possible FAILURE: (ignored)  check mdout.dhfr.bussi.dif
/home/samanta/build/amber20/test/dhfr
18,237c18
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  getting new box info from bottom of inpcrd
<  NATOM  =   22930 NTYPES =      17 NBONH =   21651 MBONA  =    1302
<  NTHETH =    2789 MTHETA =    1772 NPHIH =    5026 MPHIA  =    3140
<  NHPARM =       0 NPARM  =       0 NNB   =   41018 NRES   =    6980
<  NBONA  =    1302 NTHETA =    1772 NPHIA =    3140 NUMBND =      45
<  NUMANG =      91 NPTRA  =      33 NATYP =      32 NPHB   =       1
<  IFBOX  =       1 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
<      BOX TYPE: RECTILINEAR
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< General flags:
<      imin    =       0, nmropt  =       0
< Nature and format of input:
<      ntx     =       7, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =   10000
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =        20, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.00100, vlimit  =  10.00000
< Bussi temperature regulation:
<      temp0   = 300.00000, tempi   =   0., tautp   =   0.00200
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.
< Ewald parameters:
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
<      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
<      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
<      NFFT1 =   72       NFFT2 =   60       NFFT3 =   54
<      Cutoff=    8.000   Tol   =0.100E-4
<      Ewald Coefficient =  0.34864
<      Interpolation order =    4
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
<  begin time read from input coords =   510.050 ps
<  Number of triangulated 3-point waters found:     6810
<      Sum of charges from parm topology file =  -0.00000006
<      Forcing neutrality...
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000.0 points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
<  NSTEP =        1   TIME(PS) =     510.051  TEMP(K) =   301.29  PRESS =     0.
<  Etot   =    -57751.8286  EKtot   =     14110.5335  EPtot      =    -71862.3622
<  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
<  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3892
<  EELEC  =    -89881.6441  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.3783E-4
<  ------------------------------------------------------------------------------
<  NSTEP =        2   TIME(PS) =     510.052  TEMP(K) =   301.17  PRESS =     0.
<  Etot   =    -57751.2542  EKtot   =     14105.1266  EPtot      =    -71856.3808
<  BOND   =       454.7406  ANGLE   =      1280.2594  DIHED      =       969.1507
<  1-4 NB =       547.4649  1-4 EEL =      6661.7832  VDWAALS    =      8112.2873
<  EELEC  =    -89882.0669  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.2665E-4
<  ------------------------------------------------------------------------------
<  NSTEP =        3   TIME(PS) =     510.053  TEMP(K) =   300.93  PRESS =     0.
<  Etot   =    -57751.2839  EKtot   =     14093.8314  EPtot      =    -71845.1153
<  BOND   =       459.7271  ANGLE   =      1284.1256  DIHED      =       971.1725
<  1-4 NB =       549.0251  1-4 EEL =      6656.3554  VDWAALS    =      8116.0426
<  EELEC  =    -89881.5636  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.3677E-4
<  ------------------------------------------------------------------------------
<  NSTEP =        4   TIME(PS) =     510.054  TEMP(K) =   301.19  PRESS =     0.
<  Etot   =    -57722.7316  EKtot   =     14105.8200  EPtot      =    -71828.5516
<  BOND   =       466.5073  ANGLE   =      1288.5552  DIHED      =       974.2465
<  1-4 NB =       550.4302  1-4 EEL =      6650.2838  VDWAALS    =      8120.4462
<  EELEC  =    -89879.0208  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.6409E-4
<  ------------------------------------------------------------------------------
<  NSTEP =        5   TIME(PS) =     510.055  TEMP(K) =   300.73  PRESS =     0.
<  Etot   =    -57722.6215  EKtot   =     14084.2925  EPtot      =    -71806.9141
<  BOND   =       474.2506  ANGLE   =      1293.4147  DIHED      =       978.0408
<  1-4 NB =       551.4653  1-4 EEL =      6643.7704  VDWAALS    =      8125.2993
<  EELEC  =    -89873.1551  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.5409E-4
<  ------------------------------------------------------------------------------
<  NSTEP =        6   TIME(PS) =     510.056  TEMP(K) =   302.66  PRESS =     0.
<  Etot   =    -57607.4301  EKtot   =     14174.6532  EPtot      =    -71782.0832
<  BOND   =       481.9022  ANGLE   =      1298.1783  DIHED      =       982.0955
<  1-4 NB =       551.9377  1-4 EEL =      6637.0511  VDWAALS    =      8130.6842
<  EELEC  =    -89863.9321  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.7450E-4
<  ------------------------------------------------------------------------------
<  NSTEP =        7   TIME(PS) =     510.057  TEMP(K) =   302.08  PRESS =     0.
<  Etot   =    -57607.1996  EKtot   =     14147.7722  EPtot      =    -71754.9718
<  BOND   =       488.6632  ANGLE   =      1302.4676  DIHED      =       985.9751
<  1-4 NB =       551.7577  1-4 EEL =      6630.3279  VDWAALS    =      8136.3550
<  EELEC  =    -89850.5182  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.8283E-4
<  ------------------------------------------------------------------------------
<  NSTEP =        8   TIME(PS) =     510.058  TEMP(K) =   297.72  PRESS =     0.
<  Etot   =    -57785.1192  EKtot   =     13943.3386  EPtot      =    -71728.4578
<  BOND   =       493.6305  ANGLE   =      1305.2692  DIHED      =       989.2177
<  1-4 NB =       550.9195  1-4 EEL =      6623.8402  VDWAALS    =      8142.3555
<  EELEC  =    -89833.6904  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1234E-3
<  ------------------------------------------------------------------------------
<  NSTEP =        9   TIME(PS) =     510.059  TEMP(K) =   297.28  PRESS =     0.
<  Etot   =    -57785.1288  EKtot   =     13922.9445  EPtot      =    -71708.0733
<  BOND   =       495.7627  ANGLE   =      1304.7356  DIHED      =       991.3765
<  1-4 NB =       549.4784  1-4 EEL =      6617.8089  VDWAALS    =      8148.4297
<  EELEC  =    -89815.6651  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1438E-3
<  ------------------------------------------------------------------------------
<  NSTEP =       10   TIME(PS) =     510.060  TEMP(K) =   299.03  PRESS =     0.
<  Etot   =    -57691.4498  EKtot   =     14004.6665  EPtot      =    -71696.1164
<  BOND   =       494.9556  ANGLE   =      1300.2928  DIHED      =       992.2356
<  1-4 NB =       547.5732  1-4 EEL =      6612.3280  VDWAALS    =      8154.7304
<  EELEC  =    -89798.2320  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1466E-3
<  ------------------------------------------------------------------------------
<  NSTEP =       11   TIME(PS) =     510.061  TEMP(K) =   298.91  PRESS =     0.
<  Etot   =    -57691.5969  EKtot   =     13999.4047  EPtot      =    -71691.0015
<  BOND   =       492.1018  ANGLE   =      1293.0827  DIHED      =       991.7909
<  1-4 NB =       545.4201  1-4 EEL =      6607.4740  VDWAALS    =      8161.4823
<  EELEC  =    -89782.3532  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1420E-3
<  ------------------------------------------------------------------------------
<  NSTEP =       12   TIME(PS) =     510.062  TEMP(K) =   298.87  PRESS =     0.
<  Etot   =    -57693.2963  EKtot   =     13997.3128  EPtot      =    -71690.6091
<  BOND   =       488.4402  ANGLE   =      1284.9480  DIHED      =       990.1875
<  1-4 NB =       543.2556  1-4 EEL =      6603.3348  VDWAALS    =      8168.7499
<  EELEC  =    -89769.5251  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1529E-3
<  ------------------------------------------------------------------------------
<  NSTEP =       13   TIME(PS) =     510.063  TEMP(K) =   298.90  PRESS =     0.
<  Etot   =    -57693.4305  EKtot   =     13998.6547  EPtot      =    -71692.0853
<  BOND   =       485.2320  ANGLE   =      1278.0102  DIHED      =       987.7109
<  1-4 NB =       541.2778  1-4 EEL =      6599.9694  VDWAALS    =      8176.6318
<  EELEC  =    -89760.9173  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1489E-3
<  ------------------------------------------------------------------------------
<  NSTEP =       14   TIME(PS) =     510.064  TEMP(K) =   303.35  PRESS =     0.
<  Etot   =    -57485.7230  EKtot   =     14207.3035  EPtot      =    -71693.0265
<  BOND   =       483.4098  ANGLE   =      1274.1578  DIHED      =       984.7442
<  1-4 NB =       539.6173  1-4 EEL =      6597.4367  VDWAALS    =      8185.0863
<  EELEC  =    -89757.4787  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1182E-3
<  ------------------------------------------------------------------------------
<  NSTEP =       15   TIME(PS) =     510.065  TEMP(K) =   303.28  PRESS =     0.
<  Etot   =    -57485.6063  EKtot   =     14203.9181  EPtot      =    -71689.5244
<  BOND   =       483.6869  ANGLE   =      1275.2942  DIHED      =       981.7683
<  1-4 NB =       538.3395  1-4 EEL =      6595.7791  VDWAALS    =      8194.3620
<  EELEC  =    -89758.7545  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1138E-3
<  ------------------------------------------------------------------------------
<  NSTEP =       16   TIME(PS) =     510.066  TEMP(K) =   300.44  PRESS =     0.
<  Etot   =    -57610.4847  EKtot   =     14070.7882  EPtot      =    -71681.2729
<  BOND   =       485.5924  ANGLE   =      1281.3826  DIHED      =       979.2450
<  1-4 NB =       537.4230  1-4 EEL =      6595.0787  VDWAALS    =      8204.3384
<  EELEC  =    -89764.3330  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1033E-3
<  ------------------------------------------------------------------------------
<  NSTEP =       17   TIME(PS) =     510.067  TEMP(K) =   300.26  PRESS =     0.
<  Etot   =    -57610.3105  EKtot   =     14062.4417  EPtot      =    -71672.7522
<  BOND   =       487.5114  ANGLE   =      1290.1706  DIHED      =       977.4888
<  1-4 NB =       536.7525  1-4 EEL =      6595.3889  VDWAALS    =      8214.6950
<  EELEC  =    -89774.7594  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.9229E-4
<  ------------------------------------------------------------------------------
<  NSTEP =       18   TIME(PS) =     510.068  TEMP(K) =   299.89  PRESS =     0.
<  Etot   =    -57622.5523  EKtot   =     14044.9977  EPtot      =    -71667.5501
<  BOND   =       487.9955  ANGLE   =      1299.2701  DIHED      =       976.7235
<  1-4 NB =       536.2153  1-4 EEL =      6596.7161  VDWAALS    =      8225.1735
<  EELEC  =    -89789.6440  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.9261E-4
<  ------------------------------------------------------------------------------
<  NSTEP =       19   TIME(PS) =     510.069  TEMP(K) =   299.89  PRESS =     0.
<  Etot   =    -57622.5478  EKtot   =     14044.9835  EPtot      =    -71667.5313
<  BOND   =       486.2616  ANGLE   =      1306.6518  DIHED      =       977.0513
<  1-4 NB =       535.7306  1-4 EEL =      6599.0121  VDWAALS    =      8235.6564
<  EELEC  =    -89807.8951  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1089E-3
<  ------------------------------------------------------------------------------
<  NSTEP =       20   TIME(PS) =     510.070  TEMP(K) =   300.46  PRESS =     0.
<  Etot   =    -57601.1190  EKtot   =     14071.8261  EPtot      =    -71672.9451
<  BOND   =       482.5403  ANGLE   =      1311.1579  DIHED      =       978.4072
<  1-4 NB =       535.2391  1-4 EEL =      6602.1677  VDWAALS    =      8245.3585
<  EELEC  =    -89827.8158  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.9896E-4
<  ------------------------------------------------------------------------------
<       A V E R A G E S   O V E R      20 S T E P S
<  NSTEP =       20   TIME(PS) =     510.070  TEMP(K) =   300.42  PRESS =     0.
<  Etot   =    -57664.6357  EKtot   =     14069.7305  EPtot      =    -71734.3663
<  BOND   =       481.2540  ANGLE   =      1291.4229  DIHED      =       981.3491
<  1-4 NB =       544.2633  1-4 EEL =      6619.6149  VDWAALS    =      8165.3777
<  EELEC  =    -89817.6482  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.9811E-4
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =       20   TIME(PS) =     510.070  TEMP(K) =     1.64  PRESS =     0.
<  Etot   =        85.3156  EKtot   =        76.5911  EPtot      =        67.5213
<  BOND   =        12.6717  ANGLE   =        11.3589  DIHED      =         7.3917
<  1-4 NB =         5.9721  1-4 EEL =        24.1182  VDWAALS    =        41.9716
<  EELEC  =        46.1370  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.3861E-4
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---
>  Input errors occurred. Terminating execution.
---------------------------------------
possible FAILURE:  check mdout.mcwat.dif
/home/samanta/build/amber20/test/mcwat
100,103c100,108
< Old Energy:    -683.8177 accepted New Energy:    -684.2275
< MCRES ACCEPT. Step:         0 Residue: WAT , Residue #:     56.
< Old Energy:    -684.2275 accepted New Energy:    -683.8639
< MCRES ACCEPT. Step:         0 Residue: WAT , Residue #:    322.
---
>  mnX, mxX, mnY, mxY, mnZ, mxZ =   0.        102.85747942484493        0.        103.84877987576927        0.        103.78591722861964
> Old Energy:    -683.8177 accepted New Energy:    -684.2614
> MCRES ACCEPT. Step:         0 Residue: WAT , Residue #:    330.
> Old Energy:    -684.2614 accepted New Energy:    -683.2585
> MCRES ACCEPT. Step:         0 Residue: WAT , Residue #:    414.
> Old Energy:    -683.2585 accepted New Energy:    -683.1621
> MCRES ACCEPT. Step:         0 Residue: WAT , Residue #:    350.
>           11 energy cycle =   -683.16208835705311
>  the number of rejected energy calls is =            7
105c110
<  Etot   =      1096.6826  EKtot   =      1780.5464  EPtot      =      -683.8639
---
>  Etot   =      1097.3841  EKtot   =      1780.5462  EPtot      =      -683.1621
107,109c112,114
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7090
<  EELEC  =      -810.5729  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1104E-3
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5114
>  EELEC  =      -809.6735  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3789E-5
112c117
<  Etot   =      1096.2051  EKtot   =      1780.0681  EPtot      =      -683.8631
---
>  Etot   =      1096.9066  EKtot   =      1780.0674  EPtot      =      -683.1608
114,116c119,121
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7108
<  EELEC  =      -810.5738  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1102E-3
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5134
>  EELEC  =      -809.6742  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3643E-5
119c124
<  Etot   =      1096.2008  EKtot   =      1780.0630  EPtot      =      -683.8622
---
>  Etot   =      1096.9023  EKtot   =      1780.0618  EPtot      =      -683.1594
121,123c126,128
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7125
<  EELEC  =      -810.5747  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1100E-3
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5153
>  EELEC  =      -809.6748  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3497E-5
126c131
<  Etot   =      1096.4393  EKtot   =      1780.3000  EPtot      =      -683.8607
---
>  Etot   =      1097.1409  EKtot   =      1780.2984  EPtot      =      -683.1574
128,130c133,135
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7143
<  EELEC  =      -810.5750  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1210E-3
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5172
>  EELEC  =      -809.6747  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1454E-4
133c138
<  Etot   =      1096.6508  EKtot   =      1780.5095  EPtot      =      -683.8587
---
>  Etot   =      1097.3524  EKtot   =      1780.5075  EPtot      =      -683.1550
135,144c140,149
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7160
<  EELEC  =      -810.5747  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1432E-3
<  ------------------------------------------------------------------------------
<  NSTEP =        6   TIME(PS) =  242999.987  TEMP(K) =   488.07  PRESS =     0.
<  Etot   =      1096.8410  EKtot   =      1780.6989  EPtot      =      -683.8580
<  BOND   =         0.  ANGLE   =         0.  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7179
<  EELEC  =      -810.5759  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1430E-3
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5192
>  EELEC  =      -809.6742  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3677E-4
>  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =  242999.987  TEMP(K) =   488.06  PRESS =     0.
>  Etot   =      1097.5426  EKtot   =      1780.6964  EPtot      =      -683.1539
>  BOND   =         0.  ANGLE   =         0.  DIHED      =         0.
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5212
>  EELEC  =      -809.6750  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3662E-4
147c152
<  Etot   =      1096.6186  EKtot   =      1780.4761  EPtot      =      -683.8575
---
>  Etot   =      1097.3200  EKtot   =      1780.4730  EPtot      =      -683.1529
149,151c154,156
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7198
<  EELEC  =      -810.5773  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1429E-3
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5232
>  EELEC  =      -809.6761  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3646E-4
154c159
<  Etot   =      1096.4684  EKtot   =      1780.3252  EPtot      =      -683.8568
---
>  Etot   =      1097.1699  EKtot   =      1780.3216  EPtot      =      -683.1517
156,158c161,163
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7217
<  EELEC  =      -810.5785  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1427E-3
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5253
>  EELEC  =      -809.6771  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3631E-4
161c166
<  Etot   =      1096.5664  EKtot   =      1780.4224  EPtot      =      -683.8560
---
>  Etot   =      1097.2681  EKtot   =      1780.4186  EPtot      =      -683.1505
163,165c168,170
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7237
<  EELEC  =      -810.5796  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1425E-3
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5274
>  EELEC  =      -809.6779  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3615E-4
168c173
<  Etot   =      1096.3745  EKtot   =      1780.2295  EPtot      =      -683.8550
---
>  Etot   =      1097.0761  EKtot   =      1780.2251  EPtot      =      -683.1490
170,172c175,177
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7257
<  EELEC  =      -810.5806  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1423E-3
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5296
>  EELEC  =      -809.6786  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3599E-4
176c181
<  Etot   =      1096.5047  EKtot   =      1780.3639  EPtot      =      -683.8592
---
>  Etot   =      1097.2063  EKtot   =      1780.3616  EPtot      =      -683.1553
178,180c183,185
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.7171
<  EELEC  =      -810.5763  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1308E-3
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =       126.5203
>  EELEC  =      -809.6756  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.2438E-4
184c189
<  Etot   =         0.1969  EKtot   =         0.1961  EPtot      =         0.0029
---
>  Etot   =         0.1969  EKtot   =         0.1959  EPtot      =         0.0043
186,188c191,193
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         0.0053
<  EELEC  =         0.0025  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.1494E-4
---
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         0.0058
>  EELEC  =         0.0016  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1501E-4
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/ff19SB
89c89
<  Etot   =    -26102.0038  EKtot   =         0.  EPtot      =    -26102.0038
>  Etot   =    -26107.3866  EKtot   =         0.  EPtot      =    -26107.3866
91c91
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3828
>  1-4 NB =        74.8319  1-4 EEL =      1263.8379  VDWAALS    =      4925.4279
92c92
<  1-4 NB =        74.8319  1-4 EEL =      1263.8379  VDWAALS    =      4925.4279
>  EELEC  =    -32624.3463  EHBOND  =         0.  RESTRAINT  =         0.
93c93
<  EELEC  =    -32624.3463  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.4879E-3
94c94
<  Ewald error estimate:   0.4879E-3
>  ------------------------------------------------------------------------------
95c95
<  ------------------------------------------------------------------------------
> wrapping first mol.:      -41.34728        0.        0.
97c97
< wrapping first mol.:      -41.34728        0.        0.
>  NSTEP =        1   TIME(PS) =       0.001  TEMP(K) =   811.20  PRESS =     0.
98c98
<  NSTEP =        1   TIME(PS) =       0.001  TEMP(K) =   811.20  PRESS =     0.
>  Etot   =    -19052.4490  EKtot   =      7054.9375  EPtot      =    -26107.3866
99c99
<  Etot   =    -19047.0666  EKtot   =      7054.9372  EPtot      =    -26102.0038
>  BOND   =        16.8374  ANGLE   =       112.1837  DIHED      =       123.8409
100c100
<  BOND   =        16.8374  ANGLE   =       112.1837  DIHED      =       123.8409
>  1-4 NB =        74.8319  1-4 EEL =      1263.8379  VDWAALS    =      4925.4279
101c101
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3828
>  EELEC  =    -32624.3463  EHBOND  =         0.  RESTRAINT  =         0.
102c102
<  1-4 NB =        74.8319  1-4 EEL =      1263.8379  VDWAALS    =      4925.4279
>  Ewald error estimate:   0.4879E-3
103c103
<  EELEC  =    -32624.3463  EHBOND  =         0.  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
104c104
<  Ewald error estimate:   0.4879E-3
> wrapping first mol.:      -41.34728        0.        0.
105c105
<  ------------------------------------------------------------------------------
> wrapping first mol.:      -41.34728        0.        0.
106c106
< wrapping first mol.:      -41.34728        0.        0.
>  NSTEP =        2   TIME(PS) =       0.002  TEMP(K) =   674.41  PRESS =     0.
107c107
< wrapping first mol.:      -41.34728        0.        0.
>  Etot   =    -11933.8873  EKtot   =      5865.3106  EPtot      =    -17799.1979
108c108
<  NSTEP =        2   TIME(PS) =       0.002  TEMP(K) =   674.41  PRESS =     0.
>  BOND   =        16.9200  ANGLE   =       112.0926  DIHED      =       123.8338
109c109
<  Etot   =    -11928.5066  EKtot   =      5865.3002  EPtot      =    -17793.8068
>  1-4 NB =        74.8869  1-4 EEL =      1263.9715  VDWAALS    =      4979.5812
110c110
<  BOND   =        16.9251  ANGLE   =       112.0881  DIHED      =       123.8392
>  EELEC  =    -24370.4839  EHBOND  =         0.  RESTRAINT  =         0.
111c111
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3805
>  Ewald error estimate:   0.5192E-3
112c112
<  1-4 NB =        74.8890  1-4 EEL =      1263.9722  VDWAALS    =      4979.5816
>  ------------------------------------------------------------------------------
113c113
<  EELEC  =    -24370.4824  EHBOND  =         0.  RESTRAINT  =         0.
> wrapping first mol.:      -41.34728        0.        0.
114c114
<  Ewald error estimate:   0.5192E-3
> wrapping first mol.:      -41.34728        0.        0.
115c115
<  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =       0.003  TEMP(K) =     0.43  PRESS =     0.
116c116
< wrapping first mol.:      -41.34728        0.        0.
>  Etot   =    -17798.7719  EKtot   =         3.6974  EPtot      =    -17802.4693
117c117
< wrapping first mol.:      -41.34728        0.        0.
>  BOND   =        16.8967  ANGLE   =       112.0568  DIHED      =       123.8133
118c118
<  NSTEP =        3   TIME(PS) =       0.003  TEMP(K) =     0.42  PRESS =     0.
>  1-4 NB =        74.8839  1-4 EEL =      1263.9480  VDWAALS    =      4977.8032
119c119
<  Etot   =    -17793.3909  EKtot   =         3.6566  EPtot      =    -17797.0475
>  EELEC  =    -24371.8712  EHBOND  =         0.  RESTRAINT  =         0.
120c120
<  BOND   =        16.9164  ANGLE   =       112.0388  DIHED      =       123.8346
>  Ewald error estimate:   0.5105E-3
121c121
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3804
>  ------------------------------------------------------------------------------
122c122
<  1-4 NB =        74.8922  1-4 EEL =      1263.9509  VDWAALS    =      4977.8046
> wrapping first mol.:      -41.34728        0.        0.
123c123
<  EELEC  =    -24371.8653  EHBOND  =         0.  RESTRAINT  =         0.
> wrapping first mol.:      -41.34728        0.        0.
124c124
<  Ewald error estimate:   0.5105E-3
>  NSTEP =        4   TIME(PS) =       0.004  TEMP(K) =     1.19  PRESS =     0.
125c125
<  ------------------------------------------------------------------------------
>  Etot   =    -17798.3980  EKtot   =        10.3830  EPtot      =    -17808.7810
126c126
< wrapping first mol.:      -41.34728        0.        0.
>  BOND   =        16.8582  ANGLE   =       111.9956  DIHED      =       123.7806
127c127
< wrapping first mol.:      -41.34728        0.        0.
>  1-4 NB =        74.8798  1-4 EEL =      1263.9010  VDWAALS    =      4974.2516
128c128
<  NSTEP =        4   TIME(PS) =       0.004  TEMP(K) =     1.18  PRESS =     0.
>  EELEC  =    -24374.4479  EHBOND  =         0.  RESTRAINT  =         0.
129c129
<  Etot   =    -17793.0205  EKtot   =        10.2915  EPtot      =    -17803.3120
>  Ewald error estimate:   0.5331E-3
130c130
<  BOND   =        16.9008  ANGLE   =       111.9542  DIHED      =       123.8269
>  ------------------------------------------------------------------------------
131c131
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3804
> wrapping first mol.:      -41.34728        0.        0.
132c132
<  1-4 NB =        74.8981  1-4 EEL =      1263.9082  VDWAALS    =      4974.2546
> wrapping first mol.:      -41.34728        0.        0.
133c133
<  EELEC  =    -24374.4353  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =        5   TIME(PS) =       0.005  TEMP(K) =     2.31  PRESS =     0.
134c134
<  Ewald error estimate:   0.5331E-3
>  Etot   =    -17797.6308  EKtot   =        20.1003  EPtot      =    -17817.7311
135c135
<  ------------------------------------------------------------------------------
>  BOND   =        16.8095  ANGLE   =       111.9158  DIHED      =       123.7368
136c136
< wrapping first mol.:      -41.34728        0.        0.
>  1-4 NB =        74.8747  1-4 EEL =      1263.8346  VDWAALS    =      4968.8565
137c137
< wrapping first mol.:      -41.34728        0.        0.
>  EELEC  =    -24377.7589  EHBOND  =         0.  RESTRAINT  =         0.
138c138
<  NSTEP =        5   TIME(PS) =       0.005  TEMP(K) =     2.29  PRESS =     0.
>  Ewald error estimate:   0.5589E-3
139c139
<  Etot   =    -17792.2574  EKtot   =        19.9440  EPtot      =    -17812.2014
>  ------------------------------------------------------------------------------
140c140
<  BOND   =        16.8815  ANGLE   =       111.8395  DIHED      =       123.8162
> wrapping first mol.:      -41.34728        0.        0.
141c141
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3805
> wrapping first mol.:      -41.34728        0.        0.
142c142
<  1-4 NB =        74.9068  1-4 EEL =      1263.8490  VDWAALS    =      4968.8626
>  NSTEP =        6   TIME(PS) =       0.006  TEMP(K) =     3.70  PRESS =     0.
143c143
<  EELEC  =    -24377.7376  EHBOND  =         0.  RESTRAINT  =         0.
>  Etot   =    -17796.4478  EKtot   =        32.2062  EPtot      =    -17828.6540
144c144
<  Ewald error estimate:   0.5585E-3
>  BOND   =        16.7566  ANGLE   =       111.8270  DIHED      =       123.6848
145c145
<  ------------------------------------------------------------------------------
>  1-4 NB =        74.8690  1-4 EEL =      1263.7552  VDWAALS    =      4961.6078
146c146
< wrapping first mol.:      -41.34728        0.        0.
>  EELEC  =    -24381.1543  EHBOND  =         0.  RESTRAINT  =         0.
147c147
< wrapping first mol.:      -41.34728        0.        0.
>  Ewald error estimate:   0.5908E-3
148c148
<  NSTEP =        6   TIME(PS) =       0.006  TEMP(K) =     3.68  PRESS =     0.
>  ------------------------------------------------------------------------------
149c149
<  Etot   =    -17791.0824  EKtot   =        31.9780  EPtot      =    -17823.0604
> wrapping first mol.:      -41.34728        0.        0.
150c150
<  BOND   =        16.8626  ANGLE   =       111.7032  DIHED      =       123.8030
> wrapping first mol.:      -41.34728        0.        0.
151c151
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3805
>  NSTEP =        7   TIME(PS) =       0.007  TEMP(K) =     5.27  PRESS =     0.
152c152
<  1-4 NB =        74.9183  1-4 EEL =      1263.7811  VDWAALS    =      4961.6156
>  Etot   =    -17794.8126  EKtot   =        45.8541  EPtot      =    -17840.6667
153c153
<  EELEC  =    -24381.1246  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =        16.7052  ANGLE   =       111.7384  DIHED      =       123.6278
154c154
<  Ewald error estimate:   0.5905E-3
>  1-4 NB =        74.8631  1-4 EEL =      1263.6714  VDWAALS    =      4952.5171
155c155
<  ------------------------------------------------------------------------------
>  EELEC  =    -24383.7897  EHBOND  =         0.  RESTRAINT  =         0.
156c156
< wrapping first mol.:      -41.34728        0.        0.
>  Ewald error estimate:   0.5873E-3
157c157
< wrapping first mol.:      -41.34728        0.        0.
>  ------------------------------------------------------------------------------
158c158
<  NSTEP =        7   TIME(PS) =       0.007  TEMP(K) =     5.24  PRESS =     0.
> wrapping first mol.:      -41.34728        0.        0.
159c159
<  Etot   =    -17789.4500  EKtot   =        45.5537  EPtot      =    -17835.0038
> wrapping first mol.:      -41.34728        0.        0.
160c160
<  BOND   =        16.8471  ANGLE   =       111.5542  DIHED      =       123.7876
>  NSTEP =        8   TIME(PS) =       0.008  TEMP(K) =     6.91  PRESS =     0.
161c161
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3805
>  Etot   =    -17792.7682  EKtot   =        60.1267  EPtot      =    -17852.8949
162c162
<  1-4 NB =        74.9325  1-4 EEL =      1263.7140  VDWAALS    =      4952.5283
>  BOND   =        16.6586  ANGLE   =       111.6572  DIHED      =       123.5691
163c163
<  EELEC  =    -24383.7480  EHBOND  =         0.  RESTRAINT  =         0.
>  1-4 NB =        74.8573  1-4 EEL =      1263.5925  VDWAALS    =      4941.6082
164c164
<  Ewald error estimate:   0.5840E-3
>  EELEC  =    -24384.8379  EHBOND  =         0.  RESTRAINT  =         0.
165c165
<  ------------------------------------------------------------------------------
>  Ewald error estimate:   0.5372E-3
166c166
< wrapping first mol.:      -41.34728        0.        0.
>  ------------------------------------------------------------------------------
168c168
<  NSTEP =        8   TIME(PS) =       0.008  TEMP(K) =     6.87  PRESS =     0.
> wrapping first mol.:      -41.34728        0.        0.
169c169
<  Etot   =    -17787.4154  EKtot   =        59.7598  EPtot      =    -17847.1752
>  NSTEP =        9   TIME(PS) =       0.009  TEMP(K) =     8.53  PRESS =     0.
170c170
<  BOND   =        16.8365  ANGLE   =       111.4002  DIHED      =       123.7706
>  Etot   =    -17790.5771  EKtot   =        74.1644  EPtot      =    -17864.7416
171c171
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3804
>  BOND   =        16.6180  ANGLE   =       111.5870  DIHED      =       123.5119
172c172
<  1-4 NB =        74.9491  1-4 EEL =      1263.6582  VDWAALS    =      4941.6242
>  1-4 NB =        74.8522  1-4 EEL =      1263.5277  VDWAALS    =      4928.9170
173c173
<  EELEC  =    -24384.7944  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -24383.7553  EHBOND  =         0.  RESTRAINT  =         0.
178c178
<  NSTEP =        9   TIME(PS) =       0.009  TEMP(K) =     8.48  PRESS =     0.
>  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =    10.03  PRESS =     0.
179c179
<  Etot   =    -17785.2351  EKtot   =        73.7405  EPtot      =    -17858.9756
>  Etot   =    -17788.0311  EKtot   =        87.2681  EPtot      =    -17875.2992
181c181
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3800
>  1-4 NB =        74.8480  1-4 EEL =      1263.4850  VDWAALS    =      4914.5065
182c182
<  1-4 NB =        74.9682  1-4 EEL =      1263.6238  VDWAALS    =      4928.9365
>  EELEC  =    -24379.7083  EHBOND  =         0.  RESTRAINT  =         0.
183c183
<  EELEC  =    -24383.7133  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.5161E-3
184c184
<  Ewald error estimate:   0.5699E-3
>  ------------------------------------------------------------------------------
185c185
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R      10 S T E P S
186c186
< wrapping first mol.:      -41.34728        0.        0.
>  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   152.40  PRESS =     0.
187c187
< wrapping first mol.:      -41.34728        0.        0.
>  Etot   =    -17334.3774  EKtot   =      1325.4048  EPtot      =    -18659.7822
188c188
<  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =     9.98  PRESS =     0.
>  BOND   =        16.7643  ANGLE   =       111.8582  DIHED      =       123.6858
189c189
<  Etot   =    -17782.6919  EKtot   =        86.7986  EPtot      =    -17869.4905
>  1-4 NB =        74.8647  1-4 EEL =      1263.7525  VDWAALS    =      4952.5077
190c190
<  BOND   =        16.8263  ANGLE   =       111.0969  DIHED      =       123.7329
>  EELEC  =    -25203.2154  EHBOND  =         0.  RESTRAINT  =         0.
191c191
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3793
>  Ewald error estimate:   0.5410E-3
192c192
<  1-4 NB =        74.9896  1-4 EEL =      1263.6193  VDWAALS    =      4914.5301
>  ------------------------------------------------------------------------------
193c193
<  EELEC  =    -24379.6649  EHBOND  =         0.  RESTRAINT  =         0.
>       R M S  F L U C T U A T I O N S
194c194
<  Ewald error estimate:   0.5144E-3
>  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   296.80  PRESS =     0.
195c195
<  ------------------------------------------------------------------------------
>  Etot   =      1838.8093  EKtot   =      2581.2289  EPtot      =      2482.6588
196c196
<       A V E R A G E S   O V E R      10 S T E P S
>  BOND   =         0.1128  ANGLE   =         0.2146  DIHED      =         0.1314
197c197
<  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   152.37  PRESS =     0.
>  1-4 NB =         0.0167  1-4 EEL =         0.1663  VDWAALS    =        22.4688
198c198
<  Etot   =    -17329.0117  EKtot   =      1325.1960  EPtot      =    -18654.2077
>  EELEC  =      2473.7149  EHBOND  =         0.  RESTRAINT  =         0.
199c199
<  BOND   =        16.8664  ANGLE   =       111.7106  DIHED      =       123.8004
>  Ewald error estimate:   0.3264E-4
200c200
<  UB     =         0.  IMP     =         0.  CMAP       =         5.3805
>  ------------------------------------------------------------------------------
201c201
<  1-4 NB =        74.9176  1-4 EEL =      1263.7914  VDWAALS    =      4952.5166
> --------------------------------------------------------------------------------
202c202
<  EELEC  =    -25203.1912  EHBOND  =         0.  RESTRAINT  =         0.
>    5.  TIMINGS
203c203
<  Ewald error estimate:   0.5404E-3
> --------------------------------------------------------------------------------
### Maximum absolute error in matching lines = 1,30e+01 at line 172 field 11
### Maximum relative error in matching lines = 1,11e-01 at line 178 field 3
---------------------------------------
possible FAILURE: (ignored)  check mdout.gbsa3.dif
/home/samanta/build/amber20/test/gbsa_xfin
14,147c14
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  NATOM  =     418 NTYPES =      15 NBONH =     209 MBONA  =     215
<  NTHETH =     474 MTHETA =     291 NPHIH =     859 MPHIA  =     500
<  NHPARM =       0 NPARM  =       0 NNB   =    2321 NRES   =      26
<  NBONA  =     215 NTHETA =     291 NPHIA =     500 NUMBND =      34
<  NUMANG =      71 NPTRA  =      28 NATYP =      24 NPHB   =       0
<  IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< General flags:
<      imin    =       0, nmropt  =       0
< Nature and format of input:
<      ntx     =       5, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =    1000
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       2, ntb     =       0, igb     =       1, nsnb    =      25
<      ipol    =       0, gbsa    =       3, iesp    =       0
<      dielc   =   1.00000, cut     =  99.00000, intdiel =   1.00000
<      saltcon =   0., offset  =   0.09000, gbalpha=    1.00000
<      gbbeta  =   0., gbgamma =   0., surften =   0.00500
<      rdt     =   0., rgbmax  =  25.00000  extdiel =  78.50000
<      alpb  =        0
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =        10, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.00100, vlimit  =  20.00000
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
<  begin time read from input coords =   620.000 ps
<  Number of triangulated 3-point waters found:        0
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
<  NSTEP =        1   TIME(PS) =     620.001  TEMP(K) =   299.26  PRESS =     0.
<  Etot   =      -789.3474  EKtot   =       308.9410  EPtot      =     -1098.2884
<  BOND   =        91.5855  ANGLE   =       231.2452  DIHED      =       142.6490
<  1-4 NB =        81.1278  1-4 EEL =       734.2525  VDWAALS    =      -160.4422
<  EELEC  =     -1542.3972  EGB     =      -687.6933  RESTRAINT  =         0.
<  ESURF=        11.3842
<  ------------------------------------------------------------------------------
<  NSTEP =        2   TIME(PS) =     620.002  TEMP(K) =   304.06  PRESS =     0.
<  Etot   =      -789.4216  EKtot   =       313.8974  EPtot      =     -1103.3190
<  BOND   =        91.5759  ANGLE   =       225.6127  DIHED      =       142.9810
<  1-4 NB =        80.8594  1-4 EEL =       733.7914  VDWAALS    =      -160.2809
<  EELEC  =     -1542.2778  EGB     =      -686.9619  RESTRAINT  =         0.
<  ESURF=        11.3812
<  ------------------------------------------------------------------------------
<  NSTEP =        3   TIME(PS) =     620.003  TEMP(K) =   308.00  PRESS =     0.
<  Etot   =      -789.4534  EKtot   =       317.9624  EPtot      =     -1107.4158
<  BOND   =        91.0063  ANGLE   =       221.6226  DIHED      =       142.9988
<  1-4 NB =        80.7175  1-4 EEL =       733.6675  VDWAALS    =      -160.1715
<  EELEC  =     -1542.0772  EGB     =      -686.5584  RESTRAINT  =         0.
<  ESURF=        11.3786
<  ------------------------------------------------------------------------------
<  NSTEP =        4   TIME(PS) =     620.004  TEMP(K) =   310.60  PRESS =     0.
<  Etot   =      -789.4410  EKtot   =       320.6427  EPtot      =     -1110.0837
<  BOND   =        89.9356  ANGLE   =       219.6811  DIHED      =       142.7652
<  1-4 NB =        80.7124  1-4 EEL =       733.8852  VDWAALS    =      -160.1473
<  EELEC  =     -1541.8091  EGB     =      -686.4832  RESTRAINT  =         0.
<  ESURF=        11.3764
<  ------------------------------------------------------------------------------
<  NSTEP =        5   TIME(PS) =     620.005  TEMP(K) =   312.01  PRESS =     0.
<  Etot   =      -789.4017  EKtot   =       322.1056  EPtot      =     -1111.5073
<  BOND   =        88.4685  ANGLE   =       219.4600  DIHED      =       142.3792
<  1-4 NB =        80.8226  1-4 EEL =       734.4178  VDWAALS    =      -160.2377
<  EELEC  =     -1541.4885  EGB     =      -686.7038  RESTRAINT  =         0.
<  ESURF=        11.3746
<  ------------------------------------------------------------------------------
<  NSTEP =        6   TIME(PS) =     620.006  TEMP(K) =   312.82  PRESS =     0.
<  Etot   =      -789.3609  EKtot   =       322.9369  EPtot      =     -1112.2977
<  BOND   =        86.8256  ANGLE   =       220.0931  DIHED      =       141.9518
<  1-4 NB =        80.9939  1-4 EEL =       735.2102  VDWAALS    =      -160.4551
<  EELEC  =     -1541.1296  EGB     =      -687.1607  RESTRAINT  =         0.
<  ESURF=        11.3730
<  ------------------------------------------------------------------------------
<  NSTEP =        7   TIME(PS) =     620.007  TEMP(K) =   313.60  PRESS =     0.
<  Etot   =      -789.3416  EKtot   =       323.7457  EPtot      =     -1113.0873
<  BOND   =        85.3670  ANGLE   =       220.5616  DIHED      =       141.5815
<  1-4 NB =        81.1476  1-4 EEL =       736.1838  VDWAALS    =      -160.7814
<  EELEC  =     -1540.7417  EGB     =      -687.7771  RESTRAINT  =         0.
<  ESURF=        11.3715
<  ------------------------------------------------------------------------------
<  NSTEP =        8   TIME(PS) =     620.008  TEMP(K) =   314.64  PRESS =     0.
<  Etot   =      -789.3546  EKtot   =       324.8175  EPtot      =     -1114.1721
<  BOND   =        84.5345  ANGLE   =       220.0966  DIHED      =       141.3404
<  1-4 NB =        81.2000  1-4 EEL =       737.2456  VDWAALS    =      -161.1660
<  EELEC  =     -1540.3279  EGB     =      -688.4651  RESTRAINT  =         0.
<  ESURF=        11.3698
<  ------------------------------------------------------------------------------
<  NSTEP =        9   TIME(PS) =     620.009  TEMP(K) =   315.76  PRESS =     0.
<  Etot   =      -789.3905  EKtot   =       325.9706  EPtot      =     -1115.3611
<  BOND   =        84.7225  ANGLE   =       218.4383  DIHED      =       141.2738
<  1-4 NB =        81.0906  1-4 EEL =       738.2971  VDWAALS    =      -161.5380
<  EELEC  =     -1539.8823  EGB     =      -689.1311  RESTRAINT  =         0.
<  ESURF=        11.3679
<  ------------------------------------------------------------------------------
<  NSTEP =       10   TIME(PS) =     620.010  TEMP(K) =   316.42  PRESS =     0.
<  Etot   =      -789.4330  EKtot   =       326.6593  EPtot      =     -1116.0923
<  BOND   =        86.1213  ANGLE   =       215.8831  DIHED      =       141.4061
<  1-4 NB =        80.8093  1-4 EEL =       739.2439  VDWAALS    =      -161.8308
<  EELEC  =     -1539.3896  EGB     =      -689.7013  RESTRAINT  =         0.
<  ESURF=        11.3657
<  ------------------------------------------------------------------------------
<       A V E R A G E S   O V E R      10 S T E P S
<  NSTEP =       10   TIME(PS) =     620.010  TEMP(K) =   310.72  PRESS =     0.
<  Etot   =      -789.3946  EKtot   =       320.7679  EPtot      =     -1110.1625
<  BOND   =        88.0143  ANGLE   =       221.2694  DIHED      =       142.1327
<  1-4 NB =        80.9481  1-4 EEL =       735.6195  VDWAALS    =      -160.7051
<  EELEC  =     -1541.1521  EGB     =      -687.6636  RESTRAINT  =         0.
<  ESURF=        11.3743
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =       10   TIME(PS) =     620.010  TEMP(K) =     5.20  PRESS =     0.
<  Etot   =         0.0396  EKtot   =         5.3712  EPtot      =         5.3718
<  BOND   =         2.7062  ANGLE   =         4.0570  DIHED      =         0.6654
<  1-4 NB =         0.1760  1-4 EEL =         1.9212  VDWAALS    =         0.5749
<  EELEC  =         0.9892  EGB     =         1.0604  RESTRAINT  =         0.
<  ESURF=         0.0056
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---
>  Input errors occurred. Terminating execution.
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/cnstph/implicit
58d57
<      icnstph =       1
---------------------------------------
possible FAILURE: (ignored)  check mdout.dif
/home/samanta/build/amber20/test/phmd/implicit
165c165
<  Etot   =     -1588.8384  EKtot   =      2640.7022  EPtot      =     -4229.5406
---
>  Etot   =     -1549.0613  EKtot   =      2640.7022  EPtot      =     -4189.7635
168c168
<  EELEC  =    -13005.9383  EGB     =     -1405.2743  RESTRAINT  =         0.
---
>  EELEC  =    -13005.9383  EGB     =     -1365.4973  RESTRAINT  =         0.
170,171c170,171
<  NSTEP =        1   TIME(PS) =       0.002  TEMP(K) =   317.67  PRESS =     0.
<  Etot   =     -1913.1076  EKtot   =      2316.4331  EPtot      =     -4229.5406
---
>  NSTEP =        1   TIME(PS) =       0.002  TEMP(K) =   317.68  PRESS =     0.
>  Etot   =     -1873.2642  EKtot   =      2316.4993  EPtot      =     -4189.7635
174c174
<  EELEC  =    -13005.9383  EGB     =     -1405.2743  RESTRAINT  =         0.
---
>  EELEC  =    -13005.9383  EGB     =     -1365.4973  RESTRAINT  =         0.
176,180c176,180
<  NSTEP =        2   TIME(PS) =       0.004  TEMP(K) =   259.98  PRESS =     0.
<  Etot   =     -1992.8549  EKtot   =      1895.8043  EPtot      =     -3888.6592
<  BOND   =       184.1933  ANGLE   =       600.9011  DIHED      =      2795.9022
<  1-4 NB =       589.1393  1-4 EEL =      7913.4623  VDWAALS    =     -1560.7400
<  EELEC  =    -13003.1069  EGB     =     -1408.4106  RESTRAINT  =         0.
---
>  NSTEP =        2   TIME(PS) =       0.004  TEMP(K) =   259.99  PRESS =     0.
>  Etot   =     -1952.7729  EKtot   =      1895.8397  EPtot      =     -3848.6127
>  BOND   =       184.2139  ANGLE   =       600.9239  DIHED      =      2795.8933
>  1-4 NB =       589.1376  1-4 EEL =      7913.2020  VDWAALS    =     -1560.7341
>  EELEC  =    -13002.8579  EGB     =     -1368.3914  RESTRAINT  =         0.
183,198c183,198
<  Etot   =     -1952.5714  EKtot   =      1282.5567  EPtot      =     -3235.1281
<  BOND   =       352.4435  ANGLE   =      1011.3430  DIHED      =      2846.2364
<  1-4 NB =       605.8383  1-4 EEL =      7920.7403  VDWAALS    =     -1551.1674
<  EELEC  =    -13007.3891  EGB     =     -1413.1731  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        4   TIME(PS) =       0.008  TEMP(K) =   128.70  PRESS =     0.
<  Etot   =     -1940.7858  EKtot   =       938.4642  EPtot      =     -2879.2500
<  BOND   =       427.3007  ANGLE   =      1211.2851  DIHED      =      2904.9116
<  1-4 NB =       620.3266  1-4 EEL =      7928.4722  VDWAALS    =     -1542.2996
<  EELEC  =    -13012.6349  EGB     =     -1416.6118  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        5   TIME(PS) =       0.010  TEMP(K) =   144.09  PRESS =     0.
<  Etot   =     -1966.1739  EKtot   =      1050.6756  EPtot      =     -3016.8495
<  BOND   =       375.4937  ANGLE   =      1070.4282  DIHED      =      2951.0348
<  1-4 NB =       625.9520  1-4 EEL =      7937.1184  VDWAALS    =     -1538.2266
<  EELEC  =    -13019.5503  EGB     =     -1419.0997  RESTRAINT  =         0.
---
>  Etot   =     -1912.3878  EKtot   =      1282.5661  EPtot      =     -3194.9539
>  BOND   =       352.5296  ANGLE   =      1011.4063  DIHED      =      2846.2092
>  1-4 NB =       605.8307  1-4 EEL =      7919.9489  VDWAALS    =     -1551.1430
>  EELEC  =    -13006.6400  EGB     =     -1373.0956  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =       0.008  TEMP(K) =   128.69  PRESS =     0.
>  Etot   =     -1900.4508  EKtot   =       938.4226  EPtot      =     -2838.8734
>  BOND   =       427.4577  ANGLE   =      1211.3307  DIHED      =      2904.8780
>  1-4 NB =       620.3094  1-4 EEL =      7926.9090  VDWAALS    =     -1542.2449
>  EELEC  =    -13011.0723  EGB     =     -1376.4411  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        5   TIME(PS) =       0.010  TEMP(K) =   144.08  PRESS =     0.
>  Etot   =     -1925.6014  EKtot   =      1050.6269  EPtot      =     -2976.2283
>  BOND   =       375.6812  ANGLE   =      1070.3181  DIHED      =      2951.0314
>  1-4 NB =       625.9236  1-4 EEL =      7934.5840  VDWAALS    =     -1538.1351
>  EELEC  =    -13016.7985  EGB     =     -1378.8331  RESTRAINT  =         0.
201,468c201,468
<  Etot   =     -1992.8090  EKtot   =      1304.7714  EPtot      =     -3297.5803
<  BOND   =       309.4874  ANGLE   =       831.5434  DIHED      =      2974.9131
<  1-4 NB =       625.5802  1-4 EEL =      7946.0490  VDWAALS    =     -1537.0659
<  EELEC  =    -13027.1851  EGB     =     -1420.9025  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        7   TIME(PS) =       0.014  TEMP(K) =   185.69  PRESS =     0.
<  Etot   =     -1992.8397  EKtot   =      1354.0734  EPtot      =     -3346.9131
<  BOND   =       310.2707  ANGLE   =       776.5162  DIHED      =      2977.7407
<  1-4 NB =       626.1404  1-4 EEL =      7955.7994  VDWAALS    =     -1534.5176
<  EELEC  =    -13034.3415  EGB     =     -1424.5214  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        8   TIME(PS) =       0.016  TEMP(K) =   165.84  PRESS =     0.
<  Etot   =     -1977.6199  EKtot   =      1209.2726  EPtot      =     -3186.8925
<  BOND   =       332.8036  ANGLE   =       918.1095  DIHED      =      2966.0725
<  1-4 NB =       630.6078  1-4 EEL =      7966.8912  VDWAALS    =     -1529.0795
<  EELEC  =    -13041.0624  EGB     =     -1431.2352  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        9   TIME(PS) =       0.018  TEMP(K) =   151.77  PRESS =     0.
<  Etot   =     -1974.3962  EKtot   =      1106.7181  EPtot      =     -3081.1143
<  BOND   =       309.2083  ANGLE   =      1058.5616  DIHED      =      2947.2306
<  1-4 NB =       636.6245  1-4 EEL =      7980.1407  VDWAALS    =     -1522.8988
<  EELEC  =    -13049.0210  EGB     =     -1440.9602  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   158.05  PRESS =     0.
<  Etot   =     -1988.5616  EKtot   =      1152.4935  EPtot      =     -3141.0551
<  BOND   =       266.9526  ANGLE   =      1059.2877  DIHED      =      2927.4470
<  1-4 NB =       640.4619  1-4 EEL =      7996.0441  VDWAALS    =     -1518.7063
<  EELEC  =    -13058.7182  EGB     =     -1453.8239  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       11   TIME(PS) =       0.022  TEMP(K) =   169.40  PRESS =     0.
<  Etot   =     -2004.3461  EKtot   =      1235.2542  EPtot      =     -3239.6003
<  BOND   =       282.8855  ANGLE   =       967.2052  DIHED      =      2911.8292
<  1-4 NB =       641.0235  1-4 EEL =      8014.6654  VDWAALS    =     -1516.6483
<  EELEC  =    -13070.0451  EGB     =     -1470.5156  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       12   TIME(PS) =       0.024  TEMP(K) =   169.09  PRESS =     0.
<  Etot   =     -2010.5543  EKtot   =      1232.9743  EPtot      =     -3243.5286
<  BOND   =       358.4419  ANGLE   =       905.9336  DIHED      =      2904.0420
<  1-4 NB =       640.0953  1-4 EEL =      8033.9429  VDWAALS    =     -1514.4682
<  EELEC  =    -13081.7802  EGB     =     -1489.7358  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       13   TIME(PS) =       0.026  TEMP(K) =   159.62  PRESS =     0.
<  Etot   =     -2013.5146  EKtot   =      1163.9698  EPtot      =     -3177.4844
<  BOND   =       411.1825  ANGLE   =       928.1803  DIHED      =      2905.0244
<  1-4 NB =       639.5405  1-4 EEL =      8052.8268  VDWAALS    =     -1510.4763
<  EELEC  =    -13093.1047  EGB     =     -1510.6579  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       14   TIME(PS) =       0.028  TEMP(K) =   152.52  PRESS =     0.
<  Etot   =     -2022.7064  EKtot   =      1112.1913  EPtot      =     -3134.8977
<  BOND   =       388.9375  ANGLE   =       994.9509  DIHED      =      2912.9626
<  1-4 NB =       639.3413  1-4 EEL =      8071.0396  VDWAALS    =     -1505.5350
<  EELEC  =    -13104.1274  EGB     =     -1532.4672  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       15   TIME(PS) =       0.030  TEMP(K) =   151.69  PRESS =     0.
<  Etot   =     -2036.6818  EKtot   =      1106.1196  EPtot      =     -3142.8014
<  BOND   =       332.7306  ANGLE   =      1043.8470  DIHED      =      2925.2223
<  1-4 NB =       638.3862  1-4 EEL =      8088.5576  VDWAALS    =     -1501.9117
<  EELEC  =    -13114.2514  EGB     =     -1555.3820  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       16   TIME(PS) =       0.032  TEMP(K) =   154.45  PRESS =     0.
<  Etot   =     -2050.1800  EKtot   =      1126.2470  EPtot      =     -3176.4270
<  BOND   =       307.0386  ANGLE   =      1039.0465  DIHED      =      2939.6154
<  1-4 NB =       635.9864  1-4 EEL =      8106.4836  VDWAALS    =     -1500.5241
<  EELEC  =    -13124.8185  EGB     =     -1579.2548  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       17   TIME(PS) =       0.034  TEMP(K) =   159.71  PRESS =     0.
<  Etot   =     -2065.0313  EKtot   =      1164.6323  EPtot      =     -3229.6636
<  BOND   =       315.5758  ANGLE   =       984.0506  DIHED      =      2953.8010
<  1-4 NB =       632.3299  1-4 EEL =      8127.0737  VDWAALS    =     -1500.0197
<  EELEC  =    -13138.6765  EGB     =     -1603.7983  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       18   TIME(PS) =       0.036  TEMP(K) =   165.86  PRESS =     0.
<  Etot   =     -2084.6277  EKtot   =      1209.4485  EPtot      =     -3294.0762
<  BOND   =       320.8315  ANGLE   =       924.5889  DIHED      =      2964.6424
<  1-4 NB =       628.4533  1-4 EEL =      8152.1684  VDWAALS    =     -1498.4885
<  EELEC  =    -13155.9780  EGB     =     -1630.2943  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       19   TIME(PS) =       0.038  TEMP(K) =   166.27  PRESS =     0.
<  Etot   =     -2104.2532  EKtot   =      1212.4545  EPtot      =     -3316.7077
<  BOND   =       314.0394  ANGLE   =       922.0091  DIHED      =      2969.1070
<  1-4 NB =       625.7271  1-4 EEL =      8182.3216  VDWAALS    =     -1495.3973
<  EELEC  =    -13175.9464  EGB     =     -1658.5681  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       20   TIME(PS) =       0.040  TEMP(K) =   157.05  PRESS =     0.
<  Etot   =     -2118.8321  EKtot   =      1145.2443  EPtot      =     -3264.0764
<  BOND   =       319.8994  ANGLE   =       987.5780  DIHED      =      2965.9741
<  1-4 NB =       624.4731  1-4 EEL =      8218.9573  VDWAALS    =     -1492.0002
<  EELEC  =    -13198.2092  EGB     =     -1690.7490  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       21   TIME(PS) =       0.042  TEMP(K) =   146.72  PRESS =     0.
<  Etot   =     -2132.1955  EKtot   =      1069.8737  EPtot      =     -3202.0692
<  BOND   =       342.9268  ANGLE   =      1052.5497  DIHED      =      2957.0876
<  1-4 NB =       623.2082  1-4 EEL =      8259.8857  VDWAALS    =     -1489.9866
<  EELEC  =    -13221.4533  EGB     =     -1726.2873  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       22   TIME(PS) =       0.044  TEMP(K) =   148.39  PRESS =     0.
<  Etot   =     -2154.1984  EKtot   =      1082.0962  EPtot      =     -3236.2946
<  BOND   =       354.3425  ANGLE   =      1038.3359  DIHED      =      2947.2200
<  1-4 NB =       619.9929  1-4 EEL =      8302.7776  VDWAALS    =     -1489.7262
<  EELEC  =    -13244.7832  EGB     =     -1764.4541  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       23   TIME(PS) =       0.046  TEMP(K) =   161.86  PRESS =     0.
<  Etot   =     -2185.8391  EKtot   =      1180.2975  EPtot      =     -3366.1367
<  BOND   =       339.6732  ANGLE   =       954.5457  DIHED      =      2941.7268
<  1-4 NB =       614.5335  1-4 EEL =      8344.8199  VDWAALS    =     -1490.1923
<  EELEC  =    -13267.0246  EGB     =     -1804.2188  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       24   TIME(PS) =       0.048  TEMP(K) =   171.89  PRESS =     0.
<  Etot   =     -2216.5373  EKtot   =      1253.4522  EPtot      =     -3469.9895
<  BOND   =       324.2676  ANGLE   =       892.4256  DIHED      =      2943.1625
<  1-4 NB =       608.5966  1-4 EEL =      8383.9378  VDWAALS    =     -1490.0539
<  EELEC  =    -13286.7228  EGB     =     -1845.6030  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       25   TIME(PS) =       0.050  TEMP(K) =   167.37  PRESS =     0.
<  Etot   =     -2238.5106  EKtot   =      1220.4299  EPtot      =     -3458.9405
<  BOND   =       334.0354  ANGLE   =       914.6389  DIHED      =      2949.7499
<  1-4 NB =       604.4069  1-4 EEL =      8418.9359  VDWAALS    =     -1488.5140
<  EELEC  =    -13304.0289  EGB     =     -1888.1646  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       26   TIME(PS) =       0.052  TEMP(K) =   154.92  PRESS =     0.
<  Etot   =     -2257.5898  EKtot   =      1129.6431  EPtot      =     -3387.2329
<  BOND   =       355.4687  ANGLE   =       985.7453  DIHED      =      2956.8973
<  1-4 NB =       602.7660  1-4 EEL =      8450.4579  VDWAALS    =     -1485.8301
<  EELEC  =    -13321.2702  EGB     =     -1931.4676  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       27   TIME(PS) =       0.054  TEMP(K) =   148.94  PRESS =     0.
<  Etot   =     -2283.8070  EKtot   =      1086.0836  EPtot      =     -3369.8906
<  BOND   =       357.6283  ANGLE   =      1028.0089  DIHED      =      2960.5337
<  1-4 NB =       602.6526  1-4 EEL =      8480.5128  VDWAALS    =     -1483.0707
<  EELEC  =    -13340.0828  EGB     =     -1976.0734  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       28   TIME(PS) =       0.056  TEMP(K) =   153.55  PRESS =     0.
<  Etot   =     -2317.2347  EKtot   =      1119.6702  EPtot      =     -3436.9049
<  BOND   =       338.6231  ANGLE   =      1014.9012  DIHED      =      2960.0379
<  1-4 NB =       602.3119  1-4 EEL =      8510.1682  VDWAALS    =     -1481.2042
<  EELEC  =    -13361.1220  EGB     =     -2020.6209  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       29   TIME(PS) =       0.058  TEMP(K) =   160.79  PRESS =     0.
<  Etot   =     -2350.0031  EKtot   =      1172.4480  EPtot      =     -3522.4511
<  BOND   =       325.3606  ANGLE   =       981.2320  DIHED      =      2958.5271
<  1-4 NB =       600.5353  1-4 EEL =      8540.4504  VDWAALS    =     -1480.4871
<  EELEC  =    -13383.6138  EGB     =     -2064.4556  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       30   TIME(PS) =       0.060  TEMP(K) =   163.38  PRESS =     0.
<  Etot   =     -2378.6982  EKtot   =      1191.4004  EPtot      =     -3570.0987
<  BOND   =       332.9326  ANGLE   =       962.3024  DIHED      =      2959.9520
<  1-4 NB =       597.4737  1-4 EEL =      8572.2005  VDWAALS    =     -1480.3112
<  EELEC  =    -13407.2688  EGB     =     -2107.3799  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       31   TIME(PS) =       0.062  TEMP(K) =   161.63  PRESS =     0.
<  Etot   =     -2406.2425  EKtot   =      1178.6393  EPtot      =     -3584.8819
<  BOND   =       347.6662  ANGLE   =       961.9826  DIHED      =      2965.3647
<  1-4 NB =       594.7026  1-4 EEL =      8604.9524  VDWAALS    =     -1479.7534
<  EELEC  =    -13431.5091  EGB     =     -2148.2878  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       32   TIME(PS) =       0.064  TEMP(K) =   158.29  PRESS =     0.
<  Etot   =     -2434.2557  EKtot   =      1154.2609  EPtot      =     -3588.5167
<  BOND   =       351.9742  ANGLE   =       975.2316  DIHED      =      2972.0404
<  1-4 NB =       594.0528  1-4 EEL =      8637.3357  VDWAALS    =     -1478.4287
<  EELEC  =    -13453.9267  EGB     =     -2186.7962  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       33   TIME(PS) =       0.066  TEMP(K) =   154.21  PRESS =     0.
<  Etot   =     -2460.1424  EKtot   =      1124.4777  EPtot      =     -3584.6201
<  BOND   =       346.5161  ANGLE   =      1001.4147  DIHED      =      2975.9934
<  1-4 NB =       595.9343  1-4 EEL =      8667.8131  VDWAALS    =     -1476.9027
<  EELEC  =    -13472.7316  EGB     =     -2222.6574  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       34   TIME(PS) =       0.068  TEMP(K) =   151.09  PRESS =     0.
<  Etot   =     -2482.7253  EKtot   =      1101.7695  EPtot      =     -3584.4948
<  BOND   =       341.2967  ANGLE   =      1025.3897  DIHED      =      2974.9231
<  1-4 NB =       598.8754  1-4 EEL =      8695.7940  VDWAALS    =     -1476.4750
<  EELEC  =    -13487.3701  EGB     =     -2256.9287  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       35   TIME(PS) =       0.070  TEMP(K) =   152.56  PRESS =     0.
<  Etot   =     -2505.0535  EKtot   =      1112.4335  EPtot      =     -3617.4869
<  BOND   =       339.3562  ANGLE   =      1019.0146  DIHED      =      2969.4998
<  1-4 NB =       600.7054  1-4 EEL =      8721.0348  VDWAALS    =     -1478.0639
<  EELEC  =    -13498.5831  EGB     =     -2290.4507  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       36   TIME(PS) =       0.072  TEMP(K) =   158.65  PRESS =     0.
<  Etot   =     -2528.7742  EKtot   =      1156.8705  EPtot      =     -3685.6447
<  BOND   =       338.1453  ANGLE   =       981.5496  DIHED      =      2962.7736
<  1-4 NB =       600.3936  1-4 EEL =      8743.9350  VDWAALS    =     -1481.0553
<  EELEC  =    -13508.1448  EGB     =     -2323.2418  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       37   TIME(PS) =       0.074  TEMP(K) =   163.64  PRESS =     0.
<  Etot   =     -2549.4041  EKtot   =      1193.2593  EPtot      =     -3742.6634
<  BOND   =       337.1561  ANGLE   =       952.9689  DIHED      =      2958.1222
<  1-4 NB =       599.0204  1-4 EEL =      8764.3663  VDWAALS    =     -1483.7499
<  EELEC  =    -13515.7638  EGB     =     -2354.7836  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       38   TIME(PS) =       0.076  TEMP(K) =   163.12  PRESS =     0.
<  Etot   =     -2563.5344  EKtot   =      1189.4474  EPtot      =     -3752.9818
<  BOND   =       336.0208  ANGLE   =       963.6143  DIHED      =      2957.1428
<  1-4 NB =       598.5887  1-4 EEL =      8782.7106  VDWAALS    =     -1484.9865
<  EELEC  =    -13521.7034  EGB     =     -2384.3692  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       39   TIME(PS) =       0.078  TEMP(K) =   159.88  PRESS =     0.
<  Etot   =     -2573.9834  EKtot   =      1165.8603  EPtot      =     -3739.8437
<  BOND   =       332.5996  ANGLE   =       991.5475  DIHED      =      2959.2786
<  1-4 NB =       599.9729  1-4 EEL =      8798.5835  VDWAALS    =     -1484.8321
<  EELEC  =    -13526.0653  EGB     =     -2410.9284  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       40   TIME(PS) =       0.080  TEMP(K) =   158.74  PRESS =     0.
<  Etot   =     -2585.2214  EKtot   =      1157.5313  EPtot      =     -3742.7527
<  BOND   =       330.2943  ANGLE   =       996.4623  DIHED      =      2963.0826
<  1-4 NB =       602.4800  1-4 EEL =      8811.5646  VDWAALS    =     -1483.7575
<  EELEC  =    -13530.3754  EGB     =     -2432.5036  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       41   TIME(PS) =       0.082  TEMP(K) =   158.72  PRESS =     0.
<  Etot   =     -2595.7841  EKtot   =      1157.3993  EPtot      =     -3753.1834
<  BOND   =       338.5058  ANGLE   =       979.8779  DIHED      =      2967.4237
<  1-4 NB =       605.0691  1-4 EEL =      8820.6073  VDWAALS    =     -1482.0162
<  EELEC  =    -13533.7474  EGB     =     -2448.9036  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       42   TIME(PS) =       0.084  TEMP(K) =   155.78  PRESS =     0.
<  Etot   =     -2600.2677  EKtot   =      1135.9224  EPtot      =     -3736.1900
<  BOND   =       356.2938  ANGLE   =       978.3757  DIHED      =      2971.7091
<  1-4 NB =       607.3891  1-4 EEL =      8824.1451  VDWAALS    =     -1480.0700
<  EELEC  =    -13534.2637  EGB     =     -2459.7691  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       43   TIME(PS) =       0.086  TEMP(K) =   151.41  PRESS =     0.
<  Etot   =     -2598.9678  EKtot   =      1104.0848  EPtot      =     -3703.0526
<  BOND   =       365.3130  ANGLE   =      1000.1161  DIHED      =      2975.5949
<  1-4 NB =       609.6487  1-4 EEL =      8821.5417  VDWAALS    =     -1478.6265
<  EELEC  =    -13530.8420  EGB     =     -2465.7984  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       44   TIME(PS) =       0.088  TEMP(K) =   152.11  PRESS =     0.
<  Etot   =     -2598.1743  EKtot   =      1109.1530  EPtot      =     -3707.3273
<  BOND   =       353.5013  ANGLE   =      1005.2651  DIHED      =      2978.7240
<  1-4 NB =       612.0851  1-4 EEL =      8813.5116  VDWAALS    =     -1478.0763
<  EELEC  =    -13523.3415  EGB     =     -2468.9967  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       45   TIME(PS) =       0.090  TEMP(K) =   158.88  PRESS =     0.
<  Etot   =     -2599.9071  EKtot   =      1158.5667  EPtot      =     -3758.4738
<  BOND   =       338.5236  ANGLE   =       967.0264  DIHED      =      2980.7431
<  1-4 NB =       614.9656  1-4 EEL =      8801.5106  VDWAALS    =     -1478.3625
<  EELEC  =    -13513.5695  EGB     =     -2469.3112  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       46   TIME(PS) =       0.092  TEMP(K) =   163.57  PRESS =     0.
<  Etot   =     -2598.6785  EKtot   =      1192.7329  EPtot      =     -3791.4113
<  BOND   =       347.6099  ANGLE   =       923.2016  DIHED      =      2981.1922
<  1-4 NB =       618.5714  1-4 EEL =      8788.0504  VDWAALS    =     -1479.2541
<  EELEC  =    -13502.4003  EGB     =     -2468.3825  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       47   TIME(PS) =       0.094  TEMP(K) =   159.58  PRESS =     0.
<  Etot   =     -2588.7048  EKtot   =      1163.6739  EPtot      =     -3752.3787
<  BOND   =       375.3551  ANGLE   =       932.9106  DIHED      =      2979.3347
<  1-4 NB =       622.4018  1-4 EEL =      8775.2602  VDWAALS    =     -1480.6754
<  EELEC  =    -13491.2629  EGB     =     -2465.7029  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       48   TIME(PS) =       0.096  TEMP(K) =   152.00  PRESS =     0.
<  Etot   =     -2573.6510  EKtot   =      1108.3768  EPtot      =     -3682.0278
<  BOND   =       384.6124  ANGLE   =       993.9139  DIHED      =      2974.4953
<  1-4 NB =       624.9604  1-4 EEL =      8764.6281  VDWAALS    =     -1482.8691
<  EELEC  =    -13480.4166  EGB     =     -2461.3522  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       49   TIME(PS) =       0.098  TEMP(K) =   151.12  PRESS =     0.
<  Etot   =     -2561.9330  EKtot   =      1102.0027  EPtot      =     -3663.9357
<  BOND   =       357.0816  ANGLE   =      1040.9759  DIHED      =      2967.0574
<  1-4 NB =       625.1549  1-4 EEL =      8757.1095  VDWAALS    =     -1485.8982
<  EELEC  =    -13470.6970  EGB     =     -2454.7197  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   158.52  PRESS =     0.
<  Etot   =     -2554.3568  EKtot   =      1155.8976  EPtot      =     -3710.2543
<  BOND   =       321.7822  ANGLE   =      1028.1906  DIHED      =      2959.1542
<  1-4 NB =       623.6515  1-4 EEL =      8752.3125  VDWAALS    =     -1489.0255
<  EELEC  =    -13461.8382  EGB     =     -2444.4816  RESTRAINT  =         0.
---
>  Etot   =     -1951.8978  EKtot   =      1304.7835  EPtot      =     -3256.6813
>  BOND   =       309.6805  ANGLE   =       831.1017  DIHED      =      2974.9906
>  1-4 NB =       625.5414  1-4 EEL =      7942.3871  VDWAALS    =     -1536.9379
>  EELEC  =    -13022.7862  EGB     =     -1380.6586  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        7   TIME(PS) =       0.014  TEMP(K) =   185.71  PRESS =     0.
>  Etot   =     -1951.4946  EKtot   =      1354.1843  EPtot      =     -3305.6789
>  BOND   =       310.4781  ANGLE   =       775.6186  DIHED      =      2977.9426
>  1-4 NB =       626.0946  1-4 EEL =      7950.8883  VDWAALS    =     -1534.3561
>  EELEC  =    -13027.7504  EGB     =     -1384.5945  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        8   TIME(PS) =       0.016  TEMP(K) =   165.86  PRESS =     0.
>  Etot   =     -1935.7435  EKtot   =      1209.4734  EPtot      =     -3145.2169
>  BOND   =       333.0027  ANGLE   =       916.7898  DIHED      =      2966.4123
>  1-4 NB =       630.5609  1-4 EEL =      7960.6200  VDWAALS    =     -1528.8929
>  EELEC  =    -13031.6950  EGB     =     -1392.0148  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        9   TIME(PS) =       0.018  TEMP(K) =   151.81  PRESS =     0.
>  Etot   =     -1931.8707  EKtot   =      1106.9674  EPtot      =     -3038.8381
>  BOND   =       309.3074  ANGLE   =      1057.0247  DIHED      =      2947.6805
>  1-4 NB =       636.5820  1-4 EEL =      7972.3797  VDWAALS    =     -1522.7070
>  EELEC  =    -13036.2179  EGB     =     -1402.8874  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   158.08  PRESS =     0.
>  Etot   =     -1945.3076  EKtot   =      1152.7339  EPtot      =     -3098.0415
>  BOND   =       266.8598  ANGLE   =      1057.7848  DIHED      =      2927.9493
>  1-4 NB =       640.4251  1-4 EEL =      7986.6237  VDWAALS    =     -1518.5378
>  EELEC  =    -13041.7857  EGB     =     -1417.3607  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       11   TIME(PS) =       0.022  TEMP(K) =   169.43  PRESS =     0.
>  Etot   =     -1960.2635  EKtot   =      1235.4548  EPtot      =     -3195.7183
>  BOND   =       282.6185  ANGLE   =       965.8613  DIHED      =      2912.3211
>  1-4 NB =       640.9908  1-4 EEL =      8003.3685  VDWAALS    =     -1516.5286
>  EELEC  =    -13048.3364  EGB     =     -1436.0135  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       12   TIME(PS) =       0.024  TEMP(K) =   169.12  PRESS =     0.
>  Etot   =     -1965.6458  EKtot   =      1233.2111  EPtot      =     -3198.8569
>  BOND   =       358.1490  ANGLE   =       904.6630  DIHED      =      2904.4663
>  1-4 NB =       640.0645  1-4 EEL =      8020.5228  VDWAALS    =     -1514.4149
>  EELEC  =    -13054.7559  EGB     =     -1457.5517  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       13   TIME(PS) =       0.026  TEMP(K) =   159.69  PRESS =     0.
>  Etot   =     -1967.9167  EKtot   =      1164.4429  EPtot      =     -3132.3596
>  BOND   =       411.0401  ANGLE   =       926.7741  DIHED      =      2905.3329
>  1-4 NB =       639.5108  1-4 EEL =      8037.0169  VDWAALS    =     -1510.4990
>  EELEC  =    -13060.1741  EGB     =     -1481.3614  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       14   TIME(PS) =       0.028  TEMP(K) =   152.64  PRESS =     0.
>  Etot   =     -1976.5835  EKtot   =      1113.0810  EPtot      =     -3089.6645
>  BOND   =       389.0379  ANGLE   =       993.2915  DIHED      =      2913.1329
>  1-4 NB =       639.3156  1-4 EEL =      8052.5645  VDWAALS    =     -1505.6333
>  EELEC  =    -13064.9076  EGB     =     -1506.4661  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       15   TIME(PS) =       0.030  TEMP(K) =   151.86  PRESS =     0.
>  Etot   =     -1990.1997  EKtot   =      1107.3853  EPtot      =     -3097.5849
>  BOND   =       333.0639  ANGLE   =      1042.0733  DIHED      =      2925.2741
>  1-4 NB =       638.3728  1-4 EEL =      8067.1704  VDWAALS    =     -1502.0757
>  EELEC  =    -13068.4424  EGB     =     -1533.0214  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       16   TIME(PS) =       0.032  TEMP(K) =   154.64  PRESS =     0.
>  Etot   =     -2003.5218  EKtot   =      1127.6038  EPtot      =     -3131.1256
>  BOND   =       307.5329  ANGLE   =      1037.4947  DIHED      =      2939.6052
>  1-4 NB =       635.9972  1-4 EEL =      8082.0000  VDWAALS    =     -1500.7383
>  EELEC  =    -13072.0275  EGB     =     -1560.9898  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       17   TIME(PS) =       0.034  TEMP(K) =   159.86  PRESS =     0.
>  Etot   =     -2018.3236  EKtot   =      1165.7321  EPtot      =     -3184.0557
>  BOND   =       316.1393  ANGLE   =       983.0190  DIHED      =      2953.7991
>  1-4 NB =       632.3760  1-4 EEL =      8099.3758  VDWAALS    =     -1500.2690
>  EELEC  =    -13078.6355  EGB     =     -1589.8603  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       18   TIME(PS) =       0.036  TEMP(K) =   165.95  PRESS =     0.
>  Etot   =     -2038.0167  EKtot   =      1210.0842  EPtot      =     -3248.1010
>  BOND   =       321.3870  ANGLE   =       924.1373  DIHED      =      2964.7082
>  1-4 NB =       628.5409  1-4 EEL =      8121.2787  VDWAALS    =     -1498.7636
>  EELEC  =    -13088.2732  EGB     =     -1621.1163  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       19   TIME(PS) =       0.038  TEMP(K) =   166.30  PRESS =     0.
>  Etot   =     -2057.9276  EKtot   =      1212.6694  EPtot      =     -3270.5970
>  BOND   =       314.5299  ANGLE   =       921.9199  DIHED      =      2969.2772
>  1-4 NB =       625.8573  1-4 EEL =      8148.3501  VDWAALS    =     -1495.7009
>  EELEC  =    -13100.5312  EGB     =     -1654.2995  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       20   TIME(PS) =       0.040  TEMP(K) =   157.06  PRESS =     0.
>  Etot   =     -2072.8795  EKtot   =      1145.2932  EPtot      =     -3218.1727
>  BOND   =       320.2695  ANGLE   =       987.4799  DIHED      =      2966.2631
>  1-4 NB =       624.6439  1-4 EEL =      8182.0251  VDWAALS    =     -1492.3469
>  EELEC  =    -13114.9996  EGB     =     -1691.5076  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       21   TIME(PS) =       0.042  TEMP(K) =   146.74  PRESS =     0.
>  Etot   =     -2086.7182  EKtot   =      1070.0154  EPtot      =     -3156.7336
>  BOND   =       343.1362  ANGLE   =      1052.1525  DIHED      =      2957.4827
>  1-4 NB =       623.4130  1-4 EEL =      8220.1397  VDWAALS    =     -1490.3955
>  EELEC  =    -13130.6476  EGB     =     -1732.0145  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       22   TIME(PS) =       0.044  TEMP(K) =   148.43  PRESS =     0.
>  Etot   =     -2109.2956  EKtot   =      1082.3821  EPtot      =     -3191.6777
>  BOND   =       354.4131  ANGLE   =      1037.6402  DIHED      =      2947.6666
>  1-4 NB =       620.2190  1-4 EEL =      8260.3135  VDWAALS    =     -1490.2135
>  EELEC  =    -13146.7985  EGB     =     -1774.9180  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       23   TIME(PS) =       0.046  TEMP(K) =   161.90  PRESS =     0.
>  Etot   =     -2141.5544  EKtot   =      1180.5764  EPtot      =     -3322.1308
>  BOND   =       339.7057  ANGLE   =       953.8376  DIHED      =      2942.1240
>  1-4 NB =       614.7664  1-4 EEL =      8299.7032  VDWAALS    =     -1490.7712
>  EELEC  =    -13162.3856  EGB     =     -1819.1108  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       24   TIME(PS) =       0.048  TEMP(K) =   171.91  PRESS =     0.
>  Etot   =     -2172.8365  EKtot   =      1253.5768  EPtot      =     -3426.4133
>  BOND   =       324.3978  ANGLE   =       892.0461  DIHED      =      2943.3977
>  1-4 NB =       608.8304  1-4 EEL =      8336.1669  VDWAALS    =     -1490.7355
>  EELEC  =    -13176.2606  EGB     =     -1864.2560  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       25   TIME(PS) =       0.050  TEMP(K) =   167.36  PRESS =     0.
>  Etot   =     -2195.4448  EKtot   =      1220.4129  EPtot      =     -3415.8577
>  BOND   =       334.3510  ANGLE   =       914.7814  DIHED      =      2949.7559
>  1-4 NB =       604.6491  1-4 EEL =      8368.5210  VDWAALS    =     -1489.3040
>  EELEC  =    -13189.0166  EGB     =     -1909.5956  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       26   TIME(PS) =       0.052  TEMP(K) =   154.91  PRESS =     0.
>  Etot   =     -2215.1902  EKtot   =      1129.6337  EPtot      =     -3344.8239
>  BOND   =       355.9305  ANGLE   =       986.4314  DIHED      =      2956.6971
>  1-4 NB =       603.0323  1-4 EEL =      8397.4112  VDWAALS    =     -1486.7266
>  EELEC  =    -13202.9786  EGB     =     -1954.6211  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       27   TIME(PS) =       0.054  TEMP(K) =   148.97  PRESS =     0.
>  Etot   =     -2242.1252  EKtot   =      1086.2715  EPtot      =     -3328.3967
>  BOND   =       358.0551  ANGLE   =      1029.1553  DIHED      =      2960.2322
>  1-4 NB =       602.9561  1-4 EEL =      8424.8089  VDWAALS    =     -1484.0604
>  EELEC  =    -13219.0774  EGB     =     -2000.4665  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       28   TIME(PS) =       0.056  TEMP(K) =   153.61  PRESS =     0.
>  Etot   =     -2276.3714  EKtot   =      1120.1567  EPtot      =     -3396.5281
>  BOND   =       338.7808  ANGLE   =      1016.4160  DIHED      =      2959.7591
>  1-4 NB =       602.6550  1-4 EEL =      8451.8606  VDWAALS    =     -1482.2586
>  EELEC  =    -13238.3790  EGB     =     -2045.3620  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       29   TIME(PS) =       0.058  TEMP(K) =   160.87  PRESS =     0.
>  Etot   =     -2310.0226  EKtot   =      1173.0945  EPtot      =     -3483.1172
>  BOND   =       325.1212  ANGLE   =       983.1152  DIHED      =      2958.3539
>  1-4 NB =       600.9107  1-4 EEL =      8479.7053  VDWAALS    =     -1481.5671
>  EELEC  =    -13260.2499  EGB     =     -2088.5063  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       30   TIME(PS) =       0.060  TEMP(K) =   163.45  PRESS =     0.
>  Etot   =     -2339.6024  EKtot   =      1191.8525  EPtot      =     -3531.4549
>  BOND   =       332.3740  ANGLE   =       964.6054  DIHED      =      2959.9098
>  1-4 NB =       597.8710  1-4 EEL =      8509.2425  VDWAALS    =     -1481.3854
>  EELEC  =    -13284.3693  EGB     =     -2129.7029  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       31   TIME(PS) =       0.062  TEMP(K) =   161.64  PRESS =     0.
>  Etot   =     -2368.1606  EKtot   =      1178.6433  EPtot      =     -3546.8039
>  BOND   =       346.9951  ANGLE   =       964.5944  DIHED      =      2965.4330
>  1-4 NB =       595.1146  1-4 EEL =      8540.2164  VDWAALS    =     -1480.8122
>  EELEC  =    -13310.1513  EGB     =     -2168.1940  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       32   TIME(PS) =       0.064  TEMP(K) =   158.25  PRESS =     0.
>  Etot   =     -2397.2050  EKtot   =      1153.9652  EPtot      =     -3551.1701
>  BOND   =       351.3535  ANGLE   =       977.7693  DIHED      =      2972.1689
>  1-4 NB =       594.4798  1-4 EEL =      8571.1673  VDWAALS    =     -1479.4800
>  EELEC  =    -13334.8091  EGB     =     -2203.8198  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       33   TIME(PS) =       0.066  TEMP(K) =   154.18  PRESS =     0.
>  Etot   =     -2424.0823  EKtot   =      1124.3068  EPtot      =     -3548.3891
>  BOND   =       346.0057  ANGLE   =      1003.4396  DIHED      =      2976.1170
>  1-4 NB =       596.3838  1-4 EEL =      8600.3798  VDWAALS    =     -1477.9572
>  EELEC  =    -13357.1972  EGB     =     -2235.5607  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       34   TIME(PS) =       0.068  TEMP(K) =   151.12  PRESS =     0.
>  Etot   =     -2447.6351  EKtot   =      1101.9779  EPtot      =     -3549.6129
>  BOND   =       340.9411  ANGLE   =      1026.7546  DIHED      =      2974.9905
>  1-4 NB =       599.3614  1-4 EEL =      8627.2749  VDWAALS    =     -1477.5373
>  EELEC  =    -13376.1746  EGB     =     -2265.2235  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       35   TIME(PS) =       0.070  TEMP(K) =   152.61  PRESS =     0.
>  Etot   =     -2470.8302  EKtot   =      1112.8673  EPtot      =     -3583.6974
>  BOND   =       339.2434  ANGLE   =      1019.9574  DIHED      =      2969.5121
>  1-4 NB =       601.2427  1-4 EEL =      8651.5850  VDWAALS    =     -1479.1334
>  EELEC  =    -13392.2511  EGB     =     -2293.8535  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       36   TIME(PS) =       0.072  TEMP(K) =   158.69  PRESS =     0.
>  Etot   =     -2495.2419  EKtot   =      1157.1684  EPtot      =     -3652.4103
>  BOND   =       338.3538  ANGLE   =       982.4542  DIHED      =      2962.8020
>  1-4 NB =       600.9881  1-4 EEL =      8673.5602  VDWAALS    =     -1482.1336
>  EELEC  =    -13407.1677  EGB     =     -2321.2673  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       37   TIME(PS) =       0.074  TEMP(K) =   163.62  PRESS =     0.
>  Etot   =     -2516.3009  EKtot   =      1193.1344  EPtot      =     -3709.4354
>  BOND   =       337.6925  ANGLE   =       954.1055  DIHED      =      2958.2893
>  1-4 NB =       599.6629  1-4 EEL =      8693.0855  VDWAALS    =     -1484.8455
>  EELEC  =    -13420.3095  EGB     =     -2347.1161  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       38   TIME(PS) =       0.076  TEMP(K) =   163.02  PRESS =     0.
>  Etot   =     -2530.6478  EKtot   =      1188.7248  EPtot      =     -3719.3725
>  BOND   =       336.8247  ANGLE   =       965.0921  DIHED      =      2957.5856
>  1-4 NB =       599.2625  1-4 EEL =      8710.4351  VDWAALS    =     -1486.1090
>  EELEC  =    -13431.8280  EGB     =     -2370.6357  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       39   TIME(PS) =       0.078  TEMP(K) =   159.69  PRESS =     0.
>  Etot   =     -2541.0734  EKtot   =      1164.4377  EPtot      =     -3705.5111
>  BOND   =       333.5442  ANGLE   =       993.3686  DIHED      =      2960.1010
>  1-4 NB =       600.6645  1-4 EEL =      8725.3486  VDWAALS    =     -1485.9819
>  EELEC  =    -13442.0570  EGB     =     -2390.4992  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       40   TIME(PS) =       0.080  TEMP(K) =   158.47  PRESS =     0.
>  Etot   =     -2551.9235  EKtot   =      1155.5307  EPtot      =     -3707.4542
>  BOND   =       331.1216  ANGLE   =       998.4893  DIHED      =      2964.3061
>  1-4 NB =       603.1831  1-4 EEL =      8737.3087  VDWAALS    =     -1484.9202
>  EELEC  =    -13452.2899  EGB     =     -2404.6528  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       41   TIME(PS) =       0.082  TEMP(K) =   158.44  PRESS =     0.
>  Etot   =     -2561.7381  EKtot   =      1155.3187  EPtot      =     -3717.0568
>  BOND   =       338.8297  ANGLE   =       981.7763  DIHED      =      2968.9631
>  1-4 NB =       605.7799  1-4 EEL =      8745.2552  VDWAALS    =     -1483.1623
>  EELEC  =    -13461.7449  EGB     =     -2412.7538  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       42   TIME(PS) =       0.084  TEMP(K) =   155.56  PRESS =     0.
>  Etot   =     -2565.1007  EKtot   =      1134.3227  EPtot      =     -3699.4234
>  BOND   =       355.8313  ANGLE   =       979.8175  DIHED      =      2973.3878
>  1-4 NB =       608.0983  1-4 EEL =      8747.6475  VDWAALS    =     -1481.1680
>  EELEC  =    -13468.2250  EGB     =     -2414.8128  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       43   TIME(PS) =       0.086  TEMP(K) =   151.26  PRESS =     0.
>  Etot   =     -2562.2739  EKtot   =      1102.9966  EPtot      =     -3665.2705
>  BOND   =       364.1790  ANGLE   =      1001.1623  DIHED      =      2977.1940
>  1-4 NB =       610.3398  1-4 EEL =      8743.7451  VDWAALS    =     -1479.6811
>  EELEC  =    -13470.7121  EGB     =     -2411.4974  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       44   TIME(PS) =       0.088  TEMP(K) =   151.95  PRESS =     0.
>  Etot   =     -2559.4913  EKtot   =      1108.0039  EPtot      =     -3667.4952
>  BOND   =       352.1733  ANGLE   =      1006.4029  DIHED      =      2980.0532
>  1-4 NB =       612.7440  1-4 EEL =      8734.3516  VDWAALS    =     -1479.1603
>  EELEC  =    -13469.3888  EGB     =     -2404.6712  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       45   TIME(PS) =       0.090  TEMP(K) =   158.65  PRESS =     0.
>  Etot   =     -2558.8028  EKtot   =      1156.8456  EPtot      =     -3715.6483
>  BOND   =       337.4362  ANGLE   =       968.6808  DIHED      =      2981.6982
>  1-4 NB =       615.5853  1-4 EEL =      8720.7891  VDWAALS    =     -1479.5815
>  EELEC  =    -13465.1441  EGB     =     -2395.1125  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       46   TIME(PS) =       0.092  TEMP(K) =   163.27  PRESS =     0.
>  Etot   =     -2554.8427  EKtot   =      1190.5944  EPtot      =     -3745.4371
>  BOND   =       346.8468  ANGLE   =       925.2658  DIHED      =      2981.7668
>  1-4 NB =       619.1445  1-4 EEL =      8705.6733  VDWAALS    =     -1480.6753
>  EELEC  =    -13459.1140  EGB     =     -2384.3450  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       47   TIME(PS) =       0.094  TEMP(K) =   159.31  PRESS =     0.
>  Etot   =     -2542.1222  EKtot   =      1161.6861  EPtot      =     -3703.8083
>  BOND   =       374.7863  ANGLE   =       934.8897  DIHED      =      2979.5926
>  1-4 NB =       622.9189  1-4 EEL =      8691.3720  VDWAALS    =     -1482.3035
>  EELEC  =    -13452.3109  EGB     =     -2372.7533  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       48   TIME(PS) =       0.096  TEMP(K) =   151.77  PRESS =     0.
>  Etot   =     -2524.4423  EKtot   =      1106.7353  EPtot      =     -3631.1777
>  BOND   =       384.2135  ANGLE   =       995.5177  DIHED      =      2974.5305
>  1-4 NB =       625.4295  1-4 EEL =      8679.1963  VDWAALS    =     -1484.6674
>  EELEC  =    -13444.9903  EGB     =     -2360.4075  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       49   TIME(PS) =       0.098  TEMP(K) =   150.88  PRESS =     0.
>  Etot   =     -2510.2520  EKtot   =      1100.2373  EPtot      =     -3610.4893
>  BOND   =       356.9664  ANGLE   =      1042.4363  DIHED      =      2966.9657
>  1-4 NB =       625.6173  1-4 EEL =      8670.1566  VDWAALS    =     -1487.8183
>  EELEC  =    -13437.9446  EGB     =     -2346.8687  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   158.17  PRESS =     0.
>  Etot   =     -2500.3168  EKtot   =      1153.3773  EPtot      =     -3653.6941
>  BOND   =       321.9471  ANGLE   =      1029.9780  DIHED      =      2959.0239
>  1-4 NB =       624.1647  1-4 EEL =      8663.9657  VDWAALS    =     -1491.0225
>  EELEC  =    -13431.3040  EGB     =     -2330.4470  RESTRAINT  =         0.
471,475c471,475
<  NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   163.87  PRESS =     0.
<  Etot   =     -2273.5365  EKtot   =      1194.9511  EPtot      =     -3468.4875
<  BOND   =       333.1724  ANGLE   =       963.3606  DIHED      =      2946.9706
<  1-4 NB =       615.0331  1-4 EEL =      8398.2087  VDWAALS    =     -1498.3462
<  EELEC  =    -13292.8362  EGB     =     -1934.0505  RESTRAINT  =         0.
---
>  NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   163.84  PRESS =     0.
>  Etot   =     -2232.0743  EKtot   =      1194.7180  EPtot      =     -3426.7923
>  BOND   =       333.1714  ANGLE   =       963.8019  DIHED      =      2947.2661
>  1-4 NB =       615.3213  1-4 EEL =      8352.1674  VDWAALS    =     -1499.0222
>  EELEC  =    -13228.9981  EGB     =     -1910.5002  RESTRAINT  =         0.
478,482c478,482
<  NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =    27.70  PRESS =     0.
<  Etot   =       248.2806  EKtot   =       201.9565  EPtot      =       270.3991
<  BOND   =        49.1171  ANGLE   =       117.3066  DIHED      =        41.5974
<  1-4 NB =        15.7628  1-4 EEL =       338.2128  VDWAALS    =        23.7087
<  EELEC  =       195.8895  EGB     =       408.1518  RESTRAINT  =         0.
---
>  NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =    27.71  PRESS =     0.
>  Etot   =       250.1979  EKtot   =       202.0251  EPtot      =       271.8178
>  BOND   =        49.0506  ANGLE   =       117.4116  DIHED      =        41.7058
>  1-4 NB =        15.6166  1-4 EEL =       309.2075  VDWAALS    =        23.2332
>  EELEC  =       173.9333  EGB     =       402.6512  RESTRAINT  =         0.
---------------------------------------
possible FAILURE: (ignored)  check phmdout.dif
/home/samanta/build/amber20/test/phmd/implicit
6,54c6,54
<        2 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.50 0.51 0.49 0.50 0.49 0.50 0.51 0.49 0.50 0.49 0.50 0.50 0.50 0.50 0.50 0.51 0.50 0.49 0.50 0.50 0.51 0.50 0.50 0.49 0.50 0.50 0.50 0.50 0.51 0.50 0.49 0.51 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.49 0.50 0.49 0.50 0.50 0.50 0.51 0.50 0.50 0.50 0.49 0.50 0.50 0.50 0.51 0.50 0.49 0.49 0.49 0.51 0.50 0.50 0.50 0.50 0.50 0.50
<        3 0.49 0.48 0.50 0.50 0.49 0.49 0.50 0.49 0.51 0.49 0.49 0.49 0.50 0.51 0.49 0.49 0.49 0.49 0.50 0.49 0.51 0.50 0.51 0.50 0.48 0.51 0.50 0.51 0.50 0.50 0.48 0.50 0.50 0.50 0.49 0.52 0.50 0.48 0.51 0.49 0.50 0.50 0.50 0.50 0.49 0.50 0.49 0.49 0.49 0.50 0.50 0.50 0.51 0.50 0.50 0.49 0.50 0.50 0.49 0.51 0.49 0.49 0.51 0.50 0.53 0.50 0.50 0.49 0.48 0.50 0.49 0.51 0.52 0.50 0.47 0.49 0.49 0.51 0.50 0.50 0.50 0.51 0.50 0.50
<        4 0.48 0.47 0.50 0.49 0.49 0.49 0.50 0.49 0.51 0.49 0.49 0.49 0.50 0.51 0.48 0.49 0.48 0.49 0.50 0.49 0.51 0.50 0.51 0.50 0.47 0.51 0.51 0.51 0.50 0.50 0.48 0.50 0.49 0.50 0.49 0.53 0.50 0.47 0.51 0.49 0.49 0.50 0.50 0.50 0.49 0.49 0.48 0.49 0.49 0.50 0.50 0.50 0.52 0.50 0.51 0.49 0.50 0.50 0.48 0.51 0.48 0.49 0.51 0.50 0.54 0.50 0.50 0.49 0.47 0.50 0.49 0.51 0.53 0.50 0.45 0.48 0.48 0.52 0.50 0.50 0.49 0.51 0.51 0.50
<        5 0.47 0.47 0.50 0.49 0.49 0.49 0.51 0.48 0.51 0.49 0.49 0.49 0.50 0.51 0.48 0.48 0.47 0.48 0.50 0.49 0.52 0.49 0.51 0.49 0.46 0.51 0.51 0.52 0.50 0.50 0.47 0.51 0.49 0.50 0.49 0.54 0.50 0.45 0.52 0.49 0.49 0.50 0.51 0.50 0.48 0.49 0.48 0.48 0.49 0.50 0.49 0.49 0.53 0.50 0.51 0.49 0.50 0.51 0.47 0.51 0.47 0.48 0.52 0.50 0.56 0.49 0.50 0.48 0.46 0.51 0.49 0.52 0.54 0.50 0.43 0.47 0.48 0.52 0.50 0.50 0.49 0.52 0.51 0.50
<        6 0.46 0.46 0.50 0.49 0.49 0.48 0.51 0.48 0.51 0.49 0.48 0.48 0.50 0.52 0.47 0.47 0.46 0.47 0.51 0.48 0.52 0.49 0.52 0.49 0.44 0.51 0.52 0.52 0.50 0.50 0.47 0.51 0.48 0.50 0.49 0.55 0.50 0.44 0.52 0.48 0.48 0.50 0.51 0.50 0.48 0.48 0.47 0.47 0.49 0.50 0.49 0.49 0.53 0.50 0.52 0.48 0.51 0.51 0.46 0.52 0.46 0.48 0.52 0.50 0.58 0.49 0.51 0.48 0.45 0.51 0.48 0.53 0.56 0.50 0.39 0.46 0.47 0.52 0.51 0.50 0.48 0.52 0.52 0.49
<        7 0.45 0.45 0.50 0.48 0.49 0.47 0.52 0.47 0.52 0.48 0.48 0.48 0.50 0.53 0.46 0.46 0.45 0.46 0.51 0.48 0.53 0.49 0.52 0.49 0.43 0.51 0.52 0.53 0.51 0.50 0.46 0.51 0.48 0.51 0.48 0.56 0.50 0.43 0.52 0.48 0.47 0.50 0.51 0.50 0.47 0.47 0.45 0.45 0.50 0.51 0.48 0.48 0.54 0.50 0.53 0.48 0.51 0.51 0.45 0.52 0.46 0.47 0.53 0.50 0.60 0.48 0.51 0.47 0.43 0.51 0.48 0.54 0.57 0.50 0.36 0.45 0.46 0.53 0.51 0.50 0.48 0.53 0.53 0.49
<        8 0.45 0.44 0.50 0.48 0.49 0.47 0.52 0.47 0.52 0.48 0.48 0.48 0.51 0.54 0.45 0.45 0.43 0.45 0.52 0.48 0.54 0.48 0.52 0.48 0.42 0.51 0.53 0.53 0.51 0.51 0.45 0.52 0.48 0.51 0.47 0.57 0.50 0.41 0.53 0.48 0.46 0.50 0.52 0.50 0.46 0.46 0.44 0.44 0.50 0.51 0.48 0.48 0.56 0.50 0.54 0.48 0.51 0.52 0.44 0.53 0.44 0.46 0.54 0.50 0.62 0.48 0.52 0.47 0.42 0.51 0.47 0.55 0.58 0.50 0.32 0.44 0.45 0.54 0.51 0.50 0.47 0.54 0.54 0.48
<        9 0.44 0.42 0.49 0.47 0.50 0.46 0.53 0.46 0.53 0.48 0.47 0.48 0.51 0.54 0.44 0.43 0.42 0.43 0.53 0.47 0.54 0.47 0.53 0.48 0.40 0.51 0.53 0.54 0.52 0.51 0.43 0.52 0.47 0.51 0.47 0.59 0.50 0.39 0.54 0.47 0.45 0.49 0.52 0.51 0.44 0.45 0.43 0.43 0.50 0.51 0.48 0.48 0.57 0.50 0.55 0.47 0.52 0.52 0.43 0.54 0.43 0.45 0.54 0.50 0.65 0.47 0.53 0.46 0.40 0.51 0.46 0.56 0.60 0.51 0.28 0.42 0.43 0.55 0.51 0.50 0.46 0.56 0.54 0.47
<       10 0.43 0.41 0.49 0.46 0.50 0.45 0.53 0.46 0.54 0.47 0.46 0.48 0.51 0.55 0.44 0.42 0.40 0.42 0.54 0.46 0.55 0.46 0.53 0.48 0.39 0.51 0.54 0.54 0.53 0.52 0.41 0.53 0.47 0.51 0.46 0.60 0.50 0.38 0.55 0.46 0.44 0.49 0.53 0.51 0.43 0.44 0.43 0.41 0.50 0.51 0.47 0.47 0.58 0.50 0.56 0.47 0.53 0.52 0.42 0.54 0.42 0.44 0.55 0.50 0.68 0.46 0.54 0.46 0.38 0.51 0.45 0.56 0.61 0.51 0.23 0.41 0.42 0.55 0.51 0.50 0.45 0.57 0.55 0.47
<       11 0.42 0.39 0.48 0.46 0.50 0.45 0.54 0.45 0.54 0.47 0.46 0.48 0.51 0.56 0.43 0.41 0.38 0.40 0.56 0.46 0.56 0.45 0.54 0.48 0.37 0.51 0.54 0.55 0.53 0.52 0.40 0.54 0.46 0.52 0.46 0.62 0.49 0.36 0.55 0.46 0.43 0.49 0.53 0.52 0.41 0.43 0.43 0.40 0.51 0.51 0.47 0.47 0.60 0.50 0.57 0.47 0.54 0.52 0.41 0.55 0.41 0.43 0.56 0.50 0.71 0.45 0.56 0.45 0.37 0.51 0.44 0.57 0.63 0.51 0.19 0.39 0.41 0.56 0.51 0.50 0.45 0.59 0.57 0.46
<       12 0.42 0.38 0.47 0.45 0.51 0.44 0.55 0.44 0.55 0.47 0.45 0.48 0.52 0.56 0.42 0.40 0.36 0.38 0.58 0.45 0.57 0.44 0.55 0.48 0.35 0.51 0.55 0.56 0.54 0.52 0.38 0.55 0.45 0.53 0.45 0.63 0.49 0.34 0.56 0.45 0.42 0.49 0.54 0.52 0.39 0.41 0.42 0.38 0.51 0.51 0.47 0.47 0.61 0.50 0.59 0.46 0.55 0.53 0.40 0.56 0.40 0.42 0.56 0.50 0.73 0.44 0.57 0.45 0.35 0.50 0.42 0.58 0.64 0.51 0.15 0.37 0.39 0.57 0.50 0.51 0.44 0.61 0.58 0.46
<       13 0.41 0.36 0.46 0.44 0.51 0.43 0.56 0.44 0.56 0.47 0.44 0.48 0.52 0.56 0.42 0.39 0.34 0.36 0.60 0.45 0.58 0.43 0.55 0.47 0.33 0.51 0.55 0.57 0.55 0.53 0.36 0.56 0.44 0.53 0.45 0.65 0.48 0.32 0.56 0.44 0.40 0.49 0.55 0.53 0.37 0.40 0.42 0.37 0.51 0.51 0.47 0.47 0.63 0.50 0.60 0.45 0.56 0.53 0.39 0.57 0.39 0.40 0.57 0.50 0.76 0.43 0.58 0.44 0.33 0.49 0.41 0.59 0.66 0.51 0.12 0.35 0.38 0.58 0.50 0.51 0.43 0.63 0.59 0.45
<       14 0.40 0.35 0.44 0.43 0.52 0.42 0.57 0.43 0.57 0.47 0.43 0.49 0.53 0.57 0.41 0.38 0.31 0.33 0.63 0.44 0.59 0.43 0.56 0.47 0.31 0.51 0.56 0.58 0.56 0.53 0.34 0.56 0.43 0.54 0.44 0.67 0.48 0.30 0.57 0.43 0.39 0.48 0.56 0.54 0.35 0.38 0.42 0.35 0.52 0.52 0.47 0.46 0.65 0.51 0.61 0.45 0.56 0.53 0.38 0.57 0.37 0.38 0.57 0.49 0.79 0.42 0.60 0.42 0.32 0.49 0.40 0.59 0.68 0.51 0.08 0.33 0.36 0.60 0.50 0.51 0.43 0.65 0.60 0.45
<       15 0.38 0.34 0.43 0.42 0.52 0.41 0.58 0.43 0.58 0.47 0.42 0.49 0.53 0.57 0.41 0.37 0.29 0.31 0.65 0.44 0.60 0.42 0.57 0.46 0.28 0.51 0.56 0.59 0.57 0.53 0.33 0.57 0.42 0.55 0.43 0.68 0.47 0.28 0.57 0.42 0.38 0.48 0.57 0.55 0.34 0.37 0.41 0.33 0.53 0.52 0.47 0.46 0.66 0.51 0.63 0.45 0.57 0.53 0.37 0.58 0.36 0.36 0.58 0.49 0.82 0.41 0.62 0.41 0.30 0.48 0.38 0.60 0.70 0.52 0.06 0.31 0.34 0.61 0.50 0.51 0.42 0.67 0.62 0.45
<       16 0.37 0.32 0.41 0.40 0.53 0.40 0.59 0.42 0.59 0.47 0.41 0.50 0.54 0.57 0.40 0.35 0.26 0.28 0.67 0.44 0.61 0.41 0.57 0.46 0.26 0.50 0.57 0.59 0.58 0.54 0.31 0.58 0.40 0.56 0.43 0.70 0.46 0.27 0.57 0.41 0.36 0.48 0.58 0.55 0.31 0.35 0.42 0.32 0.53 0.52 0.47 0.46 0.68 0.51 0.64 0.44 0.58 0.53 0.36 0.59 0.35 0.35 0.59 0.48 0.85 0.40 0.64 0.40 0.28 0.47 0.38 0.61 0.72 0.52 0.03 0.30 0.33 0.63 0.50 0.51 0.40 0.69 0.63 0.44
<       17 0.35 0.30 0.40 0.39 0.55 0.39 0.61 0.42 0.60 0.47 0.39 0.50 0.54 0.58 0.40 0.34 0.24 0.26 0.69 0.43 0.63 0.40 0.58 0.45 0.24 0.51 0.58 0.60 0.59 0.55 0.29 0.60 0.39 0.58 0.42 0.72 0.45 0.25 0.58 0.41 0.35 0.47 0.59 0.56 0.29 0.33 0.42 0.30 0.54 0.53 0.48 0.45 0.69 0.51 0.66 0.44 0.59 0.53 0.35 0.60 0.33 0.33 0.60 0.48 0.87 0.39 0.66 0.38 0.26 0.46 0.37 0.62 0.74 0.52 0.02 0.28 0.31 0.65 0.49 0.50 0.39 0.71 0.64 0.43
<       18 0.34 0.29 0.38 0.37 0.56 0.38 0.62 0.41 0.60 0.47 0.38 0.50 0.55 0.58 0.40 0.33 0.21 0.23 0.71 0.43 0.64 0.39 0.59 0.45 0.22 0.51 0.58 0.61 0.60 0.56 0.27 0.61 0.37 0.59 0.41 0.74 0.44 0.24 0.58 0.40 0.33 0.47 0.61 0.56 0.27 0.32 0.42 0.28 0.55 0.53 0.48 0.45 0.71 0.51 0.67 0.43 0.60 0.53 0.34 0.61 0.31 0.31 0.61 0.47 0.89 0.38 0.69 0.36 0.23 0.45 0.36 0.63 0.76 0.52 0.01 0.26 0.29 0.66 0.49 0.50 0.38 0.73 0.66 0.43
<       19 0.32 0.28 0.36 0.35 0.57 0.37 0.64 0.40 0.61 0.47 0.36 0.51 0.56 0.58 0.39 0.32 0.19 0.20 0.73 0.42 0.65 0.38 0.60 0.44 0.20 0.50 0.60 0.62 0.62 0.56 0.24 0.62 0.36 0.61 0.40 0.75 0.43 0.23 0.58 0.39 0.32 0.46 0.62 0.57 0.25 0.30 0.42 0.26 0.55 0.53 0.48 0.45 0.73 0.51 0.68 0.43 0.61 0.53 0.33 0.62 0.30 0.29 0.63 0.47 0.91 0.37 0.71 0.35 0.21 0.43 0.35 0.63 0.78 0.52 0. 0.24 0.27 0.68 0.49 0.50 0.37 0.76 0.67 0.42
<       20 0.30 0.26 0.34 0.34 0.59 0.35 0.65 0.40 0.62 0.47 0.34 0.52 0.57 0.59 0.39 0.31 0.17 0.17 0.75 0.42 0.67 0.36 0.62 0.43 0.18 0.50 0.61 0.63 0.63 0.57 0.22 0.63 0.34 0.63 0.39 0.76 0.42 0.21 0.58 0.38 0.30 0.46 0.64 0.57 0.23 0.28 0.42 0.24 0.56 0.54 0.49 0.45 0.75 0.51 0.70 0.42 0.63 0.53 0.32 0.63 0.28 0.27 0.64 0.46 0.93 0.35 0.73 0.33 0.19 0.42 0.34 0.65 0.80 0.52 0. 0.22 0.25 0.70 0.49 0.50 0.35 0.78 0.68 0.41
<       21 0.28 0.24 0.32 0.32 0.60 0.34 0.67 0.40 0.63 0.47 0.32 0.53 0.57 0.59 0.39 0.30 0.14 0.14 0.77 0.42 0.68 0.35 0.63 0.43 0.16 0.50 0.62 0.64 0.65 0.58 0.20 0.64 0.33 0.65 0.38 0.77 0.41 0.20 0.59 0.37 0.29 0.45 0.65 0.58 0.20 0.26 0.43 0.22 0.57 0.54 0.50 0.44 0.76 0.52 0.71 0.42 0.64 0.53 0.31 0.63 0.26 0.24 0.66 0.46 0.95 0.34 0.76 0.32 0.17 0.41 0.33 0.65 0.82 0.52 0.01 0.20 0.23 0.71 0.48 0.50 0.33 0.81 0.70 0.41
<       22 0.26 0.23 0.31 0.30 0.62 0.33 0.68 0.39 0.63 0.46 0.30 0.54 0.58 0.60 0.38 0.29 0.12 0.11 0.79 0.42 0.70 0.34 0.64 0.42 0.14 0.50 0.63 0.65 0.67 0.59 0.18 0.66 0.31 0.66 0.37 0.79 0.40 0.19 0.59 0.36 0.27 0.45 0.68 0.59 0.18 0.23 0.43 0.20 0.59 0.55 0.51 0.44 0.78 0.52 0.73 0.41 0.65 0.54 0.30 0.64 0.25 0.22 0.68 0.45 0.97 0.33 0.78 0.30 0.14 0.40 0.32 0.66 0.84 0.52 0.01 0.18 0.21 0.73 0.48 0.50 0.31 0.83 0.71 0.40
<       23 0.24 0.21 0.29 0.27 0.64 0.32 0.70 0.39 0.64 0.46 0.28 0.54 0.59 0.60 0.38 0.28 0.11 0.09 0.81 0.42 0.72 0.33 0.66 0.41 0.12 0.49 0.64 0.66 0.69 0.59 0.16 0.67 0.30 0.68 0.36 0.80 0.39 0.18 0.60 0.34 0.26 0.45 0.70 0.59 0.16 0.21 0.44 0.18 0.60 0.56 0.52 0.44 0.80 0.52 0.74 0.41 0.67 0.54 0.29 0.66 0.24 0.20 0.69 0.44 0.98 0.32 0.81 0.29 0.12 0.38 0.31 0.67 0.86 0.52 0.02 0.16 0.20 0.75 0.48 0.50 0.29 0.85 0.73 0.38
<       24 0.22 0.19 0.26 0.25 0.65 0.31 0.71 0.39 0.65 0.46 0.26 0.55 0.60 0.61 0.37 0.27 0.09 0.06 0.82 0.42 0.74 0.32 0.68 0.40 0.10 0.49 0.65 0.68 0.71 0.60 0.14 0.68 0.28 0.70 0.35 0.82 0.37 0.17 0.60 0.33 0.24 0.45 0.72 0.60 0.14 0.20 0.45 0.17 0.62 0.57 0.53 0.43 0.82 0.53 0.76 0.40 0.69 0.54 0.28 0.67 0.22 0.18 0.71 0.44 0.99 0.31 0.83 0.28 0.10 0.37 0.30 0.68 0.89 0.52 0.04 0.13 0.18 0.77 0.47 0.49 0.27 0.87 0.75 0.37
<       25 0.20 0.18 0.24 0.23 0.67 0.30 0.73 0.39 0.66 0.45 0.24 0.56 0.62 0.62 0.37 0.26 0.07 0.04 0.84 0.42 0.76 0.31 0.69 0.40 0.08 0.49 0.66 0.69 0.73 0.61 0.12 0.69 0.26 0.71 0.34 0.83 0.36 0.17 0.61 0.31 0.23 0.45 0.74 0.60 0.13 0.18 0.45 0.15 0.63 0.58 0.54 0.43 0.84 0.53 0.78 0.40 0.71 0.55 0.27 0.68 0.20 0.16 0.73 0.43 1.00 0.29 0.85 0.26 0.08 0.35 0.29 0.68 0.90 0.52 0.06 0.11 0.16 0.79 0.47 0.49 0.26 0.89 0.76 0.36
<       26 0.18 0.16 0.22 0.21 0.69 0.29 0.74 0.40 0.68 0.45 0.21 0.57 0.63 0.62 0.37 0.25 0.06 0.03 0.86 0.42 0.77 0.30 0.71 0.40 0.06 0.48 0.67 0.70 0.75 0.61 0.10 0.70 0.24 0.73 0.33 0.85 0.35 0.16 0.62 0.30 0.22 0.44 0.76 0.60 0.11 0.16 0.46 0.13 0.65 0.59 0.55 0.43 0.86 0.54 0.79 0.40 0.73 0.55 0.27 0.69 0.19 0.13 0.74 0.42 1.00 0.28 0.88 0.25 0.06 0.34 0.28 0.69 0.92 0.52 0.07 0.10 0.14 0.81 0.46 0.49 0.24 0.91 0.78 0.35
<       27 0.16 0.14 0.20 0.19 0.71 0.28 0.76 0.40 0.69 0.45 0.20 0.58 0.64 0.63 0.37 0.24 0.05 0.01 0.87 0.42 0.79 0.29 0.73 0.39 0.05 0.47 0.68 0.72 0.77 0.62 0.08 0.71 0.22 0.75 0.32 0.86 0.33 0.16 0.62 0.28 0.21 0.44 0.78 0.60 0.10 0.13 0.48 0.12 0.67 0.60 0.57 0.42 0.88 0.55 0.81 0.40 0.74 0.55 0.26 0.70 0.17 0.11 0.77 0.41 1.00 0.26 0.90 0.23 0.04 0.32 0.27 0.70 0.94 0.53 0.10 0.08 0.13 0.83 0.46 0.48 0.22 0.93 0.79 0.34
<       28 0.14 0.13 0.17 0.16 0.73 0.27 0.78 0.40 0.70 0.45 0.18 0.59 0.66 0.64 0.36 0.23 0.04 0.01 0.89 0.42 0.81 0.27 0.75 0.39 0.04 0.47 0.70 0.74 0.79 0.63 0.07 0.73 0.20 0.77 0.31 0.87 0.32 0.15 0.63 0.26 0.20 0.44 0.80 0.61 0.08 0.11 0.49 0.10 0.69 0.61 0.58 0.42 0.90 0.55 0.83 0.40 0.76 0.55 0.26 0.71 0.15 0.09 0.79 0.40 0.99 0.25 0.92 0.22 0.02 0.30 0.26 0.71 0.96 0.53 0.12 0.06 0.11 0.85 0.45 0.48 0.20 0.95 0.81 0.32
<       29 0.13 0.11 0.16 0.14 0.75 0.26 0.80 0.40 0.71 0.44 0.16 0.60 0.67 0.65 0.36 0.22 0.03 0. 0.91 0.42 0.83 0.26 0.77 0.39 0.03 0.46 0.72 0.75 0.82 0.64 0.05 0.74 0.18 0.78 0.30 0.88 0.30 0.15 0.63 0.24 0.19 0.44 0.82 0.61 0.07 0.09 0.51 0.08 0.72 0.62 0.60 0.42 0.92 0.56 0.84 0.40 0.78 0.55 0.25 0.72 0.13 0.08 0.81 0.39 0.99 0.23 0.94 0.21 0.01 0.28 0.25 0.72 0.97 0.54 0.14 0.05 0.10 0.87 0.44 0.48 0.18 0.97 0.82 0.31
<       30 0.11 0.09 0.14 0.12 0.77 0.24 0.82 0.40 0.73 0.44 0.14 0.60 0.69 0.65 0.35 0.22 0.02 0. 0.92 0.41 0.85 0.24 0.79 0.39 0.02 0.45 0.74 0.77 0.84 0.65 0.04 0.75 0.16 0.80 0.28 0.90 0.28 0.15 0.64 0.23 0.18 0.44 0.84 0.61 0.06 0.07 0.53 0.07 0.74 0.62 0.61 0.42 0.94 0.57 0.86 0.39 0.80 0.56 0.25 0.73 0.12 0.06 0.83 0.39 0.98 0.22 0.95 0.19 0. 0.26 0.24 0.73 0.98 0.54 0.16 0.03 0.08 0.88 0.44 0.48 0.15 0.98 0.84 0.30
<       31 0.09 0.08 0.12 0.10 0.78 0.23 0.84 0.40 0.74 0.43 0.12 0.61 0.71 0.66 0.34 0.21 0.01 0. 0.94 0.41 0.87 0.22 0.81 0.39 0.01 0.45 0.76 0.78 0.86 0.66 0.02 0.77 0.15 0.82 0.27 0.91 0.26 0.15 0.65 0.21 0.17 0.44 0.86 0.61 0.04 0.06 0.54 0.05 0.77 0.63 0.63 0.42 0.95 0.58 0.87 0.39 0.82 0.56 0.25 0.74 0.10 0.04 0.85 0.38 0.96 0.20 0.97 0.18 0. 0.24 0.23 0.74 0.99 0.55 0.18 0.02 0.06 0.90 0.43 0.48 0.13 0.99 0.86 0.29
<       32 0.07 0.07 0.10 0.08 0.80 0.21 0.86 0.41 0.75 0.43 0.10 0.62 0.73 0.67 0.33 0.21 0. 0.01 0.95 0.40 0.89 0.20 0.83 0.38 0. 0.44 0.78 0.80 0.88 0.67 0.01 0.79 0.13 0.84 0.25 0.92 0.25 0.15 0.65 0.19 0.16 0.44 0.88 0.61 0.03 0.04 0.56 0.04 0.79 0.64 0.65 0.41 0.96 0.58 0.88 0.38 0.84 0.56 0.25 0.74 0.09 0.03 0.87 0.38 0.95 0.19 0.98 0.16 0. 0.22 0.22 0.75 1.00 0.56 0.20 0.01 0.05 0.91 0.42 0.48 0.11 1.00 0.88 0.27
<       33 0.06 0.05 0.08 0.07 0.82 0.20 0.89 0.41 0.76 0.42 0.08 0.62 0.75 0.69 0.33 0.21 0. 0.01 0.96 0.40 0.90 0.19 0.85 0.38 0. 0.43 0.80 0.81 0.90 0.68 0.01 0.80 0.12 0.86 0.24 0.93 0.23 0.16 0.66 0.18 0.15 0.43 0.90 0.62 0.02 0.03 0.58 0.03 0.81 0.65 0.66 0.41 0.98 0.59 0.90 0.38 0.85 0.56 0.25 0.75 0.08 0.02 0.89 0.37 0.93 0.17 0.99 0.15 0. 0.20 0.21 0.76 1.00 0.57 0.22 0. 0.04 0.92 0.41 0.48 0.10 1.00 0.89 0.26
<       34 0.05 0.04 0.07 0.05 0.83 0.18 0.91 0.41 0.76 0.41 0.07 0.64 0.76 0.70 0.32 0.21 0. 0.02 0.97 0.40 0.92 0.17 0.86 0.37 0. 0.43 0.83 0.83 0.92 0.69 0. 0.82 0.10 0.87 0.22 0.94 0.21 0.16 0.67 0.16 0.14 0.43 0.92 0.62 0.02 0.02 0.60 0.02 0.83 0.65 0.68 0.41 0.99 0.60 0.91 0.37 0.87 0.57 0.26 0.76 0.07 0.01 0.91 0.36 0.91 0.16 1.00 0.13 0.01 0.18 0.20 0.77 1.00 0.57 0.23 0. 0.03 0.94 0.40 0.48 0.08 1.00 0.91 0.24
<       35 0.04 0.03 0.06 0.04 0.85 0.16 0.92 0.41 0.77 0.40 0.05 0.65 0.78 0.72 0.30 0.21 0. 0.04 0.98 0.39 0.93 0.15 0.88 0.36 0. 0.43 0.85 0.85 0.94 0.70 0. 0.83 0.09 0.89 0.21 0.94 0.19 0.16 0.67 0.15 0.12 0.43 0.93 0.63 0.01 0.01 0.62 0.01 0.85 0.66 0.70 0.40 0.99 0.61 0.92 0.37 0.89 0.57 0.26 0.76 0.06 0.01 0.93 0.36 0.90 0.14 1.00 0.12 0.02 0.16 0.19 0.78 1.00 0.58 0.24 0. 0.02 0.94 0.39 0.49 0.07 1.00 0.93 0.22
<       36 0.02 0.02 0.04 0.03 0.86 0.15 0.94 0.42 0.78 0.40 0.04 0.66 0.80 0.74 0.29 0.20 0.01 0.05 0.99 0.38 0.94 0.13 0.90 0.36 0. 0.42 0.87 0.87 0.95 0.72 0. 0.85 0.07 0.90 0.19 0.95 0.18 0.16 0.68 0.14 0.11 0.42 0.95 0.64 0. 0.01 0.64 0.01 0.87 0.67 0.71 0.40 1.00 0.63 0.93 0.37 0.90 0.57 0.27 0.77 0.05 0. 0.94 0.35 0.88 0.13 1.00 0.11 0.04 0.15 0.18 0.79 0.99 0.59 0.25 0. 0.01 0.95 0.39 0.49 0.06 0.99 0.94 0.20
<       37 0.02 0.02 0.03 0.02 0.87 0.13 0.96 0.42 0.78 0.40 0.03 0.67 0.81 0.75 0.28 0.20 0.01 0.07 1.00 0.38 0.95 0.11 0.91 0.35 0. 0.42 0.89 0.88 0.97 0.73 0. 0.86 0.06 0.91 0.17 0.96 0.16 0.17 0.68 0.13 0.10 0.41 0.96 0.64 0. 0.00 0.66 0. 0.89 0.68 0.73 0.39 1.00 0.64 0.95 0.36 0.92 0.57 0.27 0.77 0.04 0. 0.96 0.34 0.86 0.12 1.00 0.09 0.05 0.13 0.17 0.80 0.98 0.60 0.26 0.01 0. 0.96 0.38 0.50 0.05 0.98 0.96 0.18
<       38 0.01 0.01 0.02 0.01 0.89 0.12 0.97 0.42 0.79 0.39 0.02 0.69 0.83 0.77 0.27 0.21 0.02 0.08 1.00 0.38 0.97 0.10 0.93 0.34 0.01 0.42 0.91 0.90 0.98 0.75 0.01 0.88 0.05 0.92 0.15 0.96 0.14 0.17 0.69 0.11 0.09 0.41 0.97 0.65 0. 0.00 0.67 0. 0.91 0.68 0.75 0.38 1.00 0.65 0.96 0.35 0.93 0.58 0.28 0.78 0.03 0. 0.97 0.33 0.84 0.11 0.99 0.08 0.07 0.11 0.16 0.81 0.97 0.61 0.26 0.01 0. 0.97 0.37 0.50 0.04 0.97 0.97 0.16
<       39 0.01 0. 0.01 0.01 0.90 0.10 0.98 0.42 0.80 0.39 0.01 0.70 0.84 0.79 0.26 0.21 0.03 0.10 1.00 0.37 0.97 0.08 0.94 0.33 0.01 0.43 0.93 0.92 0.99 0.77 0.02 0.89 0.04 0.93 0.14 0.97 0.13 0.18 0.69 0.10 0.07 0.40 0.98 0.66 0. 0.00 0.69 0. 0.93 0.69 0.77 0.38 1.00 0.66 0.97 0.35 0.94 0.58 0.29 0.78 0.02 0. 0.98 0.32 0.82 0.09 0.98 0.07 0.09 0.09 0.15 0.82 0.96 0.62 0.26 0.02 0. 0.97 0.35 0.50 0.03 0.95 0.98 0.14
<       40 0. 0.00 0.01 0. 0.91 0.08 0.99 0.42 0.80 0.39 0. 0.72 0.86 0.80 0.24 0.21 0.04 0.11 1.00 0.37 0.98 0.07 0.96 0.33 0.02 0.43 0.94 0.94 0.99 0.79 0.03 0.90 0.03 0.94 0.12 0.98 0.11 0.19 0.70 0.09 0.06 0.40 0.99 0.67 0. 0.00 0.70 0. 0.95 0.70 0.79 0.38 0.99 0.67 0.97 0.34 0.96 0.58 0.30 0.79 0.02 0. 0.99 0.31 0.81 0.08 0.97 0.06 0.11 0.08 0.14 0.83 0.94 0.63 0.26 0.04 0. 0.98 0.34 0.51 0.02 0.94 0.99 0.12
<       41 0. 0.00 0. 0.00 0.93 0.07 1.00 0.42 0.81 0.39 0. 0.73 0.87 0.82 0.23 0.21 0.05 0.13 1.00 0.37 0.99 0.05 0.97 0.32 0.03 0.43 0.96 0.95 1.00 0.80 0.04 0.92 0.02 0.95 0.10 0.98 0.09 0.20 0.70 0.08 0.05 0.39 0.99 0.67 0.01 0.01 0.72 0. 0.96 0.71 0.82 0.37 0.99 0.68 0.98 0.34 0.97 0.58 0.31 0.79 0.01 0.01 1.00 0.30 0.79 0.07 0.96 0.05 0.13 0.06 0.13 0.84 0.92 0.64 0.26 0.05 0. 0.98 0.33 0.51 0.01 0.92 0.99 0.10
<       42 0. 0.00 0. 0.00 0.94 0.06 1.00 0.42 0.82 0.39 0. 0.75 0.89 0.84 0.21 0.22 0.07 0.14 0.99 0.37 0.99 0.04 0.98 0.31 0.04 0.43 0.97 0.96 1.00 0.82 0.05 0.93 0.01 0.96 0.08 0.99 0.08 0.21 0.71 0.07 0.04 0.38 1.00 0.68 0.01 0.01 0.73 0.01 0.97 0.72 0.84 0.37 0.98 0.70 0.99 0.33 0.97 0.58 0.33 0.79 0.01 0.01 1.00 0.28 0.77 0.06 0.95 0.04 0.15 0.05 0.12 0.85 0.90 0.65 0.25 0.07 0.01 0.99 0.32 0.52 0.01 0.90 1.00 0.08
<       43 0. 0.01 0. 0.00 0.95 0.05 1.00 0.42 0.82 0.39 0. 0.76 0.90 0.86 0.19 0.22 0.08 0.16 0.99 0.36 1.00 0.03 0.99 0.30 0.05 0.43 0.98 0.97 1.00 0.83 0.06 0.94 0.01 0.97 0.07 0.99 0.06 0.22 0.71 0.06 0.03 0.37 1.00 0.69 0.02 0.02 0.74 0.02 0.99 0.73 0.86 0.36 0.97 0.71 0.99 0.32 0.98 0.59 0.34 0.79 0.01 0.02 1.00 0.27 0.75 0.05 0.93 0.04 0.16 0.04 0.11 0.86 0.88 0.66 0.25 0.08 0.01 0.99 0.31 0.52 0. 0.88 1.00 0.06
<       44 0. 0.01 0. 0.00 0.95 0.04 1.00 0.42 0.83 0.39 0. 0.78 0.91 0.88 0.18 0.23 0.09 0.17 0.98 0.36 1.00 0.02 0.99 0.29 0.06 0.43 0.99 0.98 1.00 0.85 0.08 0.95 0.01 0.97 0.05 0.99 0.05 0.23 0.72 0.05 0.03 0.36 1.00 0.69 0.03 0.03 0.75 0.02 0.99 0.74 0.88 0.36 0.95 0.71 1.00 0.31 0.99 0.59 0.36 0.80 0.01 0.03 1.00 0.26 0.74 0.04 0.91 0.03 0.19 0.03 0.10 0.87 0.86 0.67 0.24 0.10 0.02 0.99 0.29 0.53 0. 0.86 1.00 0.05
<       45 0.01 0.02 0.01 0.01 0.96 0.03 0.99 0.42 0.84 0.39 0.01 0.79 0.93 0.90 0.16 0.23 0.11 0.18 0.97 0.35 1.00 0.01 1.00 0.28 0.07 0.44 1.00 0.99 0.99 0.87 0.09 0.96 0. 0.98 0.04 1.00 0.04 0.24 0.72 0.04 0.02 0.36 1.00 0.70 0.04 0.04 0.76 0.03 1.00 0.75 0.90 0.35 0.94 0.72 1.00 0.30 0.99 0.60 0.37 0.80 0. 0.04 0.99 0.24 0.72 0.03 0.89 0.02 0.21 0.02 0.09 0.88 0.85 0.68 0.23 0.12 0.03 1.00 0.28 0.53 0. 0.84 1.00 0.04
<       46 0.01 0.03 0.01 0.01 0.97 0.02 0.98 0.42 0.85 0.39 0.02 0.81 0.94 0.92 0.14 0.24 0.12 0.19 0.96 0.35 1.00 0.01 1.00 0.27 0.08 0.45 1.00 1.00 0.99 0.88 0.11 0.96 0. 0.98 0.03 1.00 0.03 0.25 0.72 0.03 0.02 0.34 1.00 0.71 0.04 0.05 0.77 0.04 1.00 0.76 0.92 0.35 0.92 0.73 1.00 0.29 0.99 0.60 0.39 0.80 0. 0.05 0.98 0.23 0.71 0.02 0.87 0.02 0.23 0.01 0.08 0.89 0.83 0.70 0.21 0.14 0.04 1.00 0.26 0.53 0. 0.82 0.99 0.02
<       47 0.02 0.04 0.02 0.02 0.98 0.02 0.97 0.43 0.85 0.40 0.03 0.83 0.95 0.94 0.12 0.25 0.13 0.19 0.95 0.34 1.00 0. 1.00 0.26 0.09 0.46 1.00 1.00 0.98 0.90 0.13 0.97 0. 0.99 0.02 1.00 0.02 0.26 0.73 0.02 0.01 0.33 0.99 0.71 0.05 0.07 0.77 0.06 1.00 0.77 0.93 0.34 0.90 0.74 1.00 0.27 1.00 0.61 0.40 0.81 0. 0.06 0.97 0.22 0.70 0.01 0.85 0.01 0.25 0.01 0.07 0.89 0.81 0.71 0.19 0.16 0.05 1.00 0.25 0.54 0. 0.80 0.98 0.02
<       48 0.02 0.05 0.03 0.03 0.98 0.01 0.95 0.43 0.86 0.39 0.04 0.85 0.95 0.95 0.10 0.26 0.15 0.20 0.93 0.33 0.99 0. 1.00 0.25 0.10 0.46 1.00 1.00 0.97 0.92 0.15 0.98 0. 0.99 0.01 1.00 0.02 0.27 0.73 0.02 0.01 0.32 0.99 0.72 0.07 0.08 0.78 0.07 1.00 0.79 0.95 0.33 0.88 0.76 1.00 0.26 1.00 0.62 0.42 0.81 0. 0.07 0.96 0.21 0.69 0.01 0.84 0.01 0.26 0. 0.06 0.90 0.79 0.72 0.17 0.17 0.06 1.00 0.24 0.54 0.01 0.78 0.98 0.01
<       49 0.03 0.06 0.04 0.04 0.99 0. 0.93 0.42 0.86 0.39 0.05 0.87 0.96 0.97 0.09 0.26 0.16 0.20 0.92 0.32 0.99 0. 1.00 0.24 0.11 0.47 0.99 1.00 0.96 0.93 0.17 0.98 0.01 1.00 0.01 1.00 0.01 0.29 0.73 0.01 0.01 0.31 0.98 0.72 0.08 0.09 0.78 0.08 0.99 0.80 0.96 0.33 0.86 0.77 0.99 0.25 1.00 0.62 0.44 0.81 0. 0.08 0.95 0.20 0.68 0. 0.82 0. 0.28 0. 0.05 0.91 0.77 0.74 0.15 0.19 0.07 1.00 0.23 0.54 0.01 0.76 0.96 0.01
<       50 0.03 0.07 0.05 0.05 0.99 0. 0.91 0.42 0.87 0.38 0.06 0.89 0.97 0.98 0.07 0.27 0.17 0.21 0.90 0.31 0.98 0. 0.99 0.23 0.12 0.48 0.99 1.00 0.95 0.94 0.19 0.99 0.01 1.00 0. 1.00 0.01 0.30 0.73 0.01 0. 0.30 0.98 0.73 0.09 0.11 0.78 0.10 0.98 0.81 0.97 0.32 0.83 0.78 0.99 0.24 1.00 0.63 0.46 0.82 0. 0.10 0.94 0.19 0.67 0. 0.81 0. 0.29 0. 0.04 0.92 0.76 0.75 0.13 0.21 0.08 1.00 0.22 0.55 0.02 0.75 0.95 0.
---
>        2 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.50 0.51 0.49 0.50 0.49 0.50 0.51 0.49 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.51 0.50 0.49 0.50 0.50 0.51 0.50 0.50 0.49 0.50 0.50 0.50 0.50 0.51 0.50 0.49 0.51 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.49 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.49 0.50 0.49 0.50 0.50 0.50 0.51 0.50 0.50 0.50 0.49 0.50 0.50 0.50 0.51 0.50 0.49 0.49 0.49 0.51 0.50 0.50 0.50 0.50 0.50 0.50
>        3 0.49 0.48 0.50 0.50 0.49 0.49 0.50 0.49 0.51 0.49 0.49 0.49 0.50 0.51 0.49 0.49 0.49 0.49 0.50 0.49 0.51 0.50 0.51 0.50 0.48 0.51 0.50 0.51 0.50 0.50 0.48 0.50 0.50 0.50 0.49 0.52 0.50 0.47 0.51 0.49 0.50 0.50 0.50 0.50 0.49 0.50 0.49 0.49 0.49 0.50 0.50 0.50 0.51 0.50 0.50 0.49 0.50 0.50 0.48 0.50 0.49 0.49 0.51 0.50 0.52 0.50 0.50 0.49 0.48 0.50 0.49 0.51 0.52 0.50 0.47 0.49 0.49 0.51 0.50 0.50 0.50 0.50 0.50 0.50
>        4 0.48 0.47 0.50 0.49 0.49 0.49 0.50 0.49 0.51 0.49 0.49 0.49 0.50 0.51 0.48 0.48 0.48 0.48 0.50 0.49 0.51 0.50 0.51 0.50 0.47 0.51 0.51 0.51 0.50 0.50 0.48 0.50 0.50 0.50 0.49 0.53 0.50 0.46 0.51 0.49 0.49 0.50 0.50 0.50 0.49 0.49 0.47 0.49 0.49 0.50 0.49 0.50 0.52 0.50 0.51 0.49 0.50 0.51 0.47 0.51 0.48 0.49 0.51 0.50 0.54 0.50 0.50 0.49 0.47 0.50 0.49 0.51 0.53 0.50 0.45 0.48 0.48 0.52 0.50 0.50 0.49 0.51 0.51 0.50
>        5 0.47 0.47 0.50 0.49 0.49 0.49 0.50 0.48 0.50 0.49 0.49 0.48 0.50 0.51 0.48 0.47 0.47 0.47 0.50 0.49 0.52 0.49 0.51 0.49 0.46 0.51 0.51 0.52 0.50 0.50 0.47 0.50 0.49 0.50 0.49 0.54 0.50 0.44 0.51 0.49 0.48 0.50 0.50 0.50 0.48 0.49 0.46 0.48 0.49 0.50 0.49 0.49 0.52 0.50 0.51 0.49 0.50 0.51 0.46 0.51 0.47 0.49 0.52 0.50 0.55 0.49 0.50 0.49 0.46 0.51 0.49 0.52 0.54 0.50 0.43 0.47 0.47 0.52 0.50 0.50 0.49 0.52 0.51 0.50
>        6 0.46 0.46 0.50 0.49 0.49 0.48 0.51 0.48 0.50 0.49 0.48 0.48 0.50 0.52 0.47 0.46 0.46 0.46 0.50 0.49 0.52 0.49 0.52 0.49 0.44 0.51 0.52 0.52 0.50 0.50 0.47 0.50 0.49 0.50 0.49 0.55 0.50 0.43 0.52 0.48 0.48 0.50 0.51 0.50 0.48 0.48 0.44 0.47 0.49 0.50 0.48 0.49 0.53 0.50 0.52 0.48 0.50 0.51 0.45 0.52 0.46 0.48 0.52 0.50 0.57 0.49 0.50 0.48 0.45 0.51 0.48 0.53 0.55 0.50 0.40 0.46 0.47 0.52 0.51 0.50 0.49 0.52 0.52 0.49
>        7 0.45 0.45 0.50 0.48 0.49 0.47 0.51 0.47 0.50 0.48 0.48 0.48 0.50 0.52 0.46 0.45 0.45 0.45 0.51 0.49 0.53 0.49 0.52 0.49 0.43 0.51 0.52 0.53 0.50 0.50 0.46 0.51 0.49 0.49 0.48 0.56 0.50 0.41 0.52 0.48 0.47 0.50 0.51 0.50 0.47 0.47 0.42 0.45 0.49 0.51 0.48 0.48 0.54 0.50 0.53 0.48 0.50 0.51 0.43 0.52 0.45 0.48 0.53 0.50 0.59 0.48 0.51 0.47 0.43 0.51 0.48 0.54 0.56 0.50 0.36 0.45 0.46 0.53 0.51 0.49 0.48 0.53 0.53 0.49
>        8 0.45 0.44 0.50 0.48 0.49 0.47 0.52 0.47 0.50 0.48 0.47 0.47 0.51 0.53 0.45 0.43 0.43 0.43 0.51 0.48 0.53 0.48 0.52 0.48 0.41 0.51 0.53 0.53 0.51 0.51 0.45 0.51 0.49 0.49 0.47 0.57 0.50 0.39 0.53 0.48 0.46 0.50 0.51 0.50 0.46 0.46 0.41 0.44 0.49 0.51 0.47 0.48 0.55 0.50 0.54 0.48 0.50 0.52 0.42 0.53 0.44 0.47 0.53 0.50 0.61 0.48 0.51 0.47 0.42 0.51 0.47 0.55 0.57 0.51 0.32 0.44 0.45 0.53 0.51 0.49 0.47 0.54 0.54 0.48
>        9 0.44 0.42 0.49 0.47 0.49 0.46 0.52 0.46 0.51 0.48 0.47 0.47 0.51 0.54 0.44 0.41 0.42 0.41 0.52 0.47 0.54 0.47 0.53 0.48 0.40 0.51 0.53 0.54 0.52 0.51 0.43 0.51 0.48 0.49 0.47 0.59 0.50 0.37 0.54 0.47 0.45 0.49 0.52 0.51 0.44 0.45 0.39 0.43 0.49 0.51 0.47 0.48 0.56 0.50 0.54 0.47 0.51 0.52 0.41 0.53 0.43 0.46 0.54 0.50 0.63 0.47 0.52 0.47 0.40 0.51 0.46 0.56 0.59 0.51 0.28 0.42 0.43 0.54 0.51 0.50 0.47 0.55 0.54 0.47
>       10 0.43 0.41 0.49 0.46 0.49 0.45 0.53 0.46 0.51 0.48 0.46 0.47 0.51 0.54 0.44 0.40 0.40 0.39 0.53 0.47 0.55 0.46 0.53 0.48 0.38 0.51 0.53 0.54 0.52 0.52 0.41 0.51 0.47 0.49 0.46 0.60 0.50 0.34 0.55 0.46 0.44 0.49 0.52 0.51 0.43 0.44 0.37 0.41 0.50 0.51 0.46 0.47 0.58 0.50 0.56 0.47 0.51 0.52 0.40 0.54 0.42 0.45 0.54 0.50 0.66 0.47 0.53 0.46 0.38 0.51 0.45 0.56 0.60 0.51 0.24 0.41 0.42 0.55 0.51 0.50 0.46 0.57 0.55 0.47
>       11 0.42 0.39 0.48 0.46 0.50 0.44 0.53 0.45 0.51 0.47 0.46 0.47 0.51 0.55 0.43 0.38 0.38 0.37 0.55 0.47 0.55 0.45 0.54 0.48 0.37 0.51 0.54 0.55 0.53 0.52 0.40 0.52 0.46 0.49 0.46 0.62 0.49 0.32 0.55 0.46 0.43 0.49 0.53 0.52 0.41 0.43 0.36 0.40 0.50 0.51 0.46 0.47 0.59 0.50 0.57 0.46 0.52 0.53 0.38 0.55 0.41 0.44 0.55 0.50 0.69 0.46 0.54 0.46 0.37 0.50 0.44 0.57 0.61 0.51 0.20 0.39 0.41 0.56 0.51 0.50 0.46 0.58 0.57 0.46
>       12 0.42 0.38 0.47 0.45 0.50 0.44 0.54 0.44 0.52 0.47 0.45 0.46 0.52 0.55 0.42 0.36 0.36 0.34 0.56 0.46 0.56 0.44 0.54 0.47 0.34 0.51 0.54 0.56 0.53 0.52 0.38 0.52 0.46 0.50 0.45 0.63 0.49 0.30 0.56 0.45 0.42 0.49 0.53 0.52 0.39 0.41 0.34 0.38 0.50 0.51 0.46 0.47 0.61 0.50 0.58 0.46 0.53 0.53 0.37 0.55 0.39 0.43 0.55 0.50 0.72 0.45 0.55 0.45 0.35 0.50 0.42 0.58 0.63 0.52 0.15 0.37 0.39 0.57 0.50 0.50 0.45 0.60 0.58 0.46
>       13 0.41 0.36 0.45 0.44 0.50 0.43 0.55 0.44 0.52 0.47 0.44 0.46 0.52 0.55 0.41 0.34 0.34 0.31 0.58 0.46 0.57 0.43 0.55 0.47 0.32 0.51 0.55 0.57 0.54 0.53 0.36 0.53 0.45 0.50 0.45 0.65 0.48 0.27 0.56 0.44 0.40 0.49 0.54 0.53 0.37 0.40 0.33 0.37 0.50 0.52 0.45 0.47 0.62 0.50 0.59 0.45 0.53 0.53 0.35 0.56 0.38 0.41 0.56 0.50 0.75 0.44 0.56 0.44 0.33 0.49 0.41 0.59 0.64 0.52 0.12 0.35 0.38 0.58 0.50 0.50 0.45 0.62 0.59 0.45
>       14 0.39 0.35 0.44 0.43 0.51 0.42 0.56 0.43 0.52 0.47 0.43 0.46 0.53 0.56 0.41 0.32 0.31 0.28 0.60 0.45 0.58 0.43 0.55 0.47 0.30 0.51 0.55 0.58 0.55 0.53 0.34 0.54 0.44 0.50 0.44 0.67 0.48 0.25 0.56 0.43 0.39 0.48 0.55 0.54 0.35 0.38 0.31 0.35 0.51 0.52 0.45 0.46 0.63 0.51 0.61 0.45 0.54 0.54 0.34 0.57 0.37 0.40 0.56 0.50 0.77 0.42 0.58 0.43 0.31 0.49 0.39 0.59 0.66 0.52 0.08 0.33 0.36 0.59 0.50 0.50 0.44 0.64 0.60 0.45
>       15 0.38 0.34 0.43 0.42 0.51 0.41 0.57 0.43 0.53 0.47 0.42 0.46 0.53 0.56 0.40 0.30 0.29 0.25 0.62 0.45 0.59 0.42 0.56 0.46 0.28 0.51 0.55 0.59 0.56 0.53 0.33 0.54 0.43 0.51 0.44 0.68 0.47 0.23 0.57 0.42 0.37 0.48 0.56 0.55 0.33 0.37 0.30 0.33 0.51 0.52 0.45 0.46 0.65 0.51 0.62 0.45 0.54 0.54 0.32 0.58 0.35 0.38 0.57 0.49 0.80 0.42 0.59 0.42 0.29 0.48 0.38 0.60 0.68 0.52 0.05 0.31 0.34 0.61 0.50 0.50 0.43 0.66 0.62 0.44
>       16 0.37 0.32 0.41 0.40 0.52 0.40 0.58 0.42 0.53 0.47 0.40 0.46 0.54 0.56 0.40 0.28 0.26 0.22 0.64 0.45 0.61 0.41 0.57 0.46 0.26 0.51 0.56 0.60 0.57 0.54 0.31 0.55 0.41 0.51 0.43 0.70 0.46 0.20 0.57 0.41 0.36 0.48 0.57 0.55 0.31 0.35 0.28 0.31 0.52 0.52 0.44 0.45 0.66 0.51 0.64 0.44 0.55 0.54 0.30 0.59 0.33 0.36 0.57 0.49 0.83 0.40 0.61 0.40 0.27 0.46 0.37 0.61 0.70 0.52 0.03 0.30 0.33 0.62 0.50 0.50 0.42 0.68 0.63 0.44
>       17 0.35 0.30 0.40 0.39 0.53 0.39 0.59 0.41 0.53 0.47 0.39 0.46 0.55 0.56 0.40 0.26 0.23 0.18 0.66 0.45 0.62 0.40 0.57 0.45 0.24 0.51 0.57 0.61 0.58 0.55 0.29 0.56 0.40 0.52 0.42 0.72 0.45 0.18 0.57 0.41 0.34 0.47 0.58 0.56 0.29 0.33 0.27 0.29 0.52 0.53 0.44 0.45 0.68 0.51 0.65 0.44 0.55 0.54 0.29 0.59 0.32 0.34 0.58 0.48 0.85 0.39 0.63 0.39 0.25 0.45 0.37 0.62 0.72 0.53 0.01 0.28 0.31 0.64 0.50 0.50 0.42 0.70 0.64 0.43
>       18 0.33 0.29 0.38 0.37 0.54 0.38 0.60 0.41 0.53 0.48 0.37 0.46 0.55 0.56 0.39 0.24 0.21 0.15 0.68 0.45 0.63 0.39 0.58 0.45 0.22 0.51 0.57 0.62 0.59 0.55 0.27 0.56 0.39 0.53 0.41 0.74 0.44 0.17 0.57 0.40 0.33 0.46 0.59 0.56 0.27 0.32 0.26 0.28 0.52 0.53 0.44 0.45 0.70 0.51 0.66 0.43 0.56 0.54 0.27 0.60 0.30 0.32 0.59 0.48 0.87 0.38 0.65 0.37 0.23 0.44 0.36 0.63 0.74 0.53 0. 0.26 0.29 0.66 0.49 0.50 0.41 0.73 0.66 0.42
>       19 0.32 0.28 0.36 0.35 0.55 0.36 0.62 0.40 0.53 0.47 0.35 0.46 0.56 0.57 0.39 0.22 0.19 0.12 0.70 0.44 0.64 0.37 0.59 0.44 0.20 0.51 0.58 0.63 0.60 0.56 0.25 0.57 0.37 0.54 0.40 0.75 0.43 0.15 0.58 0.39 0.31 0.46 0.61 0.57 0.25 0.30 0.24 0.26 0.53 0.53 0.44 0.45 0.72 0.51 0.68 0.42 0.57 0.54 0.25 0.61 0.28 0.31 0.61 0.47 0.90 0.37 0.67 0.36 0.21 0.43 0.35 0.64 0.76 0.53 0. 0.24 0.27 0.67 0.49 0.50 0.39 0.75 0.67 0.42
>       20 0.30 0.26 0.34 0.34 0.57 0.35 0.63 0.40 0.53 0.47 0.33 0.46 0.57 0.57 0.39 0.20 0.16 0.09 0.72 0.45 0.66 0.36 0.61 0.43 0.18 0.51 0.60 0.64 0.62 0.57 0.22 0.58 0.36 0.55 0.39 0.76 0.42 0.13 0.58 0.38 0.30 0.46 0.62 0.58 0.23 0.28 0.23 0.24 0.54 0.54 0.45 0.44 0.73 0.51 0.69 0.42 0.58 0.54 0.23 0.62 0.26 0.29 0.62 0.47 0.92 0.36 0.69 0.34 0.19 0.42 0.34 0.65 0.78 0.53 0. 0.22 0.25 0.69 0.49 0.50 0.38 0.78 0.68 0.41
>       21 0.28 0.24 0.32 0.32 0.58 0.33 0.64 0.39 0.54 0.47 0.31 0.47 0.57 0.57 0.38 0.18 0.14 0.06 0.74 0.45 0.67 0.35 0.62 0.42 0.15 0.50 0.61 0.65 0.63 0.58 0.20 0.59 0.34 0.56 0.38 0.78 0.41 0.12 0.58 0.37 0.28 0.45 0.64 0.58 0.20 0.26 0.22 0.22 0.54 0.55 0.45 0.44 0.75 0.52 0.70 0.41 0.59 0.55 0.21 0.62 0.24 0.26 0.64 0.46 0.94 0.35 0.72 0.33 0.16 0.41 0.33 0.66 0.80 0.53 0.01 0.20 0.23 0.71 0.49 0.49 0.36 0.80 0.70 0.40
>       22 0.26 0.23 0.30 0.30 0.60 0.32 0.66 0.39 0.54 0.47 0.29 0.47 0.58 0.58 0.37 0.16 0.12 0.03 0.76 0.45 0.69 0.34 0.63 0.42 0.13 0.50 0.62 0.66 0.65 0.58 0.18 0.60 0.33 0.57 0.37 0.79 0.40 0.10 0.58 0.36 0.26 0.45 0.66 0.59 0.18 0.23 0.21 0.20 0.55 0.55 0.45 0.44 0.77 0.52 0.72 0.41 0.60 0.55 0.19 0.63 0.22 0.24 0.65 0.46 0.96 0.34 0.74 0.31 0.14 0.39 0.32 0.66 0.83 0.53 0.03 0.18 0.21 0.73 0.49 0.49 0.34 0.82 0.72 0.39
>       23 0.24 0.21 0.28 0.27 0.61 0.31 0.67 0.39 0.54 0.46 0.27 0.47 0.59 0.58 0.37 0.14 0.10 0.01 0.78 0.45 0.71 0.33 0.65 0.41 0.11 0.50 0.62 0.67 0.67 0.59 0.16 0.61 0.31 0.58 0.36 0.80 0.39 0.09 0.59 0.34 0.25 0.45 0.68 0.59 0.16 0.21 0.20 0.18 0.57 0.56 0.45 0.43 0.79 0.52 0.73 0.40 0.61 0.55 0.17 0.65 0.20 0.22 0.67 0.45 0.97 0.33 0.76 0.30 0.12 0.38 0.31 0.67 0.85 0.53 0.04 0.16 0.20 0.75 0.48 0.48 0.32 0.85 0.73 0.38
>       24 0.22 0.19 0.26 0.25 0.63 0.30 0.69 0.39 0.54 0.46 0.25 0.47 0.61 0.59 0.36 0.12 0.09 0. 0.80 0.45 0.73 0.32 0.66 0.40 0.09 0.49 0.63 0.69 0.69 0.60 0.14 0.62 0.29 0.59 0.35 0.82 0.37 0.08 0.59 0.33 0.23 0.45 0.71 0.60 0.14 0.20 0.18 0.16 0.58 0.57 0.46 0.43 0.81 0.53 0.75 0.40 0.62 0.56 0.15 0.66 0.18 0.20 0.68 0.44 0.99 0.31 0.79 0.29 0.10 0.37 0.30 0.68 0.87 0.53 0.06 0.13 0.18 0.77 0.48 0.48 0.31 0.87 0.75 0.37
>       25 0.20 0.18 0.24 0.23 0.65 0.29 0.70 0.39 0.54 0.45 0.23 0.48 0.62 0.59 0.36 0.10 0.07 0. 0.82 0.46 0.74 0.31 0.68 0.40 0.08 0.49 0.65 0.70 0.71 0.60 0.12 0.63 0.27 0.61 0.33 0.83 0.36 0.07 0.60 0.31 0.22 0.45 0.73 0.60 0.13 0.18 0.18 0.15 0.59 0.58 0.47 0.42 0.83 0.53 0.77 0.40 0.64 0.56 0.14 0.67 0.16 0.17 0.70 0.44 0.99 0.30 0.81 0.27 0.07 0.35 0.29 0.69 0.89 0.54 0.08 0.11 0.16 0.79 0.47 0.47 0.29 0.89 0.76 0.36
>       26 0.18 0.16 0.22 0.21 0.66 0.28 0.72 0.39 0.55 0.45 0.21 0.48 0.63 0.60 0.36 0.08 0.05 0. 0.84 0.46 0.77 0.29 0.70 0.39 0.06 0.48 0.66 0.71 0.74 0.61 0.10 0.63 0.25 0.62 0.33 0.85 0.35 0.06 0.60 0.30 0.21 0.44 0.75 0.61 0.11 0.16 0.17 0.13 0.61 0.59 0.47 0.42 0.86 0.54 0.79 0.40 0.65 0.57 0.12 0.68 0.14 0.15 0.72 0.43 1.00 0.28 0.83 0.26 0.05 0.33 0.28 0.69 0.91 0.54 0.10 0.09 0.14 0.81 0.47 0.47 0.27 0.92 0.78 0.35
>       27 0.16 0.14 0.19 0.19 0.68 0.26 0.74 0.39 0.56 0.45 0.19 0.48 0.65 0.60 0.35 0.07 0.04 0.01 0.86 0.46 0.79 0.28 0.72 0.39 0.05 0.48 0.67 0.73 0.76 0.62 0.08 0.64 0.23 0.63 0.32 0.86 0.33 0.06 0.61 0.28 0.20 0.44 0.77 0.61 0.10 0.13 0.16 0.12 0.63 0.60 0.48 0.42 0.88 0.55 0.81 0.40 0.67 0.57 0.11 0.69 0.12 0.13 0.74 0.42 1.00 0.27 0.86 0.24 0.04 0.31 0.27 0.70 0.93 0.54 0.13 0.08 0.13 0.83 0.47 0.46 0.25 0.94 0.80 0.33
>       28 0.14 0.13 0.17 0.16 0.70 0.25 0.76 0.39 0.56 0.44 0.17 0.48 0.66 0.61 0.35 0.05 0.03 0.03 0.88 0.46 0.81 0.27 0.74 0.39 0.03 0.47 0.69 0.75 0.78 0.63 0.07 0.66 0.21 0.64 0.31 0.87 0.31 0.05 0.61 0.26 0.19 0.44 0.79 0.61 0.08 0.11 0.16 0.10 0.65 0.61 0.48 0.41 0.90 0.55 0.83 0.39 0.69 0.57 0.10 0.70 0.10 0.11 0.76 0.41 1.00 0.25 0.88 0.23 0.02 0.30 0.26 0.71 0.95 0.55 0.15 0.06 0.11 0.85 0.46 0.46 0.23 0.95 0.81 0.32
>       29 0.13 0.11 0.15 0.14 0.72 0.24 0.78 0.39 0.57 0.44 0.15 0.48 0.68 0.62 0.34 0.04 0.02 0.05 0.90 0.46 0.83 0.25 0.77 0.39 0.02 0.46 0.71 0.77 0.81 0.64 0.05 0.67 0.19 0.66 0.29 0.89 0.30 0.04 0.62 0.24 0.18 0.44 0.81 0.61 0.07 0.09 0.16 0.08 0.67 0.62 0.49 0.41 0.92 0.56 0.84 0.39 0.71 0.58 0.08 0.71 0.08 0.08 0.79 0.40 0.99 0.24 0.90 0.22 0.01 0.28 0.25 0.72 0.96 0.56 0.17 0.04 0.09 0.87 0.45 0.45 0.21 0.97 0.83 0.31
>       30 0.11 0.10 0.13 0.12 0.74 0.23 0.80 0.39 0.58 0.43 0.13 0.47 0.70 0.63 0.33 0.03 0.01 0.07 0.92 0.46 0.85 0.23 0.79 0.38 0.02 0.46 0.73 0.78 0.83 0.65 0.04 0.68 0.17 0.67 0.28 0.90 0.28 0.04 0.62 0.23 0.17 0.44 0.84 0.61 0.06 0.07 0.16 0.07 0.69 0.63 0.50 0.41 0.94 0.57 0.86 0.39 0.72 0.58 0.07 0.72 0.06 0.07 0.81 0.40 0.98 0.22 0.92 0.20 0. 0.26 0.24 0.73 0.98 0.56 0.19 0.03 0.08 0.89 0.45 0.45 0.19 0.98 0.84 0.30
>       31 0.09 0.08 0.12 0.10 0.75 0.21 0.82 0.39 0.58 0.43 0.11 0.47 0.72 0.63 0.32 0.02 0. 0.09 0.93 0.46 0.87 0.22 0.81 0.38 0.01 0.45 0.75 0.80 0.86 0.65 0.02 0.70 0.16 0.69 0.26 0.91 0.26 0.04 0.63 0.21 0.16 0.44 0.86 0.62 0.04 0.06 0.15 0.06 0.72 0.64 0.51 0.40 0.95 0.58 0.88 0.38 0.74 0.58 0.06 0.73 0.05 0.05 0.83 0.39 0.97 0.20 0.94 0.19 0. 0.24 0.23 0.74 0.99 0.57 0.21 0.02 0.06 0.91 0.44 0.44 0.17 0.99 0.86 0.28
>       32 0.07 0.07 0.10 0.08 0.77 0.20 0.85 0.39 0.59 0.42 0.09 0.47 0.74 0.64 0.31 0.01 0. 0.12 0.95 0.46 0.89 0.20 0.83 0.38 0. 0.44 0.77 0.81 0.88 0.66 0.01 0.72 0.14 0.71 0.25 0.92 0.25 0.03 0.63 0.19 0.15 0.44 0.88 0.62 0.03 0.04 0.16 0.04 0.74 0.65 0.52 0.40 0.97 0.58 0.89 0.37 0.76 0.59 0.05 0.73 0.03 0.03 0.85 0.39 0.95 0.19 0.96 0.17 0. 0.22 0.22 0.75 1.00 0.58 0.23 0.01 0.05 0.92 0.43 0.44 0.15 1.00 0.88 0.27
>       33 0.06 0.06 0.08 0.07 0.79 0.18 0.87 0.40 0.59 0.41 0.08 0.47 0.76 0.66 0.30 0.01 0. 0.15 0.96 0.45 0.90 0.18 0.85 0.37 0. 0.44 0.79 0.83 0.90 0.67 0.01 0.73 0.12 0.72 0.23 0.93 0.23 0.03 0.64 0.18 0.14 0.43 0.90 0.62 0.02 0.03 0.16 0.03 0.76 0.66 0.52 0.39 0.98 0.59 0.91 0.37 0.78 0.59 0.04 0.74 0.02 0.02 0.88 0.38 0.94 0.17 0.98 0.16 0.01 0.20 0.20 0.76 1.00 0.59 0.24 0. 0.04 0.94 0.42 0.43 0.13 1.00 0.90 0.25
>       34 0.05 0.04 0.07 0.05 0.81 0.16 0.90 0.40 0.59 0.40 0.06 0.47 0.78 0.67 0.29 0. 0.00 0.17 0.98 0.45 0.92 0.16 0.86 0.36 0. 0.43 0.82 0.85 0.92 0.69 0. 0.75 0.11 0.74 0.21 0.94 0.21 0.03 0.64 0.16 0.12 0.43 0.92 0.63 0.01 0.02 0.16 0.03 0.78 0.66 0.53 0.38 0.99 0.60 0.92 0.36 0.80 0.60 0.04 0.75 0.01 0.01 0.90 0.37 0.92 0.16 0.99 0.14 0.01 0.18 0.19 0.77 1.00 0.60 0.25 0. 0.02 0.95 0.41 0.43 0.11 1.00 0.91 0.24
>       35 0.03 0.03 0.06 0.04 0.82 0.14 0.92 0.40 0.60 0.39 0.05 0.47 0.80 0.69 0.28 0. 0.01 0.20 0.99 0.45 0.93 0.14 0.88 0.36 0. 0.43 0.84 0.87 0.94 0.70 0. 0.77 0.09 0.75 0.20 0.94 0.19 0.02 0.64 0.15 0.11 0.42 0.93 0.64 0.01 0.01 0.16 0.02 0.81 0.67 0.54 0.38 1.00 0.61 0.94 0.36 0.82 0.60 0.03 0.76 0.01 0. 0.92 0.37 0.90 0.15 1.00 0.13 0.02 0.16 0.18 0.78 1.00 0.61 0.25 0. 0.01 0.96 0.41 0.42 0.09 0.99 0.93 0.22
>       36 0.02 0.02 0.04 0.03 0.84 0.13 0.94 0.40 0.60 0.39 0.03 0.47 0.82 0.70 0.27 0. 0.01 0.22 0.99 0.45 0.95 0.12 0.90 0.35 0. 0.43 0.86 0.89 0.96 0.71 0. 0.78 0.08 0.77 0.18 0.95 0.18 0.02 0.65 0.14 0.10 0.42 0.95 0.64 0. 0.01 0.17 0.01 0.83 0.68 0.55 0.37 1.00 0.62 0.95 0.35 0.84 0.61 0.02 0.77 0. 0.00 0.94 0.36 0.88 0.13 1.00 0.11 0.04 0.14 0.17 0.79 0.99 0.62 0.25 0. 0.01 0.97 0.40 0.42 0.08 0.98 0.95 0.20
>       37 0.02 0.02 0.03 0.02 0.85 0.11 0.95 0.40 0.60 0.38 0.02 0.48 0.84 0.72 0.25 0. 0.02 0.24 1.00 0.45 0.96 0.11 0.92 0.34 0.01 0.43 0.88 0.90 0.97 0.73 0. 0.80 0.06 0.78 0.16 0.96 0.16 0.02 0.65 0.13 0.09 0.41 0.96 0.65 0. 0.00 0.17 0.01 0.85 0.69 0.56 0.36 1.00 0.64 0.96 0.35 0.86 0.61 0.02 0.77 0. 0.00 0.96 0.35 0.86 0.12 1.00 0.10 0.05 0.12 0.16 0.80 0.98 0.63 0.25 0.01 0. 0.98 0.40 0.42 0.07 0.97 0.96 0.18
>       38 0.01 0.01 0.02 0.01 0.87 0.09 0.97 0.40 0.60 0.38 0.01 0.48 0.85 0.74 0.24 0. 0.03 0.26 1.00 0.45 0.97 0.09 0.94 0.33 0.01 0.43 0.90 0.92 0.98 0.75 0.01 0.82 0.05 0.80 0.15 0.97 0.14 0.02 0.66 0.11 0.07 0.41 0.98 0.66 0. 0.00 0.18 0. 0.87 0.69 0.57 0.35 1.00 0.65 0.97 0.34 0.87 0.61 0.01 0.78 0. 0.00 0.97 0.34 0.85 0.11 1.00 0.09 0.07 0.11 0.15 0.81 0.96 0.64 0.25 0.01 0. 0.98 0.39 0.41 0.05 0.95 0.97 0.16
>       39 0. 0.00 0.01 0.01 0.88 0.08 0.98 0.40 0.60 0.37 0.01 0.48 0.87 0.76 0.23 0.01 0.04 0.28 1.00 0.45 0.98 0.07 0.95 0.33 0.02 0.43 0.93 0.94 0.99 0.76 0.02 0.84 0.04 0.81 0.13 0.97 0.13 0.01 0.66 0.10 0.06 0.40 0.99 0.67 0. 0.00 0.18 0. 0.89 0.70 0.59 0.35 0.99 0.66 0.98 0.34 0.89 0.62 0.01 0.78 0. 0.00 0.98 0.33 0.83 0.10 0.99 0.08 0.09 0.09 0.14 0.82 0.95 0.65 0.24 0.02 0. 0.99 0.38 0.40 0.04 0.94 0.98 0.14
>       40 0. 0.00 0.01 0. 0.90 0.06 0.99 0.40 0.61 0.37 0. 0.48 0.89 0.78 0.21 0.02 0.06 0.29 0.99 0.45 0.99 0.06 0.97 0.32 0.02 0.43 0.94 0.95 1.00 0.78 0.03 0.85 0.03 0.83 0.11 0.98 0.11 0.01 0.66 0.09 0.05 0.39 0.99 0.68 0. 0.00 0.19 0. 0.92 0.71 0.60 0.34 0.98 0.67 0.99 0.33 0.91 0.62 0.01 0.79 0.01 0.01 0.99 0.32 0.81 0.08 0.99 0.07 0.11 0.08 0.13 0.83 0.93 0.66 0.23 0.04 0. 0.99 0.36 0.39 0.03 0.92 0.99 0.11
>       41 0. 0.00 0. 0.00 0.91 0.05 1.00 0.40 0.61 0.37 0. 0.48 0.90 0.80 0.19 0.02 0.07 0.30 0.99 0.46 0.99 0.05 0.98 0.31 0.03 0.43 0.96 0.97 1.00 0.80 0.04 0.87 0.02 0.84 0.09 0.98 0.09 0.01 0.67 0.08 0.04 0.39 1.00 0.68 0.01 0.01 0.19 0. 0.93 0.73 0.62 0.33 0.97 0.68 0.99 0.32 0.92 0.63 0.01 0.79 0.02 0.01 1.00 0.31 0.79 0.07 0.97 0.06 0.13 0.06 0.12 0.85 0.91 0.68 0.22 0.05 0. 1.00 0.35 0.38 0.02 0.89 0.99 0.09
>       42 0. 0.00 0. 0.00 0.92 0.04 1.00 0.40 0.62 0.36 0. 0.49 0.92 0.82 0.17 0.03 0.08 0.30 0.98 0.46 1.00 0.04 0.99 0.30 0.04 0.43 0.98 0.98 1.00 0.81 0.05 0.88 0.01 0.86 0.08 0.99 0.08 0.01 0.67 0.07 0.03 0.38 1.00 0.69 0.01 0.01 0.20 0. 0.95 0.74 0.63 0.33 0.96 0.69 1.00 0.31 0.94 0.63 0. 0.80 0.03 0.02 1.00 0.30 0.77 0.06 0.96 0.05 0.15 0.05 0.11 0.86 0.89 0.69 0.21 0.07 0.01 1.00 0.34 0.37 0.01 0.87 1.00 0.08
>       43 0. 0.00 0. 0.00 0.94 0.03 1.00 0.40 0.62 0.36 0. 0.49 0.93 0.84 0.16 0.05 0.10 0.31 0.97 0.46 1.00 0.03 0.99 0.29 0.05 0.44 0.99 0.98 1.00 0.82 0.06 0.90 0.01 0.88 0.06 0.99 0.06 0.01 0.67 0.06 0.03 0.37 1.00 0.70 0.02 0.02 0.20 0.01 0.97 0.75 0.65 0.32 0.94 0.70 1.00 0.30 0.95 0.64 0. 0.80 0.04 0.03 1.00 0.28 0.75 0.05 0.95 0.04 0.17 0.04 0.10 0.87 0.86 0.70 0.19 0.08 0.02 1.00 0.33 0.36 0.01 0.85 1.00 0.06
>       44 0. 0.01 0. 0.00 0.95 0.02 0.99 0.39 0.63 0.36 0.01 0.49 0.94 0.87 0.14 0.06 0.11 0.30 0.95 0.46 1.00 0.02 1.00 0.28 0.06 0.44 0.99 0.99 0.99 0.84 0.08 0.91 0. 0.89 0.05 0.99 0.05 0.01 0.67 0.05 0.02 0.36 1.00 0.71 0.03 0.03 0.21 0.02 0.98 0.76 0.66 0.31 0.93 0.71 1.00 0.29 0.96 0.64 0. 0.80 0.05 0.04 0.99 0.27 0.74 0.04 0.93 0.03 0.19 0.03 0.09 0.87 0.84 0.71 0.18 0.10 0.02 1.00 0.32 0.35 0. 0.83 1.00 0.05
>       45 0.01 0.02 0.01 0.01 0.96 0.01 0.98 0.39 0.64 0.36 0.01 0.50 0.96 0.89 0.12 0.07 0.13 0.30 0.94 0.46 1.00 0.01 1.00 0.27 0.07 0.45 1.00 1.00 0.99 0.86 0.09 0.93 0. 0.91 0.03 1.00 0.04 0.01 0.67 0.04 0.01 0.35 0.99 0.71 0.04 0.04 0.22 0.02 0.99 0.77 0.68 0.30 0.91 0.72 1.00 0.28 0.97 0.65 0. 0.81 0.06 0.05 0.98 0.26 0.73 0.03 0.91 0.03 0.21 0.02 0.08 0.88 0.82 0.73 0.16 0.12 0.03 1.00 0.30 0.33 0. 0.80 0.99 0.03
>       46 0.01 0.03 0.01 0.01 0.97 0.01 0.97 0.39 0.65 0.35 0.02 0.50 0.97 0.91 0.10 0.09 0.14 0.29 0.92 0.46 0.99 0.01 1.00 0.26 0.08 0.46 1.00 1.00 0.98 0.88 0.11 0.94 0. 0.93 0.02 1.00 0.03 0.01 0.67 0.03 0.01 0.34 0.99 0.72 0.04 0.05 0.23 0.03 1.00 0.78 0.70 0.29 0.89 0.73 0.99 0.27 0.98 0.66 0. 0.81 0.07 0.07 0.97 0.25 0.72 0.02 0.89 0.02 0.23 0.01 0.07 0.89 0.80 0.74 0.14 0.14 0.04 1.00 0.29 0.32 0. 0.79 0.99 0.02
>       47 0.02 0.04 0.02 0.02 0.97 0.01 0.95 0.39 0.65 0.35 0.03 0.51 0.98 0.93 0.09 0.10 0.15 0.28 0.91 0.46 0.99 0. 1.00 0.25 0.09 0.46 1.00 1.00 0.97 0.89 0.13 0.95 0. 0.94 0.02 1.00 0.02 0. 0.67 0.02 0.01 0.33 0.98 0.73 0.05 0.06 0.23 0.04 1.00 0.79 0.72 0.28 0.86 0.74 0.99 0.25 0.99 0.67 0. 0.81 0.08 0.08 0.96 0.23 0.70 0.01 0.87 0.01 0.25 0. 0.06 0.90 0.78 0.75 0.12 0.16 0.05 0.99 0.28 0.30 0. 0.77 0.98 0.02
>       48 0.02 0.05 0.03 0.02 0.98 0. 0.93 0.39 0.66 0.34 0.04 0.52 0.98 0.95 0.07 0.12 0.17 0.27 0.89 0.46 0.98 0. 0.99 0.24 0.10 0.47 0.99 1.00 0.95 0.91 0.15 0.96 0. 0.96 0.01 1.00 0.01 0. 0.67 0.02 0. 0.32 0.97 0.73 0.07 0.08 0.24 0.05 1.00 0.81 0.74 0.27 0.84 0.75 0.98 0.24 0.99 0.68 0. 0.82 0.09 0.09 0.94 0.22 0.69 0.01 0.86 0.01 0.27 0. 0.05 0.91 0.77 0.77 0.10 0.17 0.06 0.99 0.27 0.28 0.01 0.75 0.97 0.01
>       49 0.03 0.06 0.04 0.03 0.99 0. 0.91 0.39 0.67 0.33 0.05 0.53 0.99 0.96 0.05 0.13 0.18 0.25 0.87 0.45 0.98 0. 0.98 0.23 0.11 0.48 0.99 1.00 0.94 0.92 0.16 0.97 0.01 0.97 0. 1.00 0.01 0. 0.66 0.01 0. 0.31 0.97 0.74 0.08 0.09 0.24 0.07 0.99 0.82 0.76 0.26 0.82 0.76 0.97 0.23 1.00 0.69 0. 0.82 0.10 0.11 0.93 0.21 0.68 0. 0.84 0.01 0.28 0. 0.04 0.92 0.75 0.79 0.08 0.19 0.07 0.99 0.27 0.26 0.01 0.74 0.96 0.
>       50 0.03 0.07 0.05 0.04 0.99 0. 0.88 0.39 0.67 0.32 0.06 0.53 0.99 0.98 0.04 0.15 0.19 0.24 0.85 0.45 0.97 0. 0.97 0.22 0.12 0.49 0.98 0.99 0.93 0.94 0.18 0.98 0.02 0.98 0. 1.00 0.01 0. 0.66 0.01 0. 0.30 0.96 0.75 0.09 0.11 0.25 0.08 0.99 0.83 0.78 0.25 0.79 0.78 0.96 0.21 1.00 0.70 0. 0.82 0.11 0.12 0.92 0.20 0.67 0. 0.83 0. 0.29 0. 0.03 0.93 0.74 0.80 0.06 0.21 0.08 0.98 0.25 0.24 0.02 0.72 0.95 0.
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/cnste/implicit
60d59
<      icnste =       1
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/cnstphe/implicit
61d60
<      icnstph =       1
65d63
<      icnste =       1
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/nmropt/gb/angle_torsion_com
40c40
<      BOX TYPE: TRUNCATED OCTAHEDRON
> PMEMD only supports atom groups in distance restraints!
41c41
< --------------------------------------------------------------------------------
> iat1->4 are:    -1   -1   -1    0
42c42
<    2.  CONTROL  DATA  FOR  THE  RUN
> Please use SANDER instead!
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/nmropt/pme/angle_torsion_com
44c44
<      BOX TYPE: TRUNCATED OCTAHEDRON
> PMEMD only supports atom groups in distance restraints!
45c45
< --------------------------------------------------------------------------------
> iat1->4 are:    -1   -1   -1    0
46c46
<    2.  CONTROL  DATA  FOR  THE  RUN
> Please use SANDER instead!
---------------------------------------
possible FAILURE:  check mdout.gasphase.dif
/home/samanta/build/amber20/test/pmemdTI/gasphase
46c46
< --------------------------------------------------------------------------------
>  Input errors occurred. Terminating execution.
---------------------------------------
possible FAILURE:  check mdout.emil.0.9.dif
/home/samanta/build/amber20/test/emil/emil_pmemd_tip3p
19c19
<   ig = 1992,
---
>   ig = 1902,
64c64
<      ig      =    1992
---
>      ig      =    1902
101,102c101,102
<  NSTEP =        0   TIME(PS) =       0.  TEMP(K) =   303.  PRESS =     0.
<  Etot   =     -1589.90  EKtot   =      1211.46  EPtot      =     -2801.36
---
>  NSTEP =        0   TIME(PS) =       0.  TEMP(K) =   298.  PRESS =     0.
>  Etot   =     -1608.00  EKtot   =      1193.36  EPtot      =     -2801.36
109,110c109,110
<  NSTEP =        1   TIME(PS) =       0.0  TEMP(K) =   303.  PRESS =     0.
<  Etot   =     -1589.34  EKtot   =      1212.02  EPtot      =     -2801.36
---
>  NSTEP =        1   TIME(PS) =       0.0  TEMP(K) =   298.  PRESS =     0.
>  Etot   =     -1608.48  EKtot   =      1192.88  EPtot      =     -2801.36
117,120c117,136
<  NSTEP =        2   TIME(PS) =       0.0  TEMP(K) =   296.  PRESS =     0.
<  Etot   =     -1605.07  EKtot   =      1186.62  EPtot      =     -2791.69
<  BOND   =        17.87  ANGLE   =        19.78  DIHED      =        46.23
<  1-4 NB =        18.57  1-4 EEL =      -453.23  VDWAALS    =       -43.69
---
>  NSTEP =        2   TIME(PS) =       0.0  TEMP(K) =   291.  PRESS =     0.
>  Etot   =     -1624.82  EKtot   =      1166.63  EPtot      =     -2791.45
>  BOND   =        18.26  ANGLE   =        19.73  DIHED      =        46.31
>  1-4 NB =        18.57  1-4 EEL =      -453.31  VDWAALS    =       -43.64
>  EELEC  =     -2397.38  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =     28185.94
>  Ewald error estimate:   0.43E-1
>  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =       0.0  TEMP(K) =   274.  PRESS =     0.
>  Etot   =     -1667.88  EKtot   =      1096.93  EPtot      =     -2764.82
>  BOND   =        41.43  ANGLE   =        22.73  DIHED      =        46.59
>  1-4 NB =        18.65  1-4 EEL =      -453.29  VDWAALS    =       -43.60
>  EELEC  =     -2397.33  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =     27919.43
>  Ewald error estimate:   0.43E-1
>  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =       0.0  TEMP(K) =   250.  PRESS =     0.
>  Etot   =     -1728.18  EKtot   =      1003.25  EPtot      =     -2731.43
>  BOND   =        69.57  ANGLE   =        27.26  DIHED      =        47.01
>  1-4 NB =        18.79  1-4 EEL =      -453.30  VDWAALS    =       -43.54
122c138
<  DV/DL  =     28188.45
---
>  DV/DL  =     27585.37
125,186c141,186
<  NSTEP =        3   TIME(PS) =       0.0  TEMP(K) =   278.  PRESS =     0.
<  Etot   =     -1652.00  EKtot   =      1115.01  EPtot      =     -2767.01
<  BOND   =        38.74  ANGLE   =        22.99  DIHED      =        46.46
<  1-4 NB =        18.65  1-4 EEL =      -453.16  VDWAALS    =       -43.69
<  EELEC  =     -2397.01  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =     27941.51
<  Ewald error estimate:   0.43E-1
<  ------------------------------------------------------------------------------
<  NSTEP =        4   TIME(PS) =       0.0  TEMP(K) =   254.  PRESS =     0.
<  Etot   =     -1719.18  EKtot   =      1016.87  EPtot      =     -2736.05
<  BOND   =        63.94  ANGLE   =        27.84  DIHED      =        46.89
<  1-4 NB =        18.79  1-4 EEL =      -453.12  VDWAALS    =       -43.67
<  EELEC  =     -2396.73  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =     27631.70
<  Ewald error estimate:   0.43E-1
<  ------------------------------------------------------------------------------
<  NSTEP =        5   TIME(PS) =       0.0  TEMP(K) =   229.  PRESS =     0.
<  Etot   =     -1792.05  EKtot   =       916.28  EPtot      =     -2708.33
<  BOND   =        84.74  ANGLE   =        33.64  DIHED      =        47.45
<  1-4 NB =        18.96  1-4 EEL =      -453.10  VDWAALS    =       -43.65
<  EELEC  =     -2396.39  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =     27354.27
<  Ewald error estimate:   0.43E-1
<  ------------------------------------------------------------------------------
<  NSTEP =        6   TIME(PS) =       0.0  TEMP(K) =   208.  PRESS =     0.
<  Etot   =     -1858.25  EKtot   =       832.17  EPtot      =     -2690.43
<  BOND   =        95.46  ANGLE   =        39.61  DIHED      =        48.10
<  1-4 NB =        19.15  1-4 EEL =      -453.13  VDWAALS    =       -43.62
<  EELEC  =     -2396.01  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =     27174.99
<  Ewald error estimate:   0.43E-1
<  ------------------------------------------------------------------------------
<  NSTEP =        7   TIME(PS) =       0.0  TEMP(K) =   194.  PRESS =     0.
<  Etot   =     -1907.04  EKtot   =       776.33  EPtot      =     -2683.37
<  BOND   =        95.87  ANGLE   =        45.04  DIHED      =        48.78
<  1-4 NB =        19.31  1-4 EEL =      -453.16  VDWAALS    =       -43.59
<  EELEC  =     -2395.62  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =     27104.13
<  Ewald error estimate:   0.43E-1
<  ------------------------------------------------------------------------------
<  NSTEP =        8   TIME(PS) =       0.0  TEMP(K) =   188.  PRESS =     0.
<  Etot   =     -1930.79  EKtot   =       752.26  EPtot      =     -2683.06
<  BOND   =        90.73  ANGLE   =        49.36  DIHED      =        49.43
<  1-4 NB =        19.43  1-4 EEL =      -453.19  VDWAALS    =       -43.58
<  EELEC  =     -2395.25  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =     27100.73
<  Ewald error estimate:   0.43E-1
<  ------------------------------------------------------------------------------
<  NSTEP =        9   TIME(PS) =       0.0  TEMP(K) =   188.  PRESS =     0.
<  Etot   =     -1930.18  EKtot   =       753.60  EPtot      =     -2683.78
<  BOND   =        86.04  ANGLE   =        52.33  DIHED      =        50.05
<  1-4 NB =        19.50  1-4 EEL =      -453.22  VDWAALS    =       -43.57
<  EELEC  =     -2394.92  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =     27107.80
<  Ewald error estimate:   0.43E-1
<  ------------------------------------------------------------------------------
<  NSTEP =       10   TIME(PS) =       0.0  TEMP(K) =   193.  PRESS =     0.
<  Etot   =     -1910.23  EKtot   =       771.55  EPtot      =     -2681.78
<  BOND   =        85.67  ANGLE   =        53.90  DIHED      =        50.61
<  1-4 NB =        19.51  1-4 EEL =      -453.25  VDWAALS    =       -43.56
<  EELEC  =     -2394.68  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =     27087.64
---
>  NSTEP =        5   TIME(PS) =       0.0  TEMP(K) =   227.  PRESS =     0.
>  Etot   =     -1794.60  EKtot   =       907.66  EPtot      =     -2702.26
>  BOND   =        92.32  ANGLE   =        32.76  DIHED      =        47.57
>  1-4 NB =        18.96  1-4 EEL =      -453.31  VDWAALS    =       -43.48
>  EELEC  =     -2397.10  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =     27293.47
>  Ewald error estimate:   0.43E-1
>  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =       0.0  TEMP(K) =   207.  PRESS =     0.
>  Etot   =     -1854.74  EKtot   =       829.80  EPtot      =     -2684.54
>  BOND   =       103.23  ANGLE   =        38.58  DIHED      =        48.20
>  1-4 NB =        19.14  1-4 EEL =      -453.31  VDWAALS    =       -43.42
>  EELEC  =     -2396.97  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =     27115.99
>  Ewald error estimate:   0.43E-1
>  ------------------------------------------------------------------------------
>  NSTEP =        7   TIME(PS) =       0.0  TEMP(K) =   195.  PRESS =     0.
>  Etot   =     -1898.08  EKtot   =       780.60  EPtot      =     -2678.68
>  BOND   =       102.59  ANGLE   =        44.10  DIHED      =        48.87
>  1-4 NB =        19.30  1-4 EEL =      -453.33  VDWAALS    =       -43.37
>  EELEC  =     -2396.86  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =     27057.17
>  Ewald error estimate:   0.43E-1
>  ------------------------------------------------------------------------------
>  NSTEP =        8   TIME(PS) =       0.0  TEMP(K) =   189.  PRESS =     0.
>  Etot   =     -1920.30  EKtot   =       759.45  EPtot      =     -2679.75
>  BOND   =        95.91  ANGLE   =        48.84  DIHED      =        49.54
>  1-4 NB =        19.42  1-4 EEL =      -453.33  VDWAALS    =       -43.33
>  EELEC  =     -2396.82  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =     27067.77
>  Ewald error estimate:   0.43E-1
>  ------------------------------------------------------------------------------
>  NSTEP =        9   TIME(PS) =       0.0  TEMP(K) =   190.  PRESS =     0.
>  Etot   =     -1920.24  EKtot   =       761.27  EPtot      =     -2681.52
>  BOND   =        89.79  ANGLE   =        52.50  DIHED      =        50.17
>  1-4 NB =        19.49  1-4 EEL =      -453.30  VDWAALS    =       -43.31
>  EELEC  =     -2396.87  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =     27085.41
>  Ewald error estimate:   0.43E-1
>  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =       0.0  TEMP(K) =   194.  PRESS =     0.
>  Etot   =     -1902.02  EKtot   =       777.50  EPtot      =     -2679.52
>  BOND   =        88.76  ANGLE   =        55.02  DIHED      =        50.74
>  1-4 NB =        19.51  1-4 EEL =      -453.27  VDWAALS    =       -43.29
>  EELEC  =     -2397.02  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =     27065.45
190,195c190,195
<  NSTEP =       10   TIME(PS) =       0.0  TEMP(K) =   233.  PRESS =     0.
<  Etot   =     -1789.41  EKtot   =       933.27  EPtot      =     -2722.69
<  BOND   =        66.86  ANGLE   =        36.32  DIHED      =        48.02
<  1-4 NB =        19.04  1-4 EEL =      -453.19  VDWAALS    =       -43.63
<  EELEC  =     -2396.12  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =     27497.64
---
>  NSTEP =       10   TIME(PS) =       0.0  TEMP(K) =   232.  PRESS =     0.
>  Etot   =     -1791.93  EKtot   =       927.60  EPtot      =     -2719.53
>  BOND   =        71.14  ANGLE   =        36.02  DIHED      =        48.12
>  1-4 NB =        19.04  1-4 EEL =      -453.31  VDWAALS    =       -43.47
>  EELEC  =     -2397.09  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =     27466.12
199,205c199,205
<  NSTEP =       10   TIME(PS) =       0.0  TEMP(K) =    43.  PRESS =     0.
<  Etot   =       130.69  EKtot   =       175.56  EPtot      =        45.43
<  BOND   =        31.23  ANGLE   =        12.90  DIHED      =         1.54
<  1-4 NB =         0.36  1-4 EEL =         0.07  VDWAALS    =         0.04
<  EELEC  =         0.92  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =       454.91
<  Ewald error estimate:   0.46E-4
---
>  NSTEP =       10   TIME(PS) =       0.0  TEMP(K) =    41.  PRESS =     0.
>  Etot   =       118.87  EKtot   =       164.90  EPtot      =        46.77
>  BOND   =        33.48  ANGLE   =        13.03  DIHED      =         1.56
>  1-4 NB =         0.36  1-4 EEL =         0.02  VDWAALS    =         0.13
>  EELEC  =         0.20  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =       468.23
>  Ewald error estimate:   0.22E-4
209,213c209,213
<  Etot   =         0.  EKtot   =         0.  EPtot      =     27497.64
<  BOND   =      -668.66  ANGLE   =      -363.20  DIHED      =      -480.29
<  1-4 NB =      -190.47  1-4 EEL =      4531.96  VDWAALS    =       404.85
<  EELEC  =     24263.45  EHBOND  =         0.  RESTRAINT  =         0.
<  DV/DL  =     27497.64
---
>  Etot   =         0.  EKtot   =         0.  EPtot      =     27466.12
>  BOND   =      -711.44  ANGLE   =      -360.23  DIHED      =      -481.28
>  1-4 NB =      -190.45  1-4 EEL =      4533.12  VDWAALS    =       402.91
>  EELEC  =     24273.50  EHBOND  =         0.  RESTRAINT  =         0.
>  DV/DL  =     27466.12
---------------------------------------
possible FAILURE:  check emil.log.0.9.dif
/home/samanta/build/amber20/test/emil/emil_pmemd_tip3p
19c19
< # seed 1992 Displ 0.
---
> # seed 1902 Displ 0.
100,108c100,108
< nstep:  1 molec_dHdL:  2.818845E+4 abstr_dHdL:  -1.097059E+3
< nstep:  2 molec_dHdL:  2.794151E+4 abstr_dHdL:  -9.649357E+2
< nstep:  3 molec_dHdL:  2.763170E+4 abstr_dHdL:  -7.939185E+2
< nstep:  4 molec_dHdL:  2.735427E+4 abstr_dHdL:  -6.105736E+2
< nstep:  5 molec_dHdL:  2.717499E+4 abstr_dHdL:  -4.477910E+2
< nstep:  6 molec_dHdL:  2.710413E+4 abstr_dHdL:  -3.289588E+2
< nstep:  7 molec_dHdL:  2.710073E+4 abstr_dHdL:  -2.653611E+2
< nstep:  8 molec_dHdL:  2.710780E+4 abstr_dHdL:  -2.535230E+2
< nstep:  9 molec_dHdL:  2.708764E+4 abstr_dHdL:  -2.875915E+2
---
> nstep:  1 molec_dHdL:  2.818594E+4 abstr_dHdL:  -1.097041E+3
> nstep:  2 molec_dHdL:  2.791943E+4 abstr_dHdL:  -9.710726E+2
> nstep:  3 molec_dHdL:  2.758537E+4 abstr_dHdL:  -8.080285E+2
> nstep:  4 molec_dHdL:  2.729347E+4 abstr_dHdL:  -6.369749E+2
> nstep:  5 molec_dHdL:  2.711599E+4 abstr_dHdL:  -4.867338E+2
> nstep:  6 molec_dHdL:  2.705717E+4 abstr_dHdL:  -3.801390E+2
> nstep:  7 molec_dHdL:  2.706777E+4 abstr_dHdL:  -3.241781E+2
> nstep:  8 molec_dHdL:  2.708541E+4 abstr_dHdL:  -3.181728E+2
> nstep:  9 molec_dHdL:  2.706545E+4 abstr_dHdL:  -3.518821E+2
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/nfe/abmd_ANALYSIS
140,142d139
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
150,152d146
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
160,162d153
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
170,172d160
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
180,182d167
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
190,192d174
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
200,202d181
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
210,212d188
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
220,222d195
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
230,232d202
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/nfe/abmd_FLOODING
147c147
<  Etot   =     -8321.475  EKtot   =      1914.182  EPtot      =    -10235.657
---
>  Etot   =     -8321.483  EKtot   =      1914.182  EPtot      =    -10235.665
150,151c150
<  EELEC  =    -12261.233  EHBOND  =         0.  RESTRAINT  =         0.008
<  EAMBER (non-restraint)  =    -10235.665
---
>  EELEC  =    -12261.233  EHBOND  =         0.  RESTRAINT  =         0.
154,156d152
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.00
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
158c154
<  Etot   =     -8329.312  EKtot   =      1917.163  EPtot      =    -10246.476
---
>  Etot   =     -8329.330  EKtot   =      1917.163  EPtot      =    -10246.494
161,162c157
<  EELEC  =    -12314.902  EHBOND  =         0.  RESTRAINT  =         0.017
<  EAMBER (non-restraint)  =    -10246.494
---
>  EELEC  =    -12314.902  EHBOND  =         0.  RESTRAINT  =         0.
165,167d159
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.01
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
169c161
<  Etot   =     -8320.048  EKtot   =      1879.655  EPtot      =    -10199.703
---
>  Etot   =     -8320.075  EKtot   =      1879.655  EPtot      =    -10199.731
172,173c164
<  EELEC  =    -12295.510  EHBOND  =         0.  RESTRAINT  =         0.027
<  EAMBER (non-restraint)  =    -10199.731
---
>  EELEC  =    -12295.510  EHBOND  =         0.  RESTRAINT  =         0.
176,178d166
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.02
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
180c168
<  Etot   =     -8311.920  EKtot   =      1892.033  EPtot      =    -10203.953
---
>  Etot   =     -8311.958  EKtot   =      1892.033  EPtot      =    -10203.991
183,184c171
<  EELEC  =    -12329.834  EHBOND  =         0.  RESTRAINT  =         0.037
<  EAMBER (non-restraint)  =    -10203.991
---
>  EELEC  =    -12329.834  EHBOND  =         0.  RESTRAINT  =         0.
187,189d173
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.03
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
191c175
<  Etot   =     -8313.538  EKtot   =      1908.683  EPtot      =    -10222.222
---
>  Etot   =     -8313.586  EKtot   =      1908.683  EPtot      =    -10222.269
194,195c178
<  EELEC  =    -12376.647  EHBOND  =         0.  RESTRAINT  =         0.047
<  EAMBER (non-restraint)  =    -10222.269
---
>  EELEC  =    -12376.647  EHBOND  =         0.  RESTRAINT  =         0.
198,200d180
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.04
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
202c182
<  Etot   =     -8308.080  EKtot   =      1947.162  EPtot      =    -10255.242
---
>  Etot   =     -8308.137  EKtot   =      1947.162  EPtot      =    -10255.299
205,206c185
<  EELEC  =    -12399.865  EHBOND  =         0.  RESTRAINT  =         0.057
<  EAMBER (non-restraint)  =    -10255.299
---
>  EELEC  =    -12399.865  EHBOND  =         0.  RESTRAINT  =         0.
209,211d187
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.05
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
213c189
<  Etot   =     -8312.286  EKtot   =      1871.985  EPtot      =    -10184.272
---
>  Etot   =     -8312.353  EKtot   =      1871.985  EPtot      =    -10184.339
216,217c192
<  EELEC  =    -12325.977  EHBOND  =         0.  RESTRAINT  =         0.067
<  EAMBER (non-restraint)  =    -10184.339
---
>  EELEC  =    -12325.977  EHBOND  =         0.  RESTRAINT  =         0.
220,222d194
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.06
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
224c196
<  Etot   =     -8316.253  EKtot   =      1897.756  EPtot      =    -10214.010
---
>  Etot   =     -8316.331  EKtot   =      1897.756  EPtot      =    -10214.087
227,228c199
<  EELEC  =    -12356.562  EHBOND  =         0.  RESTRAINT  =         0.077
<  EAMBER (non-restraint)  =    -10214.087
---
>  EELEC  =    -12356.562  EHBOND  =         0.  RESTRAINT  =         0.
231,233d201
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.07
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
235c203
<  Etot   =     -8320.605  EKtot   =      1890.608  EPtot      =    -10211.213
---
>  Etot   =     -8320.692  EKtot   =      1890.608  EPtot      =    -10211.301
238,239c206
<  EELEC  =    -12350.798  EHBOND  =         0.  RESTRAINT  =         0.087
<  EAMBER (non-restraint)  =    -10211.301
---
>  EELEC  =    -12350.798  EHBOND  =         0.  RESTRAINT  =         0.
242,244d208
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.08
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
246c210
<  Etot   =     -8323.357  EKtot   =      1930.659  EPtot      =    -10254.017
---
>  Etot   =     -8323.455  EKtot   =      1930.659  EPtot      =    -10254.114
249,250c213
<  EELEC  =    -12381.728  EHBOND  =         0.  RESTRAINT  =         0.097
<  EAMBER (non-restraint)  =    -10254.114
---
>  EELEC  =    -12381.728  EHBOND  =         0.  RESTRAINT  =         0.
253,255d215
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.09
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
258c218
<  Etot   =     -8317.687  EKtot   =      1904.989  EPtot      =    -10222.676
---
>  Etot   =     -8317.740  EKtot   =      1904.989  EPtot      =    -10222.729
261,262c221
<  EELEC  =    -12339.306  EHBOND  =         0.  RESTRAINT  =         0.052
<  EAMBER (non-restraint)  =    -10222.729
---
>  EELEC  =    -12339.306  EHBOND  =         0.  RESTRAINT  =         0.
267c226
<  Etot   =         6.080  EKtot   =        22.004  EPtot      =        23.103
---
>  Etot   =         6.075  EKtot   =        22.004  EPtot      =        23.102
270,271c229
<  EELEC  =        40.209  EHBOND  =         0.  RESTRAINT  =         0.028
<  EAMBER (non-restraint)  =        23.074
---
>  EELEC  =        40.209  EHBOND  =         0.  RESTRAINT  =         0.
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/nfe/abmd_UMBRELLA
138c138
<  Etot   =     -8321.384  EKtot   =      1914.181  EPtot      =    -10235.566
---
>  Etot   =     -8321.484  EKtot   =      1914.181  EPtot      =    -10235.665
141,142c141
<  EELEC  =    -12261.233  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10235.665
---
>  EELEC  =    -12261.233  EHBOND  =         0.  RESTRAINT  =         0.
145,147d143
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
149c145
<  Etot   =     -8329.231  EKtot   =      1917.162  EPtot      =    -10246.394
---
>  Etot   =     -8329.331  EKtot   =      1917.162  EPtot      =    -10246.494
152,153c148
<  EELEC  =    -12314.902  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10246.494
---
>  EELEC  =    -12314.902  EHBOND  =         0.  RESTRAINT  =         0.
156,158d150
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
160c152
<  Etot   =     -8319.977  EKtot   =      1879.654  EPtot      =    -10199.632
---
>  Etot   =     -8320.077  EKtot   =      1879.654  EPtot      =    -10199.731
163,164c155
<  EELEC  =    -12295.511  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10199.731
---
>  EELEC  =    -12295.511  EHBOND  =         0.  RESTRAINT  =         0.
167,169d157
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
171c159
<  Etot   =     -8311.859  EKtot   =      1892.032  EPtot      =    -10203.891
---
>  Etot   =     -8311.959  EKtot   =      1892.032  EPtot      =    -10203.991
174,175c162
<  EELEC  =    -12329.835  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10203.991
---
>  EELEC  =    -12329.835  EHBOND  =         0.  RESTRAINT  =         0.
178,180d164
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
182c166
<  Etot   =     -8313.487  EKtot   =      1908.682  EPtot      =    -10222.170
---
>  Etot   =     -8313.587  EKtot   =      1908.682  EPtot      =    -10222.270
185,186c169
<  EELEC  =    -12376.648  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10222.270
---
>  EELEC  =    -12376.648  EHBOND  =         0.  RESTRAINT  =         0.
189,191d171
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
193c173
<  Etot   =     -8308.039  EKtot   =      1947.161  EPtot      =    -10255.200
---
>  Etot   =     -8308.139  EKtot   =      1947.161  EPtot      =    -10255.300
196,197c176
<  EELEC  =    -12399.866  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10255.300
---
>  EELEC  =    -12399.866  EHBOND  =         0.  RESTRAINT  =         0.
200,202d178
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
204c180
<  Etot   =     -8312.254  EKtot   =      1871.985  EPtot      =    -10184.240
---
>  Etot   =     -8312.354  EKtot   =      1871.985  EPtot      =    -10184.339
207,208c183
<  EELEC  =    -12325.978  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10184.339
---
>  EELEC  =    -12325.978  EHBOND  =         0.  RESTRAINT  =         0.
211,213d185
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
215c187
<  Etot   =     -8316.232  EKtot   =      1897.755  EPtot      =    -10213.988
---
>  Etot   =     -8316.332  EKtot   =      1897.755  EPtot      =    -10214.088
218,219c190
<  EELEC  =    -12356.563  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10214.088
---
>  EELEC  =    -12356.563  EHBOND  =         0.  RESTRAINT  =         0.
222,224d192
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
226c194
<  Etot   =     -8320.594  EKtot   =      1890.608  EPtot      =    -10211.202
---
>  Etot   =     -8320.693  EKtot   =      1890.608  EPtot      =    -10211.301
229,230c197
<  EELEC  =    -12350.799  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10211.301
---
>  EELEC  =    -12350.799  EHBOND  =         0.  RESTRAINT  =         0.
233,235d199
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
237c201
<  Etot   =     -8323.356  EKtot   =      1930.658  EPtot      =    -10254.015
---
>  Etot   =     -8323.456  EKtot   =      1930.658  EPtot      =    -10254.114
240,241c204
<  EELEC  =    -12381.729  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10254.114
---
>  EELEC  =    -12381.729  EHBOND  =         0.  RESTRAINT  =         0.
244,246d206
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
249c209
<  Etot   =     -8317.641  EKtot   =      1904.988  EPtot      =    -10222.630
---
>  Etot   =     -8317.741  EKtot   =      1904.988  EPtot      =    -10222.729
252,253c212
<  EELEC  =    -12339.306  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10222.729
---
>  EELEC  =    -12339.306  EHBOND  =         0.  RESTRAINT  =         0.
261,262c220
<  EELEC  =        40.209  EHBOND  =         0.  RESTRAINT  =         0.000
<  EAMBER (non-restraint)  =        23.102
---
>  EELEC  =        40.209  EHBOND  =         0.  RESTRAINT  =         0.
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/nfe/smd
138c138
<  Etot   =     -8321.480  EKtot   =      1914.181  EPtot      =    -10235.662
---
>  Etot   =     -8321.484  EKtot   =      1914.181  EPtot      =    -10235.665
141,142c141
<  EELEC  =    -12261.233  EHBOND  =         0.  RESTRAINT  =         0.003
<  EAMBER (non-restraint)  =    -10235.665
---
>  EELEC  =    -12261.233  EHBOND  =         0.  RESTRAINT  =         0.
145,147d143
<  NFE restraints:    SMD  :    0.00    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
149c145
<  Etot   =     -8329.214  EKtot   =      1917.153  EPtot      =    -10246.367
---
>  Etot   =     -8329.346  EKtot   =      1917.153  EPtot      =    -10246.499
152,153c148
<  EELEC  =    -12314.903  EHBOND  =         0.  RESTRAINT  =         0.131
<  EAMBER (non-restraint)  =    -10246.499
---
>  EELEC  =    -12314.903  EHBOND  =         0.  RESTRAINT  =         0.
156,158d150
<  NFE restraints:    SMD  :    0.13    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
160c152
<  Etot   =     -8319.292  EKtot   =      1879.646  EPtot      =    -10198.939
---
>  Etot   =     -8320.093  EKtot   =      1879.646  EPtot      =    -10199.740
163,164c155
<  EELEC  =    -12295.524  EHBOND  =         0.  RESTRAINT  =         0.800
<  EAMBER (non-restraint)  =    -10199.740
---
>  EELEC  =    -12295.524  EHBOND  =         0.  RESTRAINT  =         0.
167,169d157
<  NFE restraints:    SMD  :    0.80    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
171c159
<  Etot   =     -8309.169  EKtot   =      1891.986  EPtot      =    -10201.155
---
>  Etot   =     -8311.974  EKtot   =      1891.986  EPtot      =    -10203.960
174,175c162
<  EELEC  =    -12329.884  EHBOND  =         0.  RESTRAINT  =         2.804
<  EAMBER (non-restraint)  =    -10203.960
---
>  EELEC  =    -12329.884  EHBOND  =         0.  RESTRAINT  =         0.
178,180d164
<  NFE restraints:    SMD  :    2.80    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
182c166
<  Etot   =     -8306.444  EKtot   =      1908.548  EPtot      =    -10214.992
---
>  Etot   =     -8313.697  EKtot   =      1908.548  EPtot      =    -10222.246
185,186c169
<  EELEC  =    -12376.783  EHBOND  =         0.  RESTRAINT  =         7.253
<  EAMBER (non-restraint)  =    -10222.246
---
>  EELEC  =    -12376.783  EHBOND  =         0.  RESTRAINT  =         0.
189,191d171
<  NFE restraints:    SMD  :    7.25    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
193c173
<  Etot   =     -8293.161  EKtot   =      1947.056  EPtot      =    -10240.218
---
>  Etot   =     -8308.410  EKtot   =      1947.056  EPtot      =    -10255.467
196,197c176
<  EELEC  =    -12400.167  EHBOND  =         0.  RESTRAINT  =        15.249
<  EAMBER (non-restraint)  =    -10255.467
---
>  EELEC  =    -12400.167  EHBOND  =         0.  RESTRAINT  =         0.
200,202d178
<  NFE restraints:    SMD  :   15.24    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
204c180
<  Etot   =     -8288.388  EKtot   =      1872.148  EPtot      =    -10160.536
---
>  Etot   =     -8312.175  EKtot   =      1872.148  EPtot      =    -10184.323
207,208c183
<  EELEC  =    -12326.513  EHBOND  =         0.  RESTRAINT  =        23.786
<  EAMBER (non-restraint)  =    -10184.323
---
>  EELEC  =    -12326.513  EHBOND  =         0.  RESTRAINT  =         0.
211,213d185
<  NFE restraints:    SMD  :   23.78    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
215c187
<  Etot   =     -8285.167  EKtot   =      1898.261  EPtot      =    -10183.428
---
>  Etot   =     -8315.722  EKtot   =      1898.261  EPtot      =    -10213.983
218,219c190
<  EELEC  =    -12357.545  EHBOND  =         0.  RESTRAINT  =        30.554
<  EAMBER (non-restraint)  =    -10213.983
---
>  EELEC  =    -12357.545  EHBOND  =         0.  RESTRAINT  =         0.
222,224d192
<  NFE restraints:    SMD  :   30.55    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
226c194
<  Etot   =     -8283.755  EKtot   =      1891.206  EPtot      =    -10174.962
---
>  Etot   =     -8319.835  EKtot   =      1891.206  EPtot      =    -10211.041
229,230c197
<  EELEC  =    -12352.377  EHBOND  =         0.  RESTRAINT  =        36.079
<  EAMBER (non-restraint)  =    -10211.041
---
>  EELEC  =    -12352.377  EHBOND  =         0.  RESTRAINT  =         0.
233,235d199
<  NFE restraints:    SMD  :   36.07    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
237c201
<  Etot   =     -8283.798  EKtot   =      1930.709  EPtot      =    -10214.507
---
>  Etot   =     -8321.773  EKtot   =      1930.709  EPtot      =    -10252.483
240,241c204
<  EELEC  =    -12384.152  EHBOND  =         0.  RESTRAINT  =        37.975
<  EAMBER (non-restraint)  =    -10252.483
---
>  EELEC  =    -12384.152  EHBOND  =         0.  RESTRAINT  =         0.
244,246d206
<  NFE restraints:    SMD  :   37.97    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
249c209
<  Etot   =     -8301.987  EKtot   =      1905.090  EPtot      =    -10207.077
---
>  Etot   =     -8317.451  EKtot   =      1905.090  EPtot      =    -10222.541
252,253c212
<  EELEC  =    -12339.908  EHBOND  =         0.  RESTRAINT  =        15.463
<  EAMBER (non-restraint)  =    -10222.541
---
>  EELEC  =    -12339.908  EHBOND  =         0.  RESTRAINT  =         0.
258c217
<  Etot   =        16.435  EKtot   =        21.911  EPtot      =        27.267
---
>  Etot   =         5.880  EKtot   =        21.911  EPtot      =        22.930
261,262c220
<  EELEC  =        40.595  EHBOND  =         0.  RESTRAINT  =        14.647
<  EAMBER (non-restraint)  =        12.619
---
>  EELEC  =        40.595  EHBOND  =         0.  RESTRAINT  =         0.
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/nfe/smd2
89c89
<  Etot   =       169.157  EKtot   =        55.931  EPtot      =       113.225
---
>  Etot   =       167.498  EKtot   =        55.931  EPtot      =       111.566
92,93c92
<  EELEC  =      -291.170  EGB     =       -49.056  RESTRAINT  =         1.658
<  EAMBER (non-restraint)  =       111.566
---
>  EELEC  =      -291.170  EGB     =       -49.056  RESTRAINT  =         0.
96,98d94
<  NFE restraints:    SMD  :    1.65    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
100c96
<  Etot   =       175.489  EKtot   =        58.466  EPtot      =       117.022
---
>  Etot   =       170.703  EKtot   =        58.466  EPtot      =       112.237
103,104c99
<  EELEC  =      -290.034  EGB     =       -47.146  RESTRAINT  =         4.785
<  EAMBER (non-restraint)  =       112.237
---
>  EELEC  =      -290.034  EGB     =       -47.146  RESTRAINT  =         0.
107,109d101
<  NFE restraints:    SMD  :    4.78    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
111c103
<  Etot   =       179.802  EKtot   =        58.700  EPtot      =       121.101
---
>  Etot   =       177.409  EKtot   =        58.700  EPtot      =       118.709
114,115c106
<  EELEC  =      -290.691  EGB     =       -45.679  RESTRAINT  =         2.392
<  EAMBER (non-restraint)  =       118.709
---
>  EELEC  =      -290.691  EGB     =       -45.679  RESTRAINT  =         0.
118,120d108
<  NFE restraints:    SMD  :    2.39    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
122c110
<  Etot   =       183.713  EKtot   =        61.392  EPtot      =       122.321
---
>  Etot   =       180.930  EKtot   =        61.392  EPtot      =       119.537
125,126c113
<  EELEC  =      -293.655  EGB     =       -45.948  RESTRAINT  =         2.783
<  EAMBER (non-restraint)  =       119.537
---
>  EELEC  =      -293.655  EGB     =       -45.948  RESTRAINT  =         0.
129,131d115
<  NFE restraints:    SMD  :    2.78    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
133c117
<  Etot   =       187.927  EKtot   =        52.878  EPtot      =       135.048
---
>  Etot   =       187.155  EKtot   =        52.878  EPtot      =       134.277
136,137c120
<  EELEC  =      -297.155  EGB     =       -44.072  RESTRAINT  =         0.771
<  EAMBER (non-restraint)  =       134.277
---
>  EELEC  =      -297.155  EGB     =       -44.072  RESTRAINT  =         0.
140,142d122
<  NFE restraints:    SMD  :    0.77    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
144c124
<  Etot   =       184.545  EKtot   =        57.203  EPtot      =       127.341
---
>  Etot   =       184.470  EKtot   =        57.203  EPtot      =       127.267
147,148c127
<  EELEC  =      -294.772  EGB     =       -44.363  RESTRAINT  =         0.074
<  EAMBER (non-restraint)  =       127.267
---
>  EELEC  =      -294.772  EGB     =       -44.363  RESTRAINT  =         0.
151,153d129
<  NFE restraints:    SMD  :    0.07    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
155c131
<  Etot   =       184.070  EKtot   =        67.051  EPtot      =       117.019
---
>  Etot   =       182.398  EKtot   =        67.051  EPtot      =       115.347
158,159c134
<  EELEC  =      -293.399  EGB     =       -43.655  RESTRAINT  =         1.672
<  EAMBER (non-restraint)  =       115.347
---
>  EELEC  =      -293.399  EGB     =       -43.655  RESTRAINT  =         0.
162,164d136
<  NFE restraints:    SMD  :    1.67    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
166c138
<  Etot   =       179.718  EKtot   =        62.049  EPtot      =       117.668
---
>  Etot   =       179.599  EKtot   =        62.049  EPtot      =       117.549
169,170c141
<  EELEC  =      -294.697  EGB     =       -42.557  RESTRAINT  =         0.119
<  EAMBER (non-restraint)  =       117.549
---
>  EELEC  =      -294.697  EGB     =       -42.557  RESTRAINT  =         0.
173,175d143
<  NFE restraints:    SMD  :    0.11    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
177c145
<  Etot   =       172.425  EKtot   =        56.406  EPtot      =       116.019
---
>  Etot   =       170.908  EKtot   =        56.406  EPtot      =       114.502
180,181c148
<  EELEC  =      -291.449  EGB     =       -42.884  RESTRAINT  =         1.516
<  EAMBER (non-restraint)  =       114.502
---
>  EELEC  =      -291.449  EGB     =       -42.884  RESTRAINT  =         0.
184,186d150
<  NFE restraints:    SMD  :    1.51    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
188c152
<  Etot   =       170.069  EKtot   =        55.565  EPtot      =       114.503
---
>  Etot   =       170.052  EKtot   =        55.565  EPtot      =       114.486
191,192c155
<  EELEC  =      -292.414  EGB     =       -42.808  RESTRAINT  =         0.016
<  EAMBER (non-restraint)  =       114.486
---
>  EELEC  =      -292.414  EGB     =       -42.808  RESTRAINT  =         0.
195,197d157
<  NFE restraints:    SMD  :    0.01    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
200c160
<  Etot   =       178.691  EKtot   =        58.564  EPtot      =       120.127
---
>  Etot   =       177.112  EKtot   =        58.564  EPtot      =       118.548
203,204c163
<  EELEC  =      -292.944  EGB     =       -44.817  RESTRAINT  =         1.579
<  EAMBER (non-restraint)  =       118.548
---
>  EELEC  =      -292.944  EGB     =       -44.817  RESTRAINT  =         0.
209c168
<  Etot   =         6.251  EKtot   =         3.833  EPtot      =         6.339
---
>  Etot   =         6.524  EKtot   =         3.833  EPtot      =         6.761
212,213c171
<  EELEC  =         2.099  EGB     =         2.009  RESTRAINT  =         1.410
<  EAMBER (non-restraint)  =         4.929
---
>  EELEC  =         2.099  EGB     =         2.009  RESTRAINT  =         0.
---------------------------------------
possible FAILURE:  check mdout.dif
/home/samanta/build/amber20/test/nfe/pmd
132c132
<  Etot   =     -8321.219  EKtot   =      1914.146  EPtot      =    -10235.366
---
>  Etot   =     -8321.518  EKtot   =      1914.146  EPtot      =    -10235.665
135,136c135
<  EELEC  =    -12261.238  EHBOND  =         0.  RESTRAINT  =         0.299
<  EAMBER (non-restraint)  =    -10235.665
---
>  EELEC  =    -12261.238  EHBOND  =         0.  RESTRAINT  =         0.
139,141d137
<  NFE restraints:    SMD  :    0.    PMD  :     0.29    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
143c139
<  Etot   =     -8329.069  EKtot   =      1917.121  EPtot      =    -10246.191
---
>  Etot   =     -8329.410  EKtot   =      1917.121  EPtot      =    -10246.532
146,147c142
<  EELEC  =    -12314.926  EHBOND  =         0.  RESTRAINT  =         0.341
<  EAMBER (non-restraint)  =    -10246.532
---
>  EELEC  =    -12314.926  EHBOND  =         0.  RESTRAINT  =         0.
150,152d144
<  NFE restraints:    SMD  :    0.    PMD  :     0.34    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
154c146
<  Etot   =     -8319.817  EKtot   =      1879.592  EPtot      =    -10199.410
---
>  Etot   =     -8320.163  EKtot   =      1879.592  EPtot      =    -10199.756
157,158c149
<  EELEC  =    -12295.558  EHBOND  =         0.  RESTRAINT  =         0.345
<  EAMBER (non-restraint)  =    -10199.756
---
>  EELEC  =    -12295.558  EHBOND  =         0.  RESTRAINT  =         0.
161,163d151
<  NFE restraints:    SMD  :    0.    PMD  :     0.34    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
165c153
<  Etot   =     -8311.700  EKtot   =      1891.970  EPtot      =    -10203.671
---
>  Etot   =     -8312.045  EKtot   =      1891.970  EPtot      =    -10204.016
168,169c156
<  EELEC  =    -12329.907  EHBOND  =         0.  RESTRAINT  =         0.344
<  EAMBER (non-restraint)  =    -10204.016
---
>  EELEC  =    -12329.907  EHBOND  =         0.  RESTRAINT  =         0.
172,174d158
<  NFE restraints:    SMD  :    0.    PMD  :     0.34    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
176c160
<  Etot   =     -8313.339  EKtot   =      1908.613  EPtot      =    -10221.953
---
>  Etot   =     -8313.699  EKtot   =      1908.613  EPtot      =    -10222.312
179,180c163
<  EELEC  =    -12376.752  EHBOND  =         0.  RESTRAINT  =         0.359
<  EAMBER (non-restraint)  =    -10222.312
---
>  EELEC  =    -12376.752  EHBOND  =         0.  RESTRAINT  =         0.
183,185d165
<  NFE restraints:    SMD  :    0.    PMD  :     0.36    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
187c167
<  Etot   =     -8307.880  EKtot   =      1947.081  EPtot      =    -10254.962
---
>  Etot   =     -8308.264  EKtot   =      1947.081  EPtot      =    -10255.345
190,191c170
<  EELEC  =    -12399.991  EHBOND  =         0.  RESTRAINT  =         0.383
<  EAMBER (non-restraint)  =    -10255.345
---
>  EELEC  =    -12399.991  EHBOND  =         0.  RESTRAINT  =         0.
194,196d172
<  NFE restraints:    SMD  :    0.    PMD  :     0.38    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
198c174
<  Etot   =     -8312.083  EKtot   =      1871.922  EPtot      =    -10184.005
---
>  Etot   =     -8312.460  EKtot   =      1871.922  EPtot      =    -10184.382
201,202c177
<  EELEC  =    -12326.138  EHBOND  =         0.  RESTRAINT  =         0.376
<  EAMBER (non-restraint)  =    -10184.382
---
>  EELEC  =    -12326.138  EHBOND  =         0.  RESTRAINT  =         0.
205,207d179
<  NFE restraints:    SMD  :    0.    PMD  :     0.37    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
209c181
<  Etot   =     -8316.062  EKtot   =      1897.677  EPtot      =    -10213.740
---
>  Etot   =     -8316.436  EKtot   =      1897.677  EPtot      =    -10214.113
212,213c184
<  EELEC  =    -12356.748  EHBOND  =         0.  RESTRAINT  =         0.373
<  EAMBER (non-restraint)  =    -10214.113
---
>  EELEC  =    -12356.748  EHBOND  =         0.  RESTRAINT  =         0.
216,218d186
<  NFE restraints:    SMD  :    0.    PMD  :     0.37    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
220c188
<  Etot   =     -8320.438  EKtot   =      1890.491  EPtot      =    -10210.929
---
>  Etot   =     -8320.814  EKtot   =      1890.491  EPtot      =    -10211.305
223,224c191
<  EELEC  =    -12351.019  EHBOND  =         0.  RESTRAINT  =         0.376
<  EAMBER (non-restraint)  =    -10211.305
---
>  EELEC  =    -12351.019  EHBOND  =         0.  RESTRAINT  =         0.
227,229d193
<  NFE restraints:    SMD  :    0.    PMD  :     0.37    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
231c195
<  Etot   =     -8323.197  EKtot   =      1930.495  EPtot      =    -10253.692
---
>  Etot   =     -8323.558  EKtot   =      1930.495  EPtot      =    -10254.053
234,235c198
<  EELEC  =    -12381.986  EHBOND  =         0.  RESTRAINT  =         0.360
<  EAMBER (non-restraint)  =    -10254.053
---
>  EELEC  =    -12381.986  EHBOND  =         0.  RESTRAINT  =         0.
238,240d200
<  NFE restraints:    SMD  :    0.    PMD  :     0.36    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
243c203
<  Etot   =     -8317.481  EKtot   =      1904.911  EPtot      =    -10222.392
---
>  Etot   =     -8317.837  EKtot   =      1904.911  EPtot      =    -10222.748
246,247c206
<  EELEC  =    -12339.426  EHBOND  =         0.  RESTRAINT  =         0.356
<  EAMBER (non-restraint)  =    -10222.748
---
>  EELEC  =    -12339.426  EHBOND  =         0.  RESTRAINT  =         0.
252c211
<  Etot   =         6.074  EKtot   =        21.995  EPtot      =        23.095
---
>  Etot   =         6.063  EKtot   =        21.995  EPtot      =        23.091
255,256c214
<  EELEC  =        40.264  EHBOND  =         0.  RESTRAINT  =         0.023
<  EAMBER (non-restraint)  =        23.071
---
>  EELEC  =        40.264  EHBOND  =         0.  RESTRAINT  =         0.
---------------------------------------
possible FAILURE:  check pmemd.pme.gamd1.dif
/home/samanta/build/amber20/test/gamd/dhfr_pme
24c24
< set default iED = iE
> --------------------------------------------------------------------------------
25c25
< set default iEP = iE
>    1.  RESOURCE   USE:
27c27
<    1.  RESOURCE   USE:
>  getting new box info from bottom of inpcrd
28c28
< --------------------------------------------------------------------------------
>  NATOM  =   22930 NTYPES =      17 NBONH =   21651 MBONA  =    1302
29c29
<  getting new box info from bottom of inpcrd
>  NTHETH =    2789 MTHETA =    1772 NPHIH =    5026 MPHIA  =    3140
30c30
<  NATOM  =   22930 NTYPES =      17 NBONH =   21651 MBONA  =    1302
>  NHPARM =       0 NPARM  =       0 NNB   =   41018 NRES   =    6980
31c31
<  NTHETH =    2789 MTHETA =    1772 NPHIH =    5026 MPHIA  =    3140
>  NBONA  =    1302 NTHETA =    1772 NPHIA =    3140 NUMBND =      45
32c32
<  NHPARM =       0 NPARM  =       0 NNB   =   41018 NRES   =    6980
>  NUMANG =      91 NPTRA  =      33 NATYP =      32 NPHB   =       1
33c33
<  NBONA  =    1302 NTHETA =    1772 NPHIA =    3140 NUMBND =      45
>  IFBOX  =       1 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
34c34
<  NUMANG =      91 NPTRA  =      33 NATYP =      32 NPHB   =       1
>  NCOPY  =       0
35c35
<  IFBOX  =       1 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
>      BOX TYPE: RECTILINEAR
36c36
<  NCOPY  =       0
> --------------------------------------------------------------------------------
37c37
<      BOX TYPE: RECTILINEAR
>    2.  CONTROL  DATA  FOR  THE  RUN
39c39
<    2.  CONTROL  DATA  FOR  THE  RUN
> General flags:
40c40
< --------------------------------------------------------------------------------
>      imin    =       0, nmropt  =       0
41c41
< General flags:
> Nature and format of input:
42c42
<      imin    =       0, nmropt  =       0
>      ntx     =       5, irest   =       1, ntrx    =       1
43c43
< Nature and format of input:
> Nature and format of output:
44c44
<      ntx     =       5, irest   =       1, ntrx    =       1
>      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
45c45
< Nature and format of output:
>      iwrap   =       1, ntwx    =       1, ntwv    =       0, ntwe    =       0
46c46
<      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
>      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
47c47
<      iwrap   =       1, ntwx    =       1, ntwv    =       0, ntwe    =       0
> Potential function:
48c48
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
>      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
49c49
< Potential function:
>      ipol    =       0, gbsa    =       0, iesp    =       0
50c50
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
>      dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000
51c51
<      ipol    =       0, gbsa    =       0, iesp    =       0
> Frozen or restrained atoms:
52c52
<      dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000
>      ibelly  =       0, ntr     =       0
53c53
< Frozen or restrained atoms:
> Molecular dynamics:
54c54
<      ibelly  =       0, ntr     =       0
>      nstlim  =        25, nscm    =      1000, nrespa  =         1
55c55
< Molecular dynamics:
>      t       =   0., dt      =   0.00200, vlimit  =  20.00000
56c56
<      nstlim  =        25, nscm    =      1000, nrespa  =         1
> SHAKE:
57c57
<      t       =   0., dt      =   0.00200, vlimit  =  20.00000
>      ntc     =       2, jfastw  =       0
58c58
< SHAKE:
>      tol     =   0.00100
59c59
<      ntc     =       2, jfastw  =       0
> Ewald parameters:
60c60
<      tol     =   0.00100
>      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
61c61
< Ewald parameters:
>      vdwmeth =       1, eedmeth =       1, netfrc  =       1
62c62
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
>      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
63c63
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
>      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
64c64
<      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
>      NFFT1 =   96       NFFT2 =   96       NFFT3 =   96
65c65
<      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
>      Cutoff=    8.000   Tol   =0.100E-2
66c66
<      NFFT1 =   96       NFFT2 =   96       NFFT3 =   96
>      Ewald Coefficient =  0.23441
67c67
<      Cutoff=    8.000   Tol   =0.100E-2
>      Interpolation order =    4
68c68
<      Ewald Coefficient =  0.23441
> --------------------------------------------------------------------------------
69c69
<      Interpolation order =    4
>    3.  ATOMIC COORDINATES AND VELOCITIES
71c71
<    3.  ATOMIC COORDINATES AND VELOCITIES
>  begin time read from input coords =   510.050 ps
72c72
< --------------------------------------------------------------------------------
>  Number of triangulated 3-point waters found:     6810
73c73
<  begin time read from input coords =   510.050 ps
>      Sum of charges from parm topology file =  -0.00000006
74c74
<  Number of triangulated 3-point waters found:     6810
>      Forcing neutrality...
75c75
<      Sum of charges from parm topology file =  -0.00000006
> --------------------------------------------------------------------------------
76c76
<      Forcing neutrality...
>    4.  RESULTS
78c78
<    4.  RESULTS
>  ---------------------------------------------------
79c79
< --------------------------------------------------------------------------------
>  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
80c80
<  ---------------------------------------------------
>  using   5000.0 points per unit in tabled values
81c81
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
>  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
82c82
<  using   5000.0 points per unit in tabled values
>  ---------------------------------------------------
83c83
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
>  | GaMD: Run initial conventional MD with no boost; igamd =          0
84c84
<  ---------------------------------------------------
>  NSTEP =        1   TIME(PS) =     510.052  TEMP(K) =   301.97  PRESS =     0.
85c85
<  NSTEP =        1   TIME(PS) =     510.052  TEMP(K) =   301.97  PRESS =     0.
>  Etot   =    -57737.0963  EKtot   =     14142.2969  EPtot      =    -71879.3932
86c86
<  Etot   =    -57737.0963  EKtot   =     14142.2969  EPtot      =    -71879.3932
>  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
87c87
<  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
>  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3892
88c88
<  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3892
>  EELEC  =    -89898.6751  EHBOND  =         0.  RESTRAINT  =         0.
89c89
<  EELEC  =    -89898.6751  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1761E-2
90c90
<  Ewald error estimate:   0.1761E-2
>  ------------------------------------------------------------------------------
91c91
<  ------------------------------------------------------------------------------
>  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =   306.15  PRESS =     0.
92c92
<  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =   306.15  PRESS =     0.
>  Etot   =    -57748.6561  EKtot   =     14338.4419  EPtot      =    -72087.0979
93c93
<  Etot   =    -57748.6561  EKtot   =     14338.4419  EPtot      =    -72087.0979
>  BOND   =       433.4473  ANGLE   =      1224.9235  DIHED      =       965.3953
94c94
<  BOND   =       433.4473  ANGLE   =      1224.9235  DIHED      =       965.3953
>  1-4 NB =       546.5828  1-4 EEL =      6655.5850  VDWAALS    =      8101.4298
95c95
<  1-4 NB =       546.5828  1-4 EEL =      6655.5850  VDWAALS    =      8101.4298
>  EELEC  =    -90014.4617  EHBOND  =         0.  RESTRAINT  =         0.
96c96
<  EELEC  =    -90014.4617  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1990E-2
97c97
<  Ewald error estimate:   0.1990E-2
>  ------------------------------------------------------------------------------
98c98
<  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =   306.68  PRESS =     0.
99c99
<  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =   306.68  PRESS =     0.
>  Etot   =    -57747.3357  EKtot   =     14363.1877  EPtot      =    -72110.5234
100c100
<  Etot   =    -57747.3357  EKtot   =     14363.1877  EPtot      =    -72110.5234
>  BOND   =       462.8236  ANGLE   =      1252.4846  DIHED      =       969.8468
101c101
<  BOND   =       462.8236  ANGLE   =      1252.4846  DIHED      =       969.8468
>  1-4 NB =       548.9728  1-4 EEL =      6642.0865  VDWAALS    =      8098.8393
102c102
<  1-4 NB =       548.9728  1-4 EEL =      6642.0865  VDWAALS    =      8098.8393
>  EELEC  =    -90085.5770  EHBOND  =         0.  RESTRAINT  =         0.
103c103
<  EELEC  =    -90085.5770  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.2223E-2
104c104
<  Ewald error estimate:   0.2223E-2
>  ------------------------------------------------------------------------------
105c105
<  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =   304.44  PRESS =     0.
106c106
<  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =   304.44  PRESS =     0.
>  Etot   =    -57763.9372  EKtot   =     14258.0186  EPtot      =    -72021.9558
107c107
<  Etot   =    -57763.9372  EKtot   =     14258.0186  EPtot      =    -72021.9558
>  BOND   =       509.4367  ANGLE   =      1327.9241  DIHED      =       978.8234
108c108
<  BOND   =       509.4367  ANGLE   =      1327.9241  DIHED      =       978.8234
>  1-4 NB =       551.0142  1-4 EEL =      6627.9651  VDWAALS    =      8101.1485
109c109
<  1-4 NB =       551.0142  1-4 EEL =      6627.9651  VDWAALS    =      8101.1485
>  EELEC  =    -90118.2678  EHBOND  =         0.  RESTRAINT  =         0.
110c110
<  EELEC  =    -90118.2678  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.4697E-2
111c111
<  Ewald error estimate:   0.4697E-2
>  ------------------------------------------------------------------------------
112c112
<  ------------------------------------------------------------------------------
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   302.16  PRESS =     0.
113c113
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   302.16  PRESS =     0.
>  Etot   =    -57778.4332  EKtot   =     14151.6344  EPtot      =    -71930.0676
114c114
<  Etot   =    -57778.4332  EKtot   =     14151.6344  EPtot      =    -71930.0676
>  BOND   =       525.2904  ANGLE   =      1370.1271  DIHED      =       987.1516
115c115
<  BOND   =       525.2904  ANGLE   =      1370.1271  DIHED      =       987.1516
>  1-4 NB =       550.1470  1-4 EEL =      6615.2337  VDWAALS    =      8106.4122
116c116
<  1-4 NB =       550.1470  1-4 EEL =      6615.2337  VDWAALS    =      8106.4122
>  EELEC  =    -90084.4295  EHBOND  =         0.  RESTRAINT  =         0.
117c117
<  EELEC  =    -90084.4295  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.6643E-2
118c118
<  Ewald error estimate:   0.6643E-2
>  ------------------------------------------------------------------------------
119c119
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
120c120
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   304.28  PRESS =     0.
121c121
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   304.28  PRESS =     0.
>  Etot   =    -57755.0917  EKtot   =     14250.7159  EPtot      =    -72005.8076
122c122
<  Etot   =    -57755.0917  EKtot   =     14250.7159  EPtot      =    -72005.8076
>  BOND   =       476.6334  ANGLE   =      1290.4986  DIHED      =       973.9142
123c123
<  BOND   =       476.6334  ANGLE   =      1290.4986  DIHED      =       973.9142
>  1-4 NB =       548.5322  1-4 EEL =      6641.4525  VDWAALS    =      8103.4438
124c124
<  1-4 NB =       548.5322  1-4 EEL =      6641.4525  VDWAALS    =      8103.4438
>  EELEC  =    -90040.2822  EHBOND  =         0.  RESTRAINT  =         0.
125c125
<  EELEC  =    -90040.2822  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3463E-2
126c126
<  Ewald error estimate:   0.3463E-2
>  ------------------------------------------------------------------------------
127c127
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
128c128
<       R M S  F L U C T U A T I O N S
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =     1.96  PRESS =     0.
129c129
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =     1.96  PRESS =     0.
>  Etot   =        14.4809  EKtot   =        91.6198  EPtot      =        88.9398
130c130
<  Etot   =        14.4809  EKtot   =        91.6198  EPtot      =        88.9398
>  BOND   =        34.9223  ANGLE   =        52.2835  DIHED      =         7.9920
131c131
<  BOND   =        34.9223  ANGLE   =        52.2835  DIHED      =         7.9920
>  1-4 NB =         1.9728  1-4 EEL =        18.3926  VDWAALS    =         3.8649
132c132
<  1-4 NB =         1.9728  1-4 EEL =        18.3926  VDWAALS    =         3.8649
>  EELEC  =        78.4878  EHBOND  =         0.  RESTRAINT  =         0.
133c133
<  EELEC  =        78.4878  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1910E-2
134c134
<  Ewald error estimate:   0.1910E-2
>  ------------------------------------------------------------------------------
135c135
<  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   301.30  PRESS =     0.
136c136
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =          5   -71930.0676   -71930.0676   -72005.8076       88.9398
>  Etot   =    -57783.0063  EKtot   =     14111.3023  EPtot      =    -71894.3086
137c137
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =          5      987.1516      987.1516      973.9142        7.9920
>  BOND   =       504.7567  ANGLE   =      1340.5477  DIHED      =       990.8755
138c138
<  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   301.30  PRESS =     0.
>  1-4 NB =       546.0329  1-4 EEL =      6605.1093  VDWAALS    =      8114.4661
139c139
<  Etot   =    -57783.0063  EKtot   =     14111.3023  EPtot      =    -71894.3086
>  EELEC  =    -89996.0967  EHBOND  =         0.  RESTRAINT  =         0.
140c140
<  BOND   =       504.7567  ANGLE   =      1340.5477  DIHED      =       990.8755
>  Ewald error estimate:   0.7075E-2
141c141
<  1-4 NB =       546.0329  1-4 EEL =      6605.1093  VDWAALS    =      8114.4661
>  ------------------------------------------------------------------------------
142c142
<  EELEC  =    -89996.0967  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   300.90  PRESS =     0.
143c143
<  Ewald error estimate:   0.7075E-2
>  Etot   =    -57767.1094  EKtot   =     14092.5511  EPtot      =    -71859.6605
144c144
<  ------------------------------------------------------------------------------
>  BOND   =       485.7625  ANGLE   =      1281.8105  DIHED      =       989.3862
145c145
<  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   300.90  PRESS =     0.
>  1-4 NB =       540.9578  1-4 EEL =      6598.1409  VDWAALS    =      8126.2973
146c146
<  Etot   =    -57767.1094  EKtot   =     14092.5511  EPtot      =    -71859.6605
>  EELEC  =    -89882.0156  EHBOND  =         0.  RESTRAINT  =         0.
147c147
<  BOND   =       485.7625  ANGLE   =      1281.8105  DIHED      =       989.3862
>  Ewald error estimate:   0.5638E-2
148c148
<  1-4 NB =       540.9578  1-4 EEL =      6598.1409  VDWAALS    =      8126.2973
>  ------------------------------------------------------------------------------
149c149
<  EELEC  =    -89882.0156  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   299.63  PRESS =     0.
150c150
<  Ewald error estimate:   0.5638E-2
>  Etot   =    -57754.6101  EKtot   =     14032.9013  EPtot      =    -71787.5115
151c151
<  ------------------------------------------------------------------------------
>  BOND   =       493.8268  ANGLE   =      1261.3769  DIHED      =       985.0755
152c152
<  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   299.63  PRESS =     0.
>  1-4 NB =       537.5001  1-4 EEL =      6594.7320  VDWAALS    =      8143.0704
153c153
<  Etot   =    -57754.6101  EKtot   =     14032.9013  EPtot      =    -71787.5115
>  EELEC  =    -89803.0933  EHBOND  =         0.  RESTRAINT  =         0.
154c154
<  BOND   =       493.8268  ANGLE   =      1261.3769  DIHED      =       985.0755
>  Ewald error estimate:   0.5024E-2
155c155
<  1-4 NB =       537.5001  1-4 EEL =      6594.7320  VDWAALS    =      8143.0704
>  ------------------------------------------------------------------------------
156c156
<  EELEC  =    -89803.0933  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   297.84  PRESS =     0.
157c157
<  Ewald error estimate:   0.5024E-2
>  Etot   =    -57743.1507  EKtot   =     13949.2240  EPtot      =    -71692.3748
158c158
<  ------------------------------------------------------------------------------
>  BOND   =       508.4199  ANGLE   =      1294.6375  DIHED      =       981.3456
159c159
<  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   297.84  PRESS =     0.
>  1-4 NB =       536.1763  1-4 EEL =      6595.5389  VDWAALS    =      8164.3075
160c160
<  Etot   =    -57743.1507  EKtot   =     13949.2240  EPtot      =    -71692.3748
>  EELEC  =    -89772.8005  EHBOND  =         0.  RESTRAINT  =         0.
161c161
<  BOND   =       508.4199  ANGLE   =      1294.6375  DIHED      =       981.3456
>  Ewald error estimate:   0.4810E-2
162c162
<  1-4 NB =       536.1763  1-4 EEL =      6595.5389  VDWAALS    =      8164.3075
>  ------------------------------------------------------------------------------
163c163
<  EELEC  =    -89772.8005  EHBOND  =         0.  RESTRAINT  =         0.
>  | GaMD: Apply boost potential after finishing conventional MD; igamd =          1
164c164
<  Ewald error estimate:   0.4810E-2
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   297.01  PRESS =     0.
165c165
<  ------------------------------------------------------------------------------
>  Etot   =    -57742.5806  EKtot   =     13910.0870  EPtot      =    -71652.6676
166c166
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   297.01  PRESS =     0.
>  BOND   =       498.0074  ANGLE   =      1338.7840  DIHED      =       980.6964
167c167
<  Etot   =    -57742.5806  EKtot   =     13910.0870  EPtot      =    -71652.6676
>  1-4 NB =       535.8200  1-4 EEL =      6600.6553  VDWAALS    =      8187.6622
168c168
<  BOND   =       498.0074  ANGLE   =      1338.7840  DIHED      =       980.6964
>  EELEC  =    -89794.2928  EHBOND  =         0.  RESTRAINT  =         0.
169c169
<  1-4 NB =       535.8200  1-4 EEL =      6600.6553  VDWAALS    =      8187.6622
>  EGAMD_BOOST  =         0.
170c170
<  EELEC  =    -89794.2928  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.5210E-2
171c171
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
172c172
<  Ewald error estimate:   0.5210E-2
>       A V E R A G E S   O V E R       5 S T E P S
173c173
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   299.34  PRESS =     0.
174c174
<       A V E R A G E S   O V E R       5 S T E P S
>  Etot   =    -57758.0914  EKtot   =     14019.2132  EPtot      =    -71777.3046
175c175
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   299.34  PRESS =     0.
>  BOND   =       498.1547  ANGLE   =      1303.4313  DIHED      =       985.4758
176c176
<  Etot   =    -57758.0914  EKtot   =     14019.2132  EPtot      =    -71777.3046
>  1-4 NB =       539.2974  1-4 EEL =      6598.8353  VDWAALS    =      8147.1607
177c177
<  BOND   =       498.1547  ANGLE   =      1303.4313  DIHED      =       985.4758
>  EELEC  =    -89849.6598  EHBOND  =         0.  RESTRAINT  =         0.
178c178
<  1-4 NB =       539.2974  1-4 EEL =      6598.8353  VDWAALS    =      8147.1607
>  EGAMD_BOOST  =         0.
179c179
<  EELEC  =    -89849.6598  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.5551E-2
180c180
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
181c181
<  Ewald error estimate:   0.5551E-2
>       R M S  F L U C T U A T I O N S
182c182
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =     1.68  PRESS =     0.
183c183
<       R M S  F L U C T U A T I O N S
>  Etot   =        15.3493  EKtot   =        78.5534  EPtot      =        93.0850
184c184
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =     1.68  PRESS =     0.
>  BOND   =         8.0160  ANGLE   =        31.4350  DIHED      =         4.1112
185c185
<  Etot   =        15.3493  EKtot   =        78.5534  EPtot      =        93.0850
>  1-4 NB =         3.8259  1-4 EEL =         3.7646  VDWAALS    =        26.2881
186c186
<  BOND   =         8.0160  ANGLE   =        31.4350  DIHED      =         4.1112
>  EELEC  =        82.0146  EHBOND  =         0.  RESTRAINT  =         0.
187c187
<  1-4 NB =         3.8259  1-4 EEL =         3.7646  VDWAALS    =        26.2881
>  EGAMD_BOOST  =         0.
188c188
<  EELEC  =        82.0146  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.8090E-3
189c189
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
190c190
<  Ewald error estimate:   0.8090E-3
>  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10   -71652.6676   -71894.3086   -71777.3046       93.0850
191c191
<  ------------------------------------------------------------------------------
>  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      990.8755      980.6964      985.4758        4.1112
192c192
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10   -71652.6676   -71930.0676   -71777.3046       93.0850
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         10   -71652.6676   -71894.3086   -71777.3046       93.0850        0.1250        0.0005   -71652.6676
193c193
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      990.8755      980.6964      985.4758        4.1112
>  NSTEP =       11   TIME(PS) =     510.072  TEMP(K) =   297.64  PRESS =     0.
194c194
<  NSTEP =       11   TIME(PS) =     510.072  TEMP(K) =   297.64  PRESS =     0.
>  Etot   =    -57722.5681  EKtot   =     13939.4984  EPtot      =    -71662.0665
195c195
<  Etot   =    -57722.5681  EKtot   =     13939.4984  EPtot      =    -71662.0665
>  BOND   =       470.5048  ANGLE   =      1351.0923  DIHED      =       983.2771
196c196
<  BOND   =       470.5048  ANGLE   =      1351.0923  DIHED      =       983.2771
>  1-4 NB =       535.2371  1-4 EEL =      6609.0049  VDWAALS    =      8208.4069
197c197
<  1-4 NB =       535.2371  1-4 EEL =      6609.0049  VDWAALS    =      8208.4069
>  EELEC  =    -89819.6126  EHBOND  =         0.  RESTRAINT  =         0.
198c198
<  EELEC  =    -89819.6126  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0230
199c199
<  GAMD   =         0.0230
>  Ewald error estimate:   0.3370E-2
200c200
<  Ewald error estimate:   0.3370E-2
>  ------------------------------------------------------------------------------
201c201
<  ------------------------------------------------------------------------------
>  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   298.61  PRESS =     0.
202c202
<  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   298.61  PRESS =     0.
>  Etot   =    -57745.8152  EKtot   =     13985.1839  EPtot      =    -71730.9991
203c203
<  Etot   =    -57745.8152  EKtot   =     13985.1839  EPtot      =    -71730.9991
>  BOND   =       463.8976  ANGLE   =      1332.6296  DIHED      =       987.4216
204c204
<  BOND   =       463.8976  ANGLE   =      1332.6296  DIHED      =       987.4216
>  1-4 NB =       533.9898  1-4 EEL =      6618.7306  VDWAALS    =      8223.5807
205c205
<  1-4 NB =       533.9898  1-4 EEL =      6618.7306  VDWAALS    =      8223.5807
>  EELEC  =    -89892.9034  EHBOND  =         0.  RESTRAINT  =         0.
206c206
<  EELEC  =    -89892.9034  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         1.6543
207c207
<  GAMD   =         1.6543
>  Ewald error estimate:   0.5386E-2
208c208
<  Ewald error estimate:   0.5386E-2
>  ------------------------------------------------------------------------------
209c209
<  ------------------------------------------------------------------------------
>  NSTEP =       13   TIME(PS) =     510.076  TEMP(K) =   298.15  PRESS =     0.
210c210
<  NSTEP =       13   TIME(PS) =     510.076  TEMP(K) =   298.15  PRESS =     0.
>  Etot   =    -57740.3405  EKtot   =     13963.7980  EPtot      =    -71704.1385
211c211
<  Etot   =    -57740.3405  EKtot   =     13963.7980  EPtot      =    -71704.1385
>  BOND   =       494.4505  ANGLE   =      1319.6793  DIHED      =       992.4257
212c212
<  BOND   =       494.4505  ANGLE   =      1319.6793  DIHED      =       992.4257
>  1-4 NB =       533.1760  1-4 EEL =      6628.0892  VDWAALS    =      8236.7835
213c213
<  1-4 NB =       533.1760  1-4 EEL =      6628.0892  VDWAALS    =      8236.7835
>  EELEC  =    -89909.4466  EHBOND  =         0.  RESTRAINT  =         0.
214c214
<  EELEC  =    -89909.4466  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.7039
215c215
<  GAMD   =         0.7039
>  Ewald error estimate:   0.5281E-2
216c216
<  Ewald error estimate:   0.5281E-2
>  ------------------------------------------------------------------------------
217c217
<  ------------------------------------------------------------------------------
>  NSTEP =       14   TIME(PS) =     510.078  TEMP(K) =   296.96  PRESS =     0.
218c218
<  NSTEP =       14   TIME(PS) =     510.078  TEMP(K) =   296.96  PRESS =     0.
>  Etot   =    -57733.7108  EKtot   =     13907.7197  EPtot      =    -71641.4304
219c219
<  Etot   =    -57733.7108  EKtot   =     13907.7197  EPtot      =    -71641.4304
>  BOND   =       523.6560  ANGLE   =      1315.4688  DIHED      =       996.9865
220c220
<  BOND   =       523.6560  ANGLE   =      1315.4688  DIHED      =       996.9865
>  1-4 NB =       533.3985  1-4 EEL =      6635.9295  VDWAALS    =      8249.5558
221c221
<  1-4 NB =       533.3985  1-4 EEL =      6635.9295  VDWAALS    =      8249.5558
>  EELEC  =    -89896.4257  EHBOND  =         0.  RESTRAINT  =         0.
222c222
<  EELEC  =    -89896.4257  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
223c223
<  GAMD   =         0.
>  Ewald error estimate:   0.5268E-2
224c224
<  Ewald error estimate:   0.5268E-2
>  ------------------------------------------------------------------------------
225c225
<  ------------------------------------------------------------------------------
>  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   296.51  PRESS =     0.
226c226
<  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   296.51  PRESS =     0.
>  Etot   =    -57732.2209  EKtot   =     13887.0026  EPtot      =    -71619.2235
227c227
<  Etot   =    -57732.2209  EKtot   =     13887.0026  EPtot      =    -71619.2235
>  BOND   =       512.6798  ANGLE   =      1304.0163  DIHED      =      1000.2071
228c228
<  BOND   =       512.6798  ANGLE   =      1304.0163  DIHED      =      1000.2071
>  1-4 NB =       533.8944  1-4 EEL =      6641.1506  VDWAALS    =      8261.4902
229c229
<  1-4 NB =       533.8944  1-4 EEL =      6641.1506  VDWAALS    =      8261.4902
>  EELEC  =    -89872.6619  EHBOND  =         0.  RESTRAINT  =         0.
230c230
<  EELEC  =    -89872.6619  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
231c231
<  GAMD   =         0.
>  Ewald error estimate:   0.5349E-2
232c232
<  Ewald error estimate:   0.5349E-2
>  ------------------------------------------------------------------------------
233c233
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
234c234
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   297.57  PRESS =     0.
235c235
<  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   297.57  PRESS =     0.
>  Etot   =    -57734.9311  EKtot   =     13936.6405  EPtot      =    -71671.5716
236c236
<  Etot   =    -57734.9311  EKtot   =     13936.6405  EPtot      =    -71671.5716
>  BOND   =       493.0377  ANGLE   =      1324.5773  DIHED      =       992.0636
237c237
<  BOND   =       493.0377  ANGLE   =      1324.5773  DIHED      =       992.0636
>  1-4 NB =       533.9392  1-4 EEL =      6626.5810  VDWAALS    =      8235.9634
238c238
<  1-4 NB =       533.9392  1-4 EEL =      6626.5810  VDWAALS    =      8235.9634
>  EELEC  =    -89878.2100  EHBOND  =         0.  RESTRAINT  =         0.
239c239
<  EELEC  =    -89878.2100  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.4762
240c240
<  GAMD   =         0.4762
>  Ewald error estimate:   0.4931E-2
241c241
<  Ewald error estimate:   0.4931E-2
>  ------------------------------------------------------------------------------
242c242
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
243c243
<       R M S  F L U C T U A T I O N S
>  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =     0.76  PRESS =     0.
244c244
<  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =     0.76  PRESS =     0.
>  Etot   =         7.8665  EKtot   =        35.7840  EPtot      =        40.8201
245c245
<  Etot   =         7.8665  EKtot   =        35.7840  EPtot      =        40.8201
>  BOND   =        23.1610  ANGLE   =        16.1096  DIHED      =         6.1552
246c246
<  BOND   =        23.1610  ANGLE   =        16.1096  DIHED      =         6.1552
>  1-4 NB =         0.7161  1-4 EEL =        11.5973  VDWAALS    =        18.7069
247c247
<  1-4 NB =         0.7161  1-4 EEL =        11.5973  VDWAALS    =        18.7069
>  EELEC  =        31.5844  EHBOND  =         0.  RESTRAINT  =         0.
248c248
<  EELEC  =        31.5844  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.6479
249c249
<  GAMD   =         0.6479
>  Ewald error estimate:   0.7814E-3
250c250
<  Ewald error estimate:   0.7814E-3
>  ------------------------------------------------------------------------------
251c251
<  ------------------------------------------------------------------------------
>  NSTEP =       16   TIME(PS) =     510.082  TEMP(K) =   296.78  PRESS =     0.
252c252
<  NSTEP =       16   TIME(PS) =     510.082  TEMP(K) =   296.78  PRESS =     0.
>  Etot   =    -57739.6622  EKtot   =     13899.6601  EPtot      =    -71639.3222
253c253
<  Etot   =    -57739.1736  EKtot   =     13899.5815  EPtot      =    -71638.7551
>  BOND   =       478.6364  ANGLE   =      1284.3304  DIHED      =      1002.6725
254c254
<  BOND   =       478.6364  ANGLE   =      1284.3304  DIHED      =      1002.6725
>  1-4 NB =       533.5578  1-4 EEL =      6642.8489  VDWAALS    =      8270.9704
255c255
<  1-4 NB =       533.5578  1-4 EEL =      6642.8489  VDWAALS    =      8270.9704
>  EELEC  =    -89852.3387  EHBOND  =         0.  RESTRAINT  =         0.
256c256
<  EELEC  =    -89852.3387  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
257c257
<  GAMD   =         0.5671
>  Ewald error estimate:   0.5958E-2
258c258
<  Ewald error estimate:   0.5958E-2
>  ------------------------------------------------------------------------------
259c259
<  ------------------------------------------------------------------------------
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         16   -71639.3222   -71894.3086   -71777.3046       93.0850        0.1191        0.0005   -71639.3222
260c260
<  NSTEP =       17   TIME(PS) =     510.084  TEMP(K) =   295.85  PRESS =     0.
>  NSTEP =       17   TIME(PS) =     510.084  TEMP(K) =   297.00  PRESS =     0.
261c261
<  Etot   =    -57748.8514  EKtot   =     13855.9531  EPtot      =    -71604.8044
>  Etot   =    -57751.2241  EKtot   =     13909.9185  EPtot      =    -71661.1427
262c262
<  BOND   =       472.2472  ANGLE   =      1280.1742  DIHED      =      1006.6839
>  BOND   =       465.1018  ANGLE   =      1263.7634  DIHED      =      1005.1233
263c263
<  1-4 NB =       532.4480  1-4 EEL =      6641.1048  VDWAALS    =      8279.9939
>  1-4 NB =       531.7042  1-4 EEL =      6640.9685  VDWAALS    =      8276.1410
264c264
<  EELEC  =    -89817.4564  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89844.0573  EHBOND  =         0.  RESTRAINT  =         0.
265c265
<  GAMD   =         0.
>  EGAMD_BOOST  =         0.1124
268c268
<  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   295.23  PRESS =     0.
>  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   296.69  PRESS =     0.
269c269
<  Etot   =    -57731.3504  EKtot   =     13826.7426  EPtot      =    -71558.0930
>  Etot   =    -57732.2012  EKtot   =     13895.0563  EPtot      =    -71627.2575
270c270
<  BOND   =       488.8887  ANGLE   =      1266.6987  DIHED      =      1010.2049
>  BOND   =       484.2117  ANGLE   =      1252.7704  DIHED      =      1008.0538
271c271
<  1-4 NB =       529.4834  1-4 EEL =      6637.1052  VDWAALS    =      8284.1301
>  1-4 NB =       528.7048  1-4 EEL =      6636.8644  VDWAALS    =      8277.8925
272c272
<  EELEC  =    -89774.6041  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89815.7552  EHBOND  =         0.  RESTRAINT  =         0.
273c273
<  GAMD   =         0.
>  EGAMD_BOOST  =         0.
276c276
<  NSTEP =       19   TIME(PS) =     510.088  TEMP(K) =   295.44  PRESS =     0.
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         18   -71627.2575   -71894.3086   -71777.3046       93.0850        0.1147        0.0004   -71627.2575
277c277
<  Etot   =    -57724.7563  EKtot   =     13836.6817  EPtot      =    -71561.4379
>  NSTEP =       19   TIME(PS) =     510.088  TEMP(K) =   296.65  PRESS =     0.
278c278
<  BOND   =       498.4980  ANGLE   =      1249.2943  DIHED      =      1012.3416
>  Etot   =    -57724.8811  EKtot   =     13893.1555  EPtot      =    -71618.0366
279c279
<  1-4 NB =       525.7687  1-4 EEL =      6633.1435  VDWAALS    =      8286.0914
>  BOND   =       500.4064  ANGLE   =      1249.5384  DIHED      =      1010.3990
280c280
<  EELEC  =    -89766.5826  EHBOND  =         0.  RESTRAINT  =         0.
>  1-4 NB =       525.4255  1-4 EEL =      6632.8604  VDWAALS    =      8278.2838
281c281
<  GAMD   =         0.0073
>  EELEC  =    -89814.9502  EHBOND  =         0.  RESTRAINT  =         0.
282c282
<  Ewald error estimate:   0.5434E-2
>  EGAMD_BOOST  =         0.
283c283
<  ------------------------------------------------------------------------------
>  Ewald error estimate:   0.5385E-2
284c284
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   296.25  PRESS =     0.
>  ------------------------------------------------------------------------------
285c285
<  Etot   =    -57715.1181  EKtot   =     13874.6174  EPtot      =    -71589.7356
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         19   -71618.0366   -71894.3086   -71777.3046       93.0850        0.1118        0.0004   -71618.0366
286c286
<  BOND   =       483.2945  ANGLE   =      1247.0992  DIHED      =      1012.2903
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   297.23  PRESS =     0.
287c287
<  1-4 NB =       522.9325  1-4 EEL =      6631.2344  VDWAALS    =      8288.5692
>  Etot   =    -57713.4623  EKtot   =     13920.2870  EPtot      =    -71633.7493
288c288
<  EELEC  =    -89775.8322  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       487.0606  ANGLE   =      1256.4319  DIHED      =      1010.9200
289c289
<  GAMD   =         0.6765
>  1-4 NB =       522.9603  1-4 EEL =      6631.0184  VDWAALS    =      8279.4042
290c290
<  Ewald error estimate:   0.4501E-2
>  EELEC  =    -89821.5950  EHBOND  =         0.  RESTRAINT  =         0.
291c291
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.0503
292c292
<       A V E R A G E S   O V E R       5 S T E P S
>  Ewald error estimate:   0.4368E-2
293c293
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   295.91  PRESS =     0.
>  ------------------------------------------------------------------------------
294c294
<  Etot   =    -57731.8500  EKtot   =     13858.7153  EPtot      =    -71590.5652
>       A V E R A G E S   O V E R       5 S T E P S
295c295
<  BOND   =       484.3130  ANGLE   =      1265.5194  DIHED      =      1008.8386
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   296.87  PRESS =     0.
296c296
<  1-4 NB =       528.8381  1-4 EEL =      6637.0874  VDWAALS    =      8281.9510
>  Etot   =    -57732.2862  EKtot   =     13903.6155  EPtot      =    -71635.9017
297c297
<  EELEC  =    -89797.3628  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       483.0834  ANGLE   =      1261.3669  DIHED      =      1007.4337
298c298
<  GAMD   =         0.2502
>  1-4 NB =       528.4705  1-4 EEL =      6636.9121  VDWAALS    =      8276.5384
299c299
<  Ewald error estimate:   0.5781E-2
>  EELEC  =    -89829.7393  EHBOND  =         0.  RESTRAINT  =         0.
300c300
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.0325
301c301
<       R M S  F L U C T U A T I O N S
>  Ewald error estimate:   0.5709E-2
302c302
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =     0.56  PRESS =     0.
>  ------------------------------------------------------------------------------
303c303
<  Etot   =        11.6035  EKtot   =        26.2232  EPtot      =        29.7609
>       R M S  F L U C T U A T I O N S
304c304
<  BOND   =         8.9554  ANGLE   =        15.3138  DIHED      =         3.7072
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =     0.22  PRESS =     0.
305c305
<  1-4 NB =         4.0005  1-4 EEL =         4.4530  VDWAALS    =         6.1660
>  Etot   =        12.8237  EKtot   =        10.1586  EPtot      =        14.4729
306c306
<  EELEC  =        32.7263  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =        11.4917  ANGLE   =        12.4196  DIHED      =         3.1413
307c307
<  GAMD   =         0.3054
>  1-4 NB =         3.8994  1-4 EEL =         4.5355  VDWAALS    =         2.9750
308c308
<  Ewald error estimate:   0.8459E-3
>  EELEC  =        15.4683  EHBOND  =         0.  RESTRAINT  =         0.
309c309
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.0444
310c310
<  NSTEP =       21   TIME(PS) =     510.092  TEMP(K) =   296.16  PRESS =     0.
>  Ewald error estimate:   0.8758E-3
311c311
<  Etot   =    -57717.5318  EKtot   =     13870.5960  EPtot      =    -71588.1279
>  ------------------------------------------------------------------------------
312c312
<  BOND   =       466.4915  ANGLE   =      1282.1660  DIHED      =      1010.5563
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         20   -71618.0366   -71894.3086   -71635.9017       14.4729        1.0000        0.0036   -71618.0366
313c313
<  1-4 NB =       522.0854  1-4 EEL =      6632.1555  VDWAALS    =      8293.3608
>  NSTEP =       21   TIME(PS) =     510.092  TEMP(K) =   297.80  PRESS =     0.
314c314
<  EELEC  =    -89796.2650  EHBOND  =         0.  RESTRAINT  =         0.
>  Etot   =    -57714.8390  EKtot   =     13947.3617  EPtot      =    -71662.2008
315c315
<  GAMD   =         1.3216
>  BOND   =       462.5842  ANGLE   =      1279.0422  DIHED      =      1008.8431
316c316
<  Ewald error estimate:   0.4968E-2
>  1-4 NB =       521.8152  1-4 EEL =      6632.2311  VDWAALS    =      8280.7637
317c317
<  ------------------------------------------------------------------------------
>  EELEC  =    -89851.7206  EHBOND  =         0.  RESTRAINT  =         0.
318c318
<  NSTEP =       22   TIME(PS) =     510.094  TEMP(K) =   294.19  PRESS =     0.
>  EGAMD_BOOST  =         4.2404
319c319
<  Etot   =    -57705.7821  EKtot   =     13778.3481  EPtot      =    -71484.1302
>  Ewald error estimate:   0.5035E-2
320c320
<  BOND   =       474.1141  ANGLE   =      1346.8570  DIHED      =      1008.4255
>  ------------------------------------------------------------------------------
321c321
<  1-4 NB =       523.3257  1-4 EEL =      6635.7629  VDWAALS    =      8301.9654
>  NSTEP =       22   TIME(PS) =     510.094  TEMP(K) =   294.36  PRESS =     0.
322c322
<  EELEC  =    -89774.5809  EHBOND  =         0.  RESTRAINT  =         0.
>  Etot   =    -57688.9235  EKtot   =     13785.9281  EPtot      =    -71474.8515
323c323
<  GAMD   =         0.
>  BOND   =       480.9158  ANGLE   =      1361.6805  DIHED      =      1009.3958
324c324
<  Ewald error estimate:   0.4690E-2
>  1-4 NB =       523.8125  1-4 EEL =      6635.7159  VDWAALS    =      8292.6746
325c325
<  ------------------------------------------------------------------------------
>  EELEC  =    -89779.0466  EHBOND  =         0.  RESTRAINT  =         0.
326c326
<  NSTEP =       23   TIME(PS) =     510.096  TEMP(K) =   293.33  PRESS =     0.
>  EGAMD_BOOST  =         0.
327c327
<  Etot   =    -57700.0871  EKtot   =     13737.6912  EPtot      =    -71437.7783
>  Ewald error estimate:   0.4222E-2
328c328
<  BOND   =       482.7855  ANGLE   =      1362.6692  DIHED      =      1004.0382
>  ------------------------------------------------------------------------------
329c329
<  1-4 NB =       524.6796  1-4 EEL =      6641.9142  VDWAALS    =      8308.1468
>  NSTEP =       23   TIME(PS) =     510.096  TEMP(K) =   292.23  PRESS =     0.
330c330
<  EELEC  =    -89762.0119  EHBOND  =         0.  RESTRAINT  =         0.
>  Etot   =    -57686.7309  EKtot   =     13686.2525  EPtot      =    -71372.9834
331c331
<  GAMD   =         0.
>  BOND   =       495.5159  ANGLE   =      1384.2834  DIHED      =      1006.9666
332c332
<  Ewald error estimate:   0.4550E-2
>  1-4 NB =       525.5247  1-4 EEL =      6641.7628  VDWAALS    =      8302.2178
333c333
<  ------------------------------------------------------------------------------
>  EELEC  =    -89729.2545  EHBOND  =         0.  RESTRAINT  =         0.
334c334
<  NSTEP =       24   TIME(PS) =     510.098  TEMP(K) =   294.20  PRESS =     0.
>  EGAMD_BOOST  =         0.
335c335
<  Etot   =    -57682.3120  EKtot   =     13778.5685  EPtot      =    -71460.8806
>  Ewald error estimate:   0.4527E-2
336c336
<  BOND   =       476.7167  ANGLE   =      1315.6299  DIHED      =       999.2716
>  ------------------------------------------------------------------------------
337c337
<  1-4 NB =       525.6264  1-4 EEL =      6649.5064  VDWAALS    =      8311.6085
>  NSTEP =       24   TIME(PS) =     510.098  TEMP(K) =   292.71  PRESS =     0.
338c338
<  EELEC  =    -89739.2402  EHBOND  =         0.  RESTRAINT  =         0.
>  Etot   =    -57667.3879  EKtot   =     13708.6515  EPtot      =    -71376.0395
339c339
<  GAMD   =         0.
>  BOND   =       484.1359  ANGLE   =      1327.1418  DIHED      =      1002.7829
340c340
<  Ewald error estimate:   0.2833E-2
>  1-4 NB =       526.2211  1-4 EEL =      6649.3591  VDWAALS    =      8308.6265
341c341
<  ------------------------------------------------------------------------------
>  EELEC  =    -89674.3069  EHBOND  =         0.  RESTRAINT  =         0.
342c342
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   295.85  PRESS =     0.
>  EGAMD_BOOST  =         0.
343c343
<  Etot   =    -57683.3549  EKtot   =     13855.6525  EPtot      =    -71539.0074
>  Ewald error estimate:   0.2586E-2
344c344
<  BOND   =       459.5148  ANGLE   =      1251.1975  DIHED      =       996.1474
>  ------------------------------------------------------------------------------
345c345
<  1-4 NB =       526.6749  1-4 EEL =      6656.9535  VDWAALS    =      8312.0305
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   294.57  PRESS =     0.
346c346
<  EELEC  =    -89741.5260  EHBOND  =         0.  RESTRAINT  =         0.
>  Etot   =    -57675.1584  EKtot   =     13795.9500  EPtot      =    -71471.1084
347c347
<  GAMD   =         0.
>  BOND   =       457.2524  ANGLE   =      1247.1061  DIHED      =       998.9592
348c348
<  Ewald error estimate:   0.2581E-2
>  1-4 NB =       526.7547  1-4 EEL =      6656.8935  VDWAALS    =      8311.6289
349c349
<  ------------------------------------------------------------------------------
>  EELEC  =    -89669.7033  EHBOND  =         0.  RESTRAINT  =         0.
350c350
<       A V E R A G E S   O V E R       5 S T E P S
>  EGAMD_BOOST  =         0.
351c351
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   294.75  PRESS =     0.
>  Ewald error estimate:   0.2754E-2
352c352
<  Etot   =    -57697.8136  EKtot   =     13804.1713  EPtot      =    -71501.9849
>  ------------------------------------------------------------------------------
353c353
<  BOND   =       471.9245  ANGLE   =      1311.7039  DIHED      =      1003.6878
>       A V E R A G E S   O V E R       5 S T E P S
354c354
<  1-4 NB =       524.4784  1-4 EEL =      6643.2585  VDWAALS    =      8305.4224
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   294.33  PRESS =     0.
355c355
<  EELEC  =    -89762.7248  EHBOND  =         0.  RESTRAINT  =         0.
>  Etot   =    -57686.6080  EKtot   =     13784.8288  EPtot      =    -71471.4367
356c356
<  GAMD   =         0.2643
>  BOND   =       476.0808  ANGLE   =      1319.8508  DIHED      =      1005.3895
357c357
<  Ewald error estimate:   0.3925E-2
>  1-4 NB =       524.8256  1-4 EEL =      6643.1925  VDWAALS    =      8299.1823
358c358
<  ------------------------------------------------------------------------------
>  EELEC  =    -89740.8064  EHBOND  =         0.  RESTRAINT  =         0.
359c359
<       R M S  F L U C T U A T I O N S
>  EGAMD_BOOST  =         0.8481
360c360
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     1.08  PRESS =     0.
>  Ewald error estimate:   0.3825E-2
361c361
<  Etot   =        13.4672  EKtot   =        50.6053  EPtot      =        54.6299
>  ------------------------------------------------------------------------------
362c362
<  BOND   =         8.1147  ANGLE   =        40.9442  DIHED      =         5.4057
>       R M S  F L U C T U A T I O N S
363c363
<  1-4 NB =         1.6272  1-4 EEL =         9.0317  VDWAALS    =         7.0255
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     1.96  PRESS =     0.
364c364
<  EELEC  =        21.2929  EHBOND  =         0.  RESTRAINT  =         0.
>  Etot   =        16.1423  EKtot   =        91.7193  EPtot      =       105.0680
365c365
<  GAMD   =         0.5287
>  BOND   =        14.1609  ANGLE   =        50.8165  DIHED      =         3.9650
366c366
<  Ewald error estimate:   0.1006E-2
>  1-4 NB =         1.8026  1-4 EEL =         8.9871  VDWAALS    =        11.2687
367c367
<  ------------------------------------------------------------------------------
>  EELEC  =        68.3748  EHBOND  =         0.  RESTRAINT  =         0.
368c368
<       A V E R A G E S   O V E R      25 S T E P S
>  EGAMD_BOOST  =         1.6962
369c369
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   298.37  PRESS =     0.
>  Ewald error estimate:   0.9794E-3
370c370
<  Etot   =    -57735.5555  EKtot   =     13973.8912  EPtot      =    -71709.4468
>  ------------------------------------------------------------------------------
371c371
<  BOND   =       484.8127  ANGLE   =      1299.1461  DIHED      =       992.7960
>       A V E R A G E S   O V E R      25 S T E P S
372c372
<  1-4 NB =       535.0171  1-4 EEL =      6629.4429  VDWAALS    =      8214.7883
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   298.48  PRESS =     0.
373c373
<  EELEC  =    -89865.6479  EHBOND  =         0.  RESTRAINT  =         0.
>  Etot   =    -57733.4017  EKtot   =     13979.0028  EPtot      =    -71712.4044
374c374
<  GAMD   =         0.1981
>  BOND   =       485.3980  ANGLE   =      1299.9450  DIHED      =       992.8554
375c375
<  Ewald error estimate:   0.4730E-2
>  1-4 NB =       535.0130  1-4 EEL =      6629.3947  VDWAALS    =      8212.4577
376c376
<  ------------------------------------------------------------------------------
>  EELEC  =    -89867.7395  EHBOND  =         0.  RESTRAINT  =         0.
377c377
<       R M S  F L U C T U A T I O N S
>  EGAMD_BOOST  =         0.2714
378c378
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     3.59  PRESS =     0.
>  Ewald error estimate:   0.4696E-2
379c379
<  Etot   =        25.1049  EKtot   =       168.0701  EPtot      =       186.0934
>  ------------------------------------------------------------------------------
380c380
<  BOND   =        22.1143  ANGLE   =        39.8008  DIHED      =        13.7714
>       R M S  F L U C T U A T I O N S
381c381
<  1-4 NB =         8.8213  1-4 EEL =        19.6312  VDWAALS    =        79.1052
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     3.64  PRESS =     0.
382c382
<  EELEC  =       110.9732  EHBOND  =         0.  RESTRAINT  =         0.
>  Etot   =        29.0016  EKtot   =       170.2863  EPtot      =       192.5477
383c383
<  GAMD   =         0.4371
>  BOND   =        22.5518  ANGLE   =        43.1520  DIHED      =        13.6216
384c384
<  Ewald error estimate:   0.1464E-2
>  1-4 NB =         8.7905  1-4 EEL =        19.6080  VDWAALS    =        76.8369
385c385
<  ------------------------------------------------------------------------------
>  EELEC  =       115.3796  EHBOND  =         0.  RESTRAINT  =         0.
386c386
< --------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.8806
387c387
<    5.  TIMINGS
>  Ewald error estimate:   0.1465E-2
388c388
< --------------------------------------------------------------------------------
>  ------------------------------------------------------------------------------
### Maximum absolute error in matching lines = 4,10e+01 at line 272 field 3
### Maximum relative error in matching lines = 1,51e-02 at line 262 field 3
---------------------------------------
possible FAILURE:  check pmemd.pme.gamd2.dif
/home/samanta/build/amber20/test/gamd/dhfr_pme
24c24
< set default iED = iE
> --------------------------------------------------------------------------------
25c25
< set default iEP = iE
>    1.  RESOURCE   USE:
27c27
<    1.  RESOURCE   USE:
>  getting new box info from bottom of inpcrd
28c28
< --------------------------------------------------------------------------------
>  NATOM  =   22930 NTYPES =      17 NBONH =   21651 MBONA  =    1302
29c29
<  getting new box info from bottom of inpcrd
>  NTHETH =    2789 MTHETA =    1772 NPHIH =    5026 MPHIA  =    3140
30c30
<  NATOM  =   22930 NTYPES =      17 NBONH =   21651 MBONA  =    1302
>  NHPARM =       0 NPARM  =       0 NNB   =   41018 NRES   =    6980
31c31
<  NTHETH =    2789 MTHETA =    1772 NPHIH =    5026 MPHIA  =    3140
>  NBONA  =    1302 NTHETA =    1772 NPHIA =    3140 NUMBND =      45
32c32
<  NHPARM =       0 NPARM  =       0 NNB   =   41018 NRES   =    6980
>  NUMANG =      91 NPTRA  =      33 NATYP =      32 NPHB   =       1
33c33
<  NBONA  =    1302 NTHETA =    1772 NPHIA =    3140 NUMBND =      45
>  IFBOX  =       1 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
34c34
<  NUMANG =      91 NPTRA  =      33 NATYP =      32 NPHB   =       1
>  NCOPY  =       0
35c35
<  IFBOX  =       1 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
>      BOX TYPE: RECTILINEAR
36c36
<  NCOPY  =       0
> --------------------------------------------------------------------------------
37c37
<      BOX TYPE: RECTILINEAR
>    2.  CONTROL  DATA  FOR  THE  RUN
39c39
<    2.  CONTROL  DATA  FOR  THE  RUN
> General flags:
40c40
< --------------------------------------------------------------------------------
>      imin    =       0, nmropt  =       0
41c41
< General flags:
> Nature and format of input:
42c42
<      imin    =       0, nmropt  =       0
>      ntx     =       5, irest   =       1, ntrx    =       1
43c43
< Nature and format of input:
> Nature and format of output:
44c44
<      ntx     =       5, irest   =       1, ntrx    =       1
>      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
45c45
< Nature and format of output:
>      iwrap   =       1, ntwx    =       1, ntwv    =       0, ntwe    =       0
46c46
<      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
>      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
47c47
<      iwrap   =       1, ntwx    =       1, ntwv    =       0, ntwe    =       0
> Potential function:
48c48
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
>      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
49c49
< Potential function:
>      ipol    =       0, gbsa    =       0, iesp    =       0
50c50
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
>      dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000
51c51
<      ipol    =       0, gbsa    =       0, iesp    =       0
> Frozen or restrained atoms:
52c52
<      dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000
>      ibelly  =       0, ntr     =       0
53c53
< Frozen or restrained atoms:
> Molecular dynamics:
54c54
<      ibelly  =       0, ntr     =       0
>      nstlim  =        25, nscm    =      1000, nrespa  =         1
55c55
< Molecular dynamics:
>      t       =   0., dt      =   0.00200, vlimit  =  20.00000
56c56
<      nstlim  =        25, nscm    =      1000, nrespa  =         1
> SHAKE:
57c57
<      t       =   0., dt      =   0.00200, vlimit  =  20.00000
>      ntc     =       2, jfastw  =       0
58c58
< SHAKE:
>      tol     =   0.00100
59c59
<      ntc     =       2, jfastw  =       0
> Ewald parameters:
60c60
<      tol     =   0.00100
>      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
61c61
< Ewald parameters:
>      vdwmeth =       1, eedmeth =       1, netfrc  =       1
62c62
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
>      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
63c63
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
>      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
64c64
<      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
>      NFFT1 =   96       NFFT2 =   96       NFFT3 =   96
65c65
<      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
>      Cutoff=    8.000   Tol   =0.100E-2
66c66
<      NFFT1 =   96       NFFT2 =   96       NFFT3 =   96
>      Ewald Coefficient =  0.23441
67c67
<      Cutoff=    8.000   Tol   =0.100E-2
>      Interpolation order =    4
68c68
<      Ewald Coefficient =  0.23441
> --------------------------------------------------------------------------------
69c69
<      Interpolation order =    4
>    3.  ATOMIC COORDINATES AND VELOCITIES
71c71
<    3.  ATOMIC COORDINATES AND VELOCITIES
>  begin time read from input coords =   510.050 ps
72c72
< --------------------------------------------------------------------------------
>  Number of triangulated 3-point waters found:     6810
73c73
<  begin time read from input coords =   510.050 ps
>      Sum of charges from parm topology file =  -0.00000006
74c74
<  Number of triangulated 3-point waters found:     6810
>      Forcing neutrality...
75c75
<      Sum of charges from parm topology file =  -0.00000006
> --------------------------------------------------------------------------------
76c76
<      Forcing neutrality...
>    4.  RESULTS
78c78
<    4.  RESULTS
>  ---------------------------------------------------
79c79
< --------------------------------------------------------------------------------
>  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
80c80
<  ---------------------------------------------------
>  using   5000.0 points per unit in tabled values
81c81
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
>  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
82c82
<  using   5000.0 points per unit in tabled values
>  ---------------------------------------------------
83c83
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
>  | GaMD: Run initial conventional MD with no boost; igamd =          0
84c84
<  ---------------------------------------------------
>  NSTEP =        1   TIME(PS) =     510.052  TEMP(K) =   301.97  PRESS =     0.
85c85
<  NSTEP =        1   TIME(PS) =     510.052  TEMP(K) =   301.97  PRESS =     0.
>  Etot   =    -57737.0963  EKtot   =     14142.2969  EPtot      =    -71879.3932
86c86
<  Etot   =    -57737.0963  EKtot   =     14142.2969  EPtot      =    -71879.3932
>  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
87c87
<  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
>  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3892
88c88
<  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3892
>  EELEC  =    -89898.6751  EHBOND  =         0.  RESTRAINT  =         0.
89c89
<  EELEC  =    -89898.6751  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1761E-2
90c90
<  Ewald error estimate:   0.1761E-2
>  ------------------------------------------------------------------------------
91c91
<  ------------------------------------------------------------------------------
>  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =   306.15  PRESS =     0.
92c92
<  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =   306.15  PRESS =     0.
>  Etot   =    -57748.6561  EKtot   =     14338.4419  EPtot      =    -72087.0979
93c93
<  Etot   =    -57748.6561  EKtot   =     14338.4419  EPtot      =    -72087.0979
>  BOND   =       433.4473  ANGLE   =      1224.9235  DIHED      =       965.3953
94c94
<  BOND   =       433.4473  ANGLE   =      1224.9235  DIHED      =       965.3953
>  1-4 NB =       546.5828  1-4 EEL =      6655.5850  VDWAALS    =      8101.4298
95c95
<  1-4 NB =       546.5828  1-4 EEL =      6655.5850  VDWAALS    =      8101.4298
>  EELEC  =    -90014.4617  EHBOND  =         0.  RESTRAINT  =         0.
96c96
<  EELEC  =    -90014.4617  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1990E-2
97c97
<  Ewald error estimate:   0.1990E-2
>  ------------------------------------------------------------------------------
98c98
<  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =   306.68  PRESS =     0.
99c99
<  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =   306.68  PRESS =     0.
>  Etot   =    -57747.3357  EKtot   =     14363.1877  EPtot      =    -72110.5234
100c100
<  Etot   =    -57747.3357  EKtot   =     14363.1877  EPtot      =    -72110.5234
>  BOND   =       462.8236  ANGLE   =      1252.4846  DIHED      =       969.8468
101c101
<  BOND   =       462.8236  ANGLE   =      1252.4846  DIHED      =       969.8468
>  1-4 NB =       548.9728  1-4 EEL =      6642.0865  VDWAALS    =      8098.8393
102c102
<  1-4 NB =       548.9728  1-4 EEL =      6642.0865  VDWAALS    =      8098.8393
>  EELEC  =    -90085.5770  EHBOND  =         0.  RESTRAINT  =         0.
103c103
<  EELEC  =    -90085.5770  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.2223E-2
104c104
<  Ewald error estimate:   0.2223E-2
>  ------------------------------------------------------------------------------
105c105
<  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =   304.44  PRESS =     0.
106c106
<  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =   304.44  PRESS =     0.
>  Etot   =    -57763.9372  EKtot   =     14258.0186  EPtot      =    -72021.9558
107c107
<  Etot   =    -57763.9372  EKtot   =     14258.0186  EPtot      =    -72021.9558
>  BOND   =       509.4367  ANGLE   =      1327.9241  DIHED      =       978.8234
108c108
<  BOND   =       509.4367  ANGLE   =      1327.9241  DIHED      =       978.8234
>  1-4 NB =       551.0142  1-4 EEL =      6627.9651  VDWAALS    =      8101.1485
109c109
<  1-4 NB =       551.0142  1-4 EEL =      6627.9651  VDWAALS    =      8101.1485
>  EELEC  =    -90118.2678  EHBOND  =         0.  RESTRAINT  =         0.
110c110
<  EELEC  =    -90118.2678  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.4697E-2
111c111
<  Ewald error estimate:   0.4697E-2
>  ------------------------------------------------------------------------------
112c112
<  ------------------------------------------------------------------------------
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   302.16  PRESS =     0.
113c113
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   302.16  PRESS =     0.
>  Etot   =    -57778.4332  EKtot   =     14151.6344  EPtot      =    -71930.0676
114c114
<  Etot   =    -57778.4332  EKtot   =     14151.6344  EPtot      =    -71930.0676
>  BOND   =       525.2904  ANGLE   =      1370.1271  DIHED      =       987.1516
115c115
<  BOND   =       525.2904  ANGLE   =      1370.1271  DIHED      =       987.1516
>  1-4 NB =       550.1470  1-4 EEL =      6615.2337  VDWAALS    =      8106.4122
116c116
<  1-4 NB =       550.1470  1-4 EEL =      6615.2337  VDWAALS    =      8106.4122
>  EELEC  =    -90084.4295  EHBOND  =         0.  RESTRAINT  =         0.
117c117
<  EELEC  =    -90084.4295  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.6643E-2
118c118
<  Ewald error estimate:   0.6643E-2
>  ------------------------------------------------------------------------------
119c119
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
120c120
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   304.28  PRESS =     0.
121c121
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   304.28  PRESS =     0.
>  Etot   =    -57755.0917  EKtot   =     14250.7159  EPtot      =    -72005.8076
122c122
<  Etot   =    -57755.0917  EKtot   =     14250.7159  EPtot      =    -72005.8076
>  BOND   =       476.6334  ANGLE   =      1290.4986  DIHED      =       973.9142
123c123
<  BOND   =       476.6334  ANGLE   =      1290.4986  DIHED      =       973.9142
>  1-4 NB =       548.5322  1-4 EEL =      6641.4525  VDWAALS    =      8103.4438
124c124
<  1-4 NB =       548.5322  1-4 EEL =      6641.4525  VDWAALS    =      8103.4438
>  EELEC  =    -90040.2822  EHBOND  =         0.  RESTRAINT  =         0.
125c125
<  EELEC  =    -90040.2822  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3463E-2
126c126
<  Ewald error estimate:   0.3463E-2
>  ------------------------------------------------------------------------------
127c127
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
128c128
<       R M S  F L U C T U A T I O N S
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =     1.96  PRESS =     0.
129c129
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =     1.96  PRESS =     0.
>  Etot   =        14.4809  EKtot   =        91.6198  EPtot      =        88.9398
130c130
<  Etot   =        14.4809  EKtot   =        91.6198  EPtot      =        88.9398
>  BOND   =        34.9223  ANGLE   =        52.2835  DIHED      =         7.9920
131c131
<  BOND   =        34.9223  ANGLE   =        52.2835  DIHED      =         7.9920
>  1-4 NB =         1.9728  1-4 EEL =        18.3926  VDWAALS    =         3.8649
132c132
<  1-4 NB =         1.9728  1-4 EEL =        18.3926  VDWAALS    =         3.8649
>  EELEC  =        78.4878  EHBOND  =         0.  RESTRAINT  =         0.
133c133
<  EELEC  =        78.4878  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1910E-2
134c134
<  Ewald error estimate:   0.1910E-2
>  ------------------------------------------------------------------------------
135c135
<  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   301.30  PRESS =     0.
136c136
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =          5   -71930.0676   -71930.0676   -72005.8076       88.9398
>  Etot   =    -57783.0063  EKtot   =     14111.3023  EPtot      =    -71894.3086
137c137
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =          5      987.1516      987.1516      973.9142        7.9920
>  BOND   =       504.7567  ANGLE   =      1340.5477  DIHED      =       990.8755
138c138
<  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   301.30  PRESS =     0.
>  1-4 NB =       546.0329  1-4 EEL =      6605.1093  VDWAALS    =      8114.4661
139c139
<  Etot   =    -57783.0063  EKtot   =     14111.3023  EPtot      =    -71894.3086
>  EELEC  =    -89996.0967  EHBOND  =         0.  RESTRAINT  =         0.
140c140
<  BOND   =       504.7567  ANGLE   =      1340.5477  DIHED      =       990.8755
>  Ewald error estimate:   0.7075E-2
141c141
<  1-4 NB =       546.0329  1-4 EEL =      6605.1093  VDWAALS    =      8114.4661
>  ------------------------------------------------------------------------------
142c142
<  EELEC  =    -89996.0967  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   300.90  PRESS =     0.
143c143
<  Ewald error estimate:   0.7075E-2
>  Etot   =    -57767.1094  EKtot   =     14092.5511  EPtot      =    -71859.6605
144c144
<  ------------------------------------------------------------------------------
>  BOND   =       485.7625  ANGLE   =      1281.8105  DIHED      =       989.3862
145c145
<  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   300.90  PRESS =     0.
>  1-4 NB =       540.9578  1-4 EEL =      6598.1409  VDWAALS    =      8126.2973
146c146
<  Etot   =    -57767.1094  EKtot   =     14092.5511  EPtot      =    -71859.6605
>  EELEC  =    -89882.0156  EHBOND  =         0.  RESTRAINT  =         0.
147c147
<  BOND   =       485.7625  ANGLE   =      1281.8105  DIHED      =       989.3862
>  Ewald error estimate:   0.5638E-2
148c148
<  1-4 NB =       540.9578  1-4 EEL =      6598.1409  VDWAALS    =      8126.2973
>  ------------------------------------------------------------------------------
149c149
<  EELEC  =    -89882.0156  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   299.63  PRESS =     0.
150c150
<  Ewald error estimate:   0.5638E-2
>  Etot   =    -57754.6101  EKtot   =     14032.9013  EPtot      =    -71787.5115
151c151
<  ------------------------------------------------------------------------------
>  BOND   =       493.8268  ANGLE   =      1261.3769  DIHED      =       985.0755
152c152
<  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   299.63  PRESS =     0.
>  1-4 NB =       537.5001  1-4 EEL =      6594.7320  VDWAALS    =      8143.0704
153c153
<  Etot   =    -57754.6101  EKtot   =     14032.9013  EPtot      =    -71787.5115
>  EELEC  =    -89803.0933  EHBOND  =         0.  RESTRAINT  =         0.
154c154
<  BOND   =       493.8268  ANGLE   =      1261.3769  DIHED      =       985.0755
>  Ewald error estimate:   0.5024E-2
155c155
<  1-4 NB =       537.5001  1-4 EEL =      6594.7320  VDWAALS    =      8143.0704
>  ------------------------------------------------------------------------------
156c156
<  EELEC  =    -89803.0933  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   297.84  PRESS =     0.
157c157
<  Ewald error estimate:   0.5024E-2
>  Etot   =    -57743.1507  EKtot   =     13949.2240  EPtot      =    -71692.3748
158c158
<  ------------------------------------------------------------------------------
>  BOND   =       508.4199  ANGLE   =      1294.6375  DIHED      =       981.3456
159c159
<  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   297.84  PRESS =     0.
>  1-4 NB =       536.1763  1-4 EEL =      6595.5389  VDWAALS    =      8164.3075
160c160
<  Etot   =    -57743.1507  EKtot   =     13949.2240  EPtot      =    -71692.3748
>  EELEC  =    -89772.8005  EHBOND  =         0.  RESTRAINT  =         0.
161c161
<  BOND   =       508.4199  ANGLE   =      1294.6375  DIHED      =       981.3456
>  Ewald error estimate:   0.4810E-2
162c162
<  1-4 NB =       536.1763  1-4 EEL =      6595.5389  VDWAALS    =      8164.3075
>  ------------------------------------------------------------------------------
163c163
<  EELEC  =    -89772.8005  EHBOND  =         0.  RESTRAINT  =         0.
>  | GaMD: Apply boost potential after finishing conventional MD; igamd =          2
164c164
<  Ewald error estimate:   0.4810E-2
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   297.01  PRESS =     0.
165c165
<  ------------------------------------------------------------------------------
>  Etot   =    -57742.5806  EKtot   =     13910.0870  EPtot      =    -71652.6676
166c166
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   297.01  PRESS =     0.
>  BOND   =       498.0074  ANGLE   =      1338.7840  DIHED      =       980.6964
167c167
<  Etot   =    -57742.5806  EKtot   =     13910.0870  EPtot      =    -71652.6676
>  1-4 NB =       535.8200  1-4 EEL =      6600.6553  VDWAALS    =      8187.6622
168c168
<  BOND   =       498.0074  ANGLE   =      1338.7840  DIHED      =       980.6964
>  EELEC  =    -89794.2928  EHBOND  =         0.  RESTRAINT  =         0.
169c169
<  1-4 NB =       535.8200  1-4 EEL =      6600.6553  VDWAALS    =      8187.6622
>  EGAMD_BOOST  =         0.
170c170
<  EELEC  =    -89794.2928  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.5210E-2
171c171
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
172c172
<  Ewald error estimate:   0.5210E-2
>       A V E R A G E S   O V E R       5 S T E P S
173c173
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   299.34  PRESS =     0.
174c174
<       A V E R A G E S   O V E R       5 S T E P S
>  Etot   =    -57758.0914  EKtot   =     14019.2132  EPtot      =    -71777.3046
175c175
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   299.34  PRESS =     0.
>  BOND   =       498.1547  ANGLE   =      1303.4313  DIHED      =       985.4758
176c176
<  Etot   =    -57758.0914  EKtot   =     14019.2132  EPtot      =    -71777.3046
>  1-4 NB =       539.2974  1-4 EEL =      6598.8353  VDWAALS    =      8147.1607
177c177
<  BOND   =       498.1547  ANGLE   =      1303.4313  DIHED      =       985.4758
>  EELEC  =    -89849.6598  EHBOND  =         0.  RESTRAINT  =         0.
178c178
<  1-4 NB =       539.2974  1-4 EEL =      6598.8353  VDWAALS    =      8147.1607
>  EGAMD_BOOST  =         0.
179c179
<  EELEC  =    -89849.6598  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.5551E-2
180c180
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
181c181
<  Ewald error estimate:   0.5551E-2
>       R M S  F L U C T U A T I O N S
182c182
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =     1.68  PRESS =     0.
183c183
<       R M S  F L U C T U A T I O N S
>  Etot   =        15.3493  EKtot   =        78.5534  EPtot      =        93.0850
184c184
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =     1.68  PRESS =     0.
>  BOND   =         8.0160  ANGLE   =        31.4350  DIHED      =         4.1112
185c185
<  Etot   =        15.3493  EKtot   =        78.5534  EPtot      =        93.0850
>  1-4 NB =         3.8259  1-4 EEL =         3.7646  VDWAALS    =        26.2881
186c186
<  BOND   =         8.0160  ANGLE   =        31.4350  DIHED      =         4.1112
>  EELEC  =        82.0146  EHBOND  =         0.  RESTRAINT  =         0.
187c187
<  1-4 NB =         3.8259  1-4 EEL =         3.7646  VDWAALS    =        26.2881
>  EGAMD_BOOST  =         0.
188c188
<  EELEC  =        82.0146  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.8090E-3
189c189
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
190c190
<  Ewald error estimate:   0.8090E-3
>  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10   -71652.6676   -71894.3086   -71777.3046       93.0850
191c191
<  ------------------------------------------------------------------------------
>  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      990.8755      980.6964      985.4758        4.1112
192c192
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10   -71652.6676   -71930.0676   -71777.3046       93.0850
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         10      990.8755      980.6964      985.4758        4.1112        1.0000        0.0982      990.8755
193c193
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      990.8755      980.6964      985.4758        4.1112
>  NSTEP =       11   TIME(PS) =     510.072  TEMP(K) =   297.71  PRESS =     0.
194c194
<  NSTEP =       11   TIME(PS) =     510.072  TEMP(K) =   297.71  PRESS =     0.
>  Etot   =    -57716.4528  EKtot   =     13942.8006  EPtot      =    -71659.2535
195c195
<  Etot   =    -57716.4528  EKtot   =     13942.8006  EPtot      =    -71659.2535
>  BOND   =       470.5048  ANGLE   =      1351.0923  DIHED      =       983.2771
196c196
<  BOND   =       470.5048  ANGLE   =      1351.0923  DIHED      =       983.2771
>  1-4 NB =       535.2371  1-4 EEL =      6609.0049  VDWAALS    =      8208.4069
197c197
<  1-4 NB =       535.2371  1-4 EEL =      6609.0049  VDWAALS    =      8208.4069
>  EELEC  =    -89819.6126  EHBOND  =         0.  RESTRAINT  =         0.
198c198
<  EELEC  =    -89819.6126  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         2.8360
199c199
<  GAMD   =         2.8360
>  Ewald error estimate:   0.3370E-2
200c200
<  Ewald error estimate:   0.3370E-2
>  ------------------------------------------------------------------------------
201c201
<  ------------------------------------------------------------------------------
>  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   298.50  PRESS =     0.
202c202
<  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   298.50  PRESS =     0.
>  Etot   =    -57736.1386  EKtot   =     13980.0578  EPtot      =    -71716.1964
203c203
<  Etot   =    -57736.1386  EKtot   =     13980.0578  EPtot      =    -71716.1964
>  BOND   =       463.0979  ANGLE   =      1334.1745  DIHED      =      1007.3082
204c204
<  BOND   =       463.0979  ANGLE   =      1334.1745  DIHED      =      1007.3082
>  1-4 NB =       533.9958  1-4 EEL =      6618.5638  VDWAALS    =      8223.2889
205c205
<  1-4 NB =       533.9958  1-4 EEL =      6618.5638  VDWAALS    =      8223.2889
>  EELEC  =    -89896.6255  EHBOND  =         0.  RESTRAINT  =         0.
206c206
<  EELEC  =    -89896.6255  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
207c207
<  GAMD   =         0.
>  Ewald error estimate:   0.5387E-2
208c208
<  Ewald error estimate:   0.5387E-2
>  ------------------------------------------------------------------------------
209c209
<  ------------------------------------------------------------------------------
>  NSTEP =       13   TIME(PS) =     510.076  TEMP(K) =   298.64  PRESS =     0.
210c210
<  NSTEP =       13   TIME(PS) =     510.076  TEMP(K) =   298.64  PRESS =     0.
>  Etot   =    -57733.4542  EKtot   =     13986.3194  EPtot      =    -71719.7736
211c211
<  Etot   =    -57733.4542  EKtot   =     13986.3194  EPtot      =    -71719.7736
>  BOND   =       487.7638  ANGLE   =      1310.0683  DIHED      =      1026.1448
212c212
<  BOND   =       487.7638  ANGLE   =      1310.0683  DIHED      =      1026.1448
>  1-4 NB =       532.7113  1-4 EEL =      6627.6110  VDWAALS    =      8233.3669
213c213
<  1-4 NB =       532.7113  1-4 EEL =      6627.6110  VDWAALS    =      8233.3669
>  EELEC  =    -89937.4397  EHBOND  =         0.  RESTRAINT  =         0.
214c214
<  EELEC  =    -89937.4397  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
215c215
<  GAMD   =         0.
>  Ewald error estimate:   0.5458E-2
216c216
<  Ewald error estimate:   0.5458E-2
>  ------------------------------------------------------------------------------
217c217
<  ------------------------------------------------------------------------------
>  NSTEP =       14   TIME(PS) =     510.078  TEMP(K) =   298.31  PRESS =     0.
218c218
<  NSTEP =       14   TIME(PS) =     510.078  TEMP(K) =   298.31  PRESS =     0.
>  Etot   =    -57726.4228  EKtot   =     13971.3136  EPtot      =    -71697.7365
219c219
<  Etot   =    -57726.4228  EKtot   =     13971.3136  EPtot      =    -71697.7365
>  BOND   =       512.7776  ANGLE   =      1297.2863  DIHED      =      1034.7470
220c220
<  BOND   =       512.7776  ANGLE   =      1297.2863  DIHED      =      1034.7470
>  1-4 NB =       532.5369  1-4 EEL =      6634.8008  VDWAALS    =      8241.7749
221c221
<  1-4 NB =       532.5369  1-4 EEL =      6634.8008  VDWAALS    =      8241.7749
>  EELEC  =    -89951.6601  EHBOND  =         0.  RESTRAINT  =         0.
222c222
<  EELEC  =    -89951.6601  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
223c223
<  GAMD   =         0.
>  Ewald error estimate:   0.5310E-2
224c224
<  Ewald error estimate:   0.5310E-2
>  ------------------------------------------------------------------------------
225c225
<  ------------------------------------------------------------------------------
>  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   298.15  PRESS =     0.
226c226
<  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   298.15  PRESS =     0.
>  Etot   =    -57724.5887  EKtot   =     13963.6259  EPtot      =    -71688.2145
227c227
<  Etot   =    -57724.5887  EKtot   =     13963.6259  EPtot      =    -71688.2145
>  BOND   =       506.4534  ANGLE   =      1294.5969  DIHED      =      1033.0358
228c228
<  BOND   =       506.4534  ANGLE   =      1294.5969  DIHED      =      1033.0358
>  1-4 NB =       533.2290  1-4 EEL =      6639.0624  VDWAALS    =      8250.3029
229c229
<  1-4 NB =       533.2290  1-4 EEL =      6639.0624  VDWAALS    =      8250.3029
>  EELEC  =    -89944.8949  EHBOND  =         0.  RESTRAINT  =         0.
230c230
<  EELEC  =    -89944.8949  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
231c231
<  GAMD   =         0.
>  Ewald error estimate:   0.5431E-2
232c232
<  Ewald error estimate:   0.5431E-2
>  ------------------------------------------------------------------------------
233c233
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
234c234
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   298.26  PRESS =     0.
235c235
<  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   298.26  PRESS =     0.
>  Etot   =    -57727.4114  EKtot   =     13968.8235  EPtot      =    -71696.2349
236c236
<  Etot   =    -57727.4114  EKtot   =     13968.8235  EPtot      =    -71696.2349
>  BOND   =       488.1195  ANGLE   =      1317.4437  DIHED      =      1016.9026
237c237
<  BOND   =       488.1195  ANGLE   =      1317.4437  DIHED      =      1016.9026
>  1-4 NB =       533.5420  1-4 EEL =      6625.8086  VDWAALS    =      8231.4281
238c238
<  1-4 NB =       533.5420  1-4 EEL =      6625.8086  VDWAALS    =      8231.4281
>  EELEC  =    -89910.0465  EHBOND  =         0.  RESTRAINT  =         0.
239c239
<  EELEC  =    -89910.0465  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.5672
240c240
<  GAMD   =         0.5672
>  Ewald error estimate:   0.4991E-2
241c241
<  Ewald error estimate:   0.4991E-2
>  ------------------------------------------------------------------------------
242c242
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
243c243
<       R M S  F L U C T U A T I O N S
>  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =     0.32  PRESS =     0.
244c244
<  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =     0.32  PRESS =     0.
>  Etot   =         6.9529  EKtot   =        15.1177  EPtot      =        21.8483
245c245
<  Etot   =         6.9529  EKtot   =        15.1177  EPtot      =        21.8483
>  BOND   =        19.3940  ANGLE   =        21.8854  DIHED      =        19.4260
246c246
<  BOND   =        19.3940  ANGLE   =        21.8854  DIHED      =        19.4260
>  1-4 NB =         0.9877  1-4 EEL =        10.9053  VDWAALS    =        14.5828
247c247
<  1-4 NB =         0.9877  1-4 EEL =        10.9053  VDWAALS    =        14.5828
>  EELEC  =        49.1017  EHBOND  =         0.  RESTRAINT  =         0.
248c248
<  EELEC  =        49.1017  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         1.1344
249c249
<  GAMD   =         1.1344
>  Ewald error estimate:   0.8120E-3
250c250
<  Ewald error estimate:   0.8120E-3
>  ------------------------------------------------------------------------------
251c251
<  ------------------------------------------------------------------------------
>  NSTEP =       16   TIME(PS) =     510.082  TEMP(K) =   298.31  PRESS =     0.
252c252
<  NSTEP =       16   TIME(PS) =     510.082  TEMP(K) =   298.30  PRESS =     0.
>  Etot   =    -57733.8951  EKtot   =     13971.1089  EPtot      =    -71705.0040
253c253
<  Etot   =    -57733.8804  EKtot   =     13970.5169  EPtot      =    -71704.3973
>  BOND   =       479.3115  ANGLE   =      1289.7585  DIHED      =      1025.0665
254c254
<  BOND   =       479.3115  ANGLE   =      1289.7585  DIHED      =      1025.0665
>  1-4 NB =       533.3274  1-4 EEL =      6639.6883  VDWAALS    =      8257.3570
255c255
<  1-4 NB =       533.3274  1-4 EEL =      6639.6883  VDWAALS    =      8257.3570
>  EELEC  =    -89929.5132  EHBOND  =         0.  RESTRAINT  =         0.
256c256
<  EELEC  =    -89929.5132  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
257c257
<  GAMD   =         0.6067
>  Ewald error estimate:   0.6325E-2
258c258
<  Ewald error estimate:   0.6325E-2
>  ------------------------------------------------------------------------------
259c259
<  ------------------------------------------------------------------------------
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         16     1025.0665      980.6964      985.4758        4.1112        1.0000        0.0225     1025.0665
261c261
<  Etot   =    -57740.5465  EKtot   =     13971.2462  EPtot      =    -71711.7927
>  Etot   =    -57741.0776  EKtot   =     13976.0814  EPtot      =    -71717.1590
262c262
<  BOND   =       467.3460  ANGLE   =      1274.8210  DIHED      =      1020.7233
>  BOND   =       467.3723  ANGLE   =      1274.3882  DIHED      =      1016.6479
265c265
<  GAMD   =         1.4482
>  EGAMD_BOOST  =         0.7987
269c269
<  Etot   =    -57717.6600  EKtot   =     13957.3500  EPtot      =    -71675.0100
>  Etot   =    -57717.4907  EKtot   =     13965.0517  EPtot      =    -71682.5424
270c270
<  BOND   =       481.8890  ANGLE   =      1254.0328  DIHED      =      1024.8595
>  BOND   =       482.0135  ANGLE   =      1253.4829  DIHED      =      1016.9419
272c272
<  EELEC  =    -89857.4384  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89856.9253  EHBOND  =         0.  RESTRAINT  =         0.
273c273
<  GAMD   =         0.6386
>  EGAMD_BOOST  =         0.7438
277c277
<  Etot   =    -57714.1150  EKtot   =     13943.6992  EPtot      =    -71657.8142
>  Etot   =    -57714.1191  EKtot   =     13951.3043  EPtot      =    -71665.4234
278c278
<  BOND   =       496.3522  ANGLE   =      1241.3009  DIHED      =      1033.9187
>  BOND   =       496.5895  ANGLE   =      1241.1666  DIHED      =      1025.1541
279c279
<  1-4 NB =       524.7367  1-4 EEL =      6627.7334  VDWAALS    =      8260.1525
>  1-4 NB =       524.7083  1-4 EEL =      6628.1165  VDWAALS    =      8260.2353
280c280
<  EELEC  =    -89842.0086  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89841.3937  EHBOND  =         0.  RESTRAINT  =         0.
281c281
<  GAMD   =         0.
>  EGAMD_BOOST  =         0.
284c284
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   297.77  PRESS =     0.
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         19     1025.1541      980.6964      985.4758        4.1112        1.0000        0.0225     1025.1541
285c285
<  Etot   =    -57703.3493  EKtot   =     13945.8024  EPtot      =    -71649.1517
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   297.89  PRESS =     0.
286c286
<  BOND   =       486.2436  ANGLE   =      1249.0016  DIHED      =      1039.1822
>  Etot   =    -57704.5243  EKtot   =     13951.2139  EPtot      =    -71655.7382
287c287
<  1-4 NB =       522.1679  1-4 EEL =      6625.9491  VDWAALS    =      8261.3675
>  BOND   =       486.5654  ANGLE   =      1249.3688  DIHED      =      1031.7023
288c288
<  EELEC  =    -89833.0637  EHBOND  =         0.  RESTRAINT  =         0.
>  1-4 NB =       522.1682  1-4 EEL =      6626.6233  VDWAALS    =      8261.4554
289c289
<  GAMD   =         0.
>  EELEC  =    -89833.6216  EHBOND  =         0.  RESTRAINT  =         0.
290c290
<  Ewald error estimate:   0.4383E-2
>  EGAMD_BOOST  =         0.
291c291
<  ------------------------------------------------------------------------------
>  Ewald error estimate:   0.4485E-2
292c292
<       A V E R A G E S   O V E R       5 S T E P S
>  ------------------------------------------------------------------------------
293c293
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   298.02  PRESS =     0.
>       A V E R A G E S   O V E R       5 S T E P S
294c294
<  Etot   =    -57721.9102  EKtot   =     13957.7230  EPtot      =    -71679.6332
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   298.14  PRESS =     0.
295c295
<  BOND   =       482.2284  ANGLE   =      1261.7830  DIHED      =      1028.7500
>  Etot   =    -57722.2214  EKtot   =     13962.9521  EPtot      =    -71685.1734
296c296
<  1-4 NB =       528.0457  1-4 EEL =      6632.4510  VDWAALS    =      8260.0411
>  BOND   =       482.3704  ANGLE   =      1261.6330  DIHED      =      1023.1026
297c297
<  EELEC  =    -89873.4712  EHBOND  =         0.  RESTRAINT  =         0.
>  1-4 NB =       528.0270  1-4 EEL =      6632.7077  VDWAALS    =      8260.0924
298c298
<  GAMD   =         0.5387
>  EELEC  =    -89873.4151  EHBOND  =         0.  RESTRAINT  =         0.
299c299
<  Ewald error estimate:   0.5658E-2
>  EGAMD_BOOST  =         0.3085
300c300
<  ------------------------------------------------------------------------------
>  Ewald error estimate:   0.5683E-2
301c301
<       R M S  F L U C T U A T I O N S
>  ------------------------------------------------------------------------------
302c302
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =     0.25  PRESS =     0.
>       R M S  F L U C T U A T I O N S
303c303
<  Etot   =        13.5199  EKtot   =        11.7087  EPtot      =        24.7954
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =     0.22  PRESS =     0.
304c304
<  BOND   =         9.4415  ANGLE   =        17.8637  DIHED      =         6.7628
>  Etot   =        13.3645  EKtot   =        10.1664  EPtot      =        23.1506
305c305
<  1-4 NB =         4.1602  1-4 EEL =         5.2203  VDWAALS    =         1.3970
>  BOND   =         9.5311  ANGLE   =        17.8294  DIHED      =         5.6857
306c306
<  EELEC  =        37.5114  EHBOND  =         0.  RESTRAINT  =         0.
>  1-4 NB =         4.1596  1-4 EEL =         4.9903  VDWAALS    =         1.4226
307c307
<  GAMD   =         0.5333
>  EELEC  =        37.5901  EHBOND  =         0.  RESTRAINT  =         0.
308c308
<  Ewald error estimate:   0.9272E-3
>  EGAMD_BOOST  =         0.3782
309c309
<  ------------------------------------------------------------------------------
>  Ewald error estimate:   0.9140E-3
310c310
<  NSTEP =       21   TIME(PS) =     510.092  TEMP(K) =   297.90  PRESS =     0.
>  ------------------------------------------------------------------------------
311c311
<  Etot   =    -57707.1840  EKtot   =     13951.8875  EPtot      =    -71659.0715
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         20     1031.7023      980.6964     1023.1026        5.6857        1.0000        0.0196     1031.7023
312c312
<  BOND   =       463.5580  ANGLE   =      1278.0664  DIHED      =      1037.0882
>  NSTEP =       21   TIME(PS) =     510.092  TEMP(K) =   297.95  PRESS =     0.
313c313
<  1-4 NB =       521.0519  1-4 EEL =      6627.5382  VDWAALS    =      8263.1798
>  Etot   =    -57707.1029  EKtot   =     13954.3493  EPtot      =    -71661.4522
314c314
<  EELEC  =    -89849.5914  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       463.9016  ANGLE   =      1278.6823  DIHED      =      1032.0802
315c315
<  GAMD   =         0.0375
>  1-4 NB =       521.0736  1-4 EEL =      6628.5207  VDWAALS    =      8263.2538
316c316
<  Ewald error estimate:   0.4747E-2
>  EELEC  =    -89848.9643  EHBOND  =         0.  RESTRAINT  =         0.
317c317
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.
318c318
<  NSTEP =       22   TIME(PS) =     510.094  TEMP(K) =   297.69  PRESS =     0.
>  Ewald error estimate:   0.4754E-2
319c319
<  Etot   =    -57696.9568  EKtot   =     13941.9391  EPtot      =    -71638.8959
>  ------------------------------------------------------------------------------
320c320
<  BOND   =       457.1364  ANGLE   =      1313.6254  DIHED      =      1028.4722
>  NSTEP =       22   TIME(PS) =     510.094  TEMP(K) =   297.71  PRESS =     0.
321c321
<  1-4 NB =       521.3021  1-4 EEL =      6632.3212  VDWAALS    =      8264.4963
>  Etot   =    -57696.5915  EKtot   =     13943.1568  EPtot      =    -71639.7482
322c322
<  EELEC  =    -89857.2301  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       457.4637  ANGLE   =      1314.0644  DIHED      =      1024.9926
323c323
<  GAMD   =         0.9806
>  1-4 NB =       521.3374  1-4 EEL =      6633.5386  VDWAALS    =      8264.5625
324c324
<  Ewald error estimate:   0.4105E-2
>  EELEC  =    -89856.1487  EHBOND  =         0.  RESTRAINT  =         0.
325c325
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.4413
326c326
<  NSTEP =       23   TIME(PS) =     510.096  TEMP(K) =   297.27  PRESS =     0.
>  Ewald error estimate:   0.4081E-2
327c327
<  Etot   =    -57692.7427  EKtot   =     13922.1569  EPtot      =    -71614.8996
>  ------------------------------------------------------------------------------
328c328
<  BOND   =       470.8708  ANGLE   =      1329.1794  DIHED      =      1020.8778
>  NSTEP =       23   TIME(PS) =     510.096  TEMP(K) =   297.30  PRESS =     0.
329c329
<  1-4 NB =       522.7040  1-4 EEL =      6639.4937  VDWAALS    =      8265.9642
>  Etot   =    -57692.1115  EKtot   =     13923.8723  EPtot      =    -71615.9838
330c330
<  EELEC  =    -89866.8539  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       471.1763  ANGLE   =      1329.1789  DIHED      =      1017.3166
331c331
<  GAMD   =         2.8644
>  1-4 NB =       522.7441  1-4 EEL =      6640.8243  VDWAALS    =      8266.0341
332c332
<  Ewald error estimate:   0.4151E-2
>  EELEC  =    -89865.2867  EHBOND  =         0.  RESTRAINT  =         0.
333c333
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         2.0287
334c334
<  NSTEP =       24   TIME(PS) =     510.098  TEMP(K) =   297.28  PRESS =     0.
>  Ewald error estimate:   0.4098E-2
335c335
<  Etot   =    -57671.9669  EKtot   =     13922.8349  EPtot      =    -71594.8018
>  ------------------------------------------------------------------------------
336c336
<  BOND   =       480.2439  ANGLE   =      1307.5526  DIHED      =      1020.8605
>  NSTEP =       24   TIME(PS) =     510.098  TEMP(K) =   297.33  PRESS =     0.
337c337
<  1-4 NB =       524.6279  1-4 EEL =      6647.8008  VDWAALS    =      8267.4643
>  Etot   =    -57671.8685  EKtot   =     13925.1015  EPtot      =    -71596.9700
338c338
<  EELEC  =    -89846.2217  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       480.5847  ANGLE   =      1307.2918  DIHED      =      1016.6245
339c339
<  GAMD   =         2.8698
>  1-4 NB =       524.6798  1-4 EEL =      6649.0914  VDWAALS    =      8267.5343
340c340
<  Ewald error estimate:   0.2484E-2
>  EELEC  =    -89845.0052  EHBOND  =         0.  RESTRAINT  =         0.
341c341
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         2.2286
342c342
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   297.79  PRESS =     0.
>  Ewald error estimate:   0.2476E-2
343c343
<  Etot   =    -57677.7065  EKtot   =     13946.7436  EPtot      =    -71624.4500
>  ------------------------------------------------------------------------------
344c344
<  BOND   =       468.7081  ANGLE   =      1265.7300  DIHED      =      1028.8625
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   297.84  PRESS =     0.
345c345
<  1-4 NB =       526.6421  1-4 EEL =      6655.5362  VDWAALS    =      8267.8921
>  Etot   =    -57677.8448  EKtot   =     13949.0504  EPtot      =    -71626.8953
346c346
<  EELEC  =    -89838.7316  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       469.1196  ANGLE   =      1265.6056  DIHED      =      1024.0810
347c347
<  GAMD   =         0.9104
>  1-4 NB =       526.7160  1-4 EEL =      6656.6675  VDWAALS    =      8267.9653
348c348
<  Ewald error estimate:   0.2821E-2
>  EELEC  =    -89837.6196  EHBOND  =         0.  RESTRAINT  =         0.
349c349
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.5694
350c350
<       A V E R A G E S   O V E R       5 S T E P S
>  Ewald error estimate:   0.2833E-2
351c351
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   297.58  PRESS =     0.
>  ------------------------------------------------------------------------------
352c352
<  Etot   =    -57689.3114  EKtot   =     13937.1124  EPtot      =    -71626.4238
>       A V E R A G E S   O V E R       5 S T E P S
353c353
<  BOND   =       468.1034  ANGLE   =      1298.8308  DIHED      =      1027.2322
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   297.63  PRESS =     0.
354c354
<  1-4 NB =       523.2656  1-4 EEL =      6640.5380  VDWAALS    =      8265.7993
>  Etot   =    -57689.1038  EKtot   =     13939.1061  EPtot      =    -71628.2099
355c355
<  EELEC  =    -89851.7257  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       468.4492  ANGLE   =      1298.9646  DIHED      =      1023.0190
356c356
<  GAMD   =         1.5326
>  1-4 NB =       523.3102  1-4 EEL =      6641.7285  VDWAALS    =      8265.8700
357c357
<  Ewald error estimate:   0.3662E-2
>  EELEC  =    -89850.6049  EHBOND  =         0.  RESTRAINT  =         0.
358c358
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         1.0536
359c359
<       R M S  F L U C T U A T I O N S
>  Ewald error estimate:   0.3648E-2
360c360
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     0.26  PRESS =     0.
>  ------------------------------------------------------------------------------
361c361
<  Etot   =        12.8465  EKtot   =        12.3440  EPtot      =        21.7167
>       R M S  F L U C T U A T I O N S
362c362
<  BOND   =         7.6987  ANGLE   =        23.4214  DIHED      =         6.0384
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     0.27  PRESS =     0.
363c363
<  1-4 NB =         2.1132  1-4 EEL =        10.1518  VDWAALS    =         1.7742
>  Etot   =        12.7507  EKtot   =        12.4567  EPtot      =        21.7500
364c364
<  EELEC  =         9.6214  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =         7.7009  ANGLE   =        23.3857  DIHED      =         5.6663
365c365
<  GAMD   =         1.1392
>  1-4 NB =         2.1303  1-4 EEL =        10.1954  VDWAALS    =         1.7743
366c366
<  Ewald error estimate:   0.8612E-3
>  EELEC  =         9.4758  EHBOND  =         0.  RESTRAINT  =         0.
367c367
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.9001
368c368
<       A V E R A G E S   O V E R      25 S T E P S
>  Ewald error estimate:   0.8545E-3
369c369
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   299.50  PRESS =     0.
>  ------------------------------------------------------------------------------
370c370
<  Etot   =    -57730.3632  EKtot   =     14026.7176  EPtot      =    -71757.0808
>       A V E R A G E S   O V E R      25 S T E P S
371c371
<  BOND   =       482.6479  ANGLE   =      1294.3974  DIHED      =      1006.4550
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   299.53  PRESS =     0.
372c372
<  1-4 NB =       534.5366  1-4 EEL =      6627.8171  VDWAALS    =      8201.5746
>  Etot   =    -57730.3839  EKtot   =     14028.1621  EPtot      =    -71758.5461
373c373
<  EELEC  =    -89905.0371  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       482.7454  ANGLE   =      1294.3942  DIHED      =      1004.4828
374c374
<  GAMD   =         0.5277
>  1-4 NB =       534.5418  1-4 EEL =      6628.1065  VDWAALS    =      8201.5990
375c375
<  Ewald error estimate:   0.4665E-2
>  EELEC  =    -89904.8017  EHBOND  =         0.  RESTRAINT  =         0.
376c376
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.3859
377c377
<       R M S  F L U C T U A T I O N S
>  Ewald error estimate:   0.4667E-2
378c378
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     2.73  PRESS =     0.
>  ------------------------------------------------------------------------------
379c379
<  Etot   =        28.2391  EKtot   =       127.6366  EPtot      =       146.4135
>       R M S  F L U C T U A T I O N S
380c380
<  BOND   =        21.5715  ANGLE   =        36.8230  DIHED      =        24.8084
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     2.71  PRESS =     0.
381c381
<  1-4 NB =         9.2734  1-4 EEL =        19.0520  VDWAALS    =        66.2551
>  Etot   =        28.2578  EKtot   =       126.7806  EPtot      =       145.4684
382c382
<  EELEC  =        91.6721  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =        21.5328  ANGLE   =        36.8450  DIHED      =        23.0773
383c383
<  GAMD   =         0.9421
>  1-4 NB =         9.2659  1-4 EEL =        19.2206  VDWAALS    =        66.2779
384c384
<  Ewald error estimate:   0.1476E-2
>  EELEC  =        91.8107  EHBOND  =         0.  RESTRAINT  =         0.
385c385
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.7775
386c386
< --------------------------------------------------------------------------------
>  Ewald error estimate:   0.1479E-2
387c387
<    5.  TIMINGS
>  ------------------------------------------------------------------------------
### Maximum absolute error in matching lines = 8,00e+00 at line 269 field 6
### Maximum relative error in matching lines = 7,80e-03 at line 278 field 9
---------------------------------------
possible FAILURE:  check pmemd.pme.gamd3.dif
/home/samanta/build/amber20/test/gamd/dhfr_pme
24c24
< set default iED = iE
> --------------------------------------------------------------------------------
25c25
< set default iEP = iE
>    1.  RESOURCE   USE:
27c27
<    1.  RESOURCE   USE:
>  getting new box info from bottom of inpcrd
28c28
< --------------------------------------------------------------------------------
>  NATOM  =   22930 NTYPES =      17 NBONH =   21651 MBONA  =    1302
29c29
<  getting new box info from bottom of inpcrd
>  NTHETH =    2789 MTHETA =    1772 NPHIH =    5026 MPHIA  =    3140
30c30
<  NATOM  =   22930 NTYPES =      17 NBONH =   21651 MBONA  =    1302
>  NHPARM =       0 NPARM  =       0 NNB   =   41018 NRES   =    6980
31c31
<  NTHETH =    2789 MTHETA =    1772 NPHIH =    5026 MPHIA  =    3140
>  NBONA  =    1302 NTHETA =    1772 NPHIA =    3140 NUMBND =      45
32c32
<  NHPARM =       0 NPARM  =       0 NNB   =   41018 NRES   =    6980
>  NUMANG =      91 NPTRA  =      33 NATYP =      32 NPHB   =       1
33c33
<  NBONA  =    1302 NTHETA =    1772 NPHIA =    3140 NUMBND =      45
>  IFBOX  =       1 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
34c34
<  NUMANG =      91 NPTRA  =      33 NATYP =      32 NPHB   =       1
>  NCOPY  =       0
35c35
<  IFBOX  =       1 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
>      BOX TYPE: RECTILINEAR
36c36
<  NCOPY  =       0
> --------------------------------------------------------------------------------
37c37
<      BOX TYPE: RECTILINEAR
>    2.  CONTROL  DATA  FOR  THE  RUN
39c39
<    2.  CONTROL  DATA  FOR  THE  RUN
> General flags:
40c40
< --------------------------------------------------------------------------------
>      imin    =       0, nmropt  =       0
41c41
< General flags:
> Nature and format of input:
42c42
<      imin    =       0, nmropt  =       0
>      ntx     =       5, irest   =       1, ntrx    =       1
43c43
< Nature and format of input:
> Nature and format of output:
44c44
<      ntx     =       5, irest   =       1, ntrx    =       1
>      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
45c45
< Nature and format of output:
>      iwrap   =       1, ntwx    =       1, ntwv    =       0, ntwe    =       0
46c46
<      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
>      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
47c47
<      iwrap   =       1, ntwx    =       1, ntwv    =       0, ntwe    =       0
> Potential function:
48c48
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
>      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
49c49
< Potential function:
>      ipol    =       0, gbsa    =       0, iesp    =       0
50c50
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
>      dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000
51c51
<      ipol    =       0, gbsa    =       0, iesp    =       0
> Frozen or restrained atoms:
52c52
<      dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000
>      ibelly  =       0, ntr     =       0
53c53
< Frozen or restrained atoms:
> Molecular dynamics:
54c54
<      ibelly  =       0, ntr     =       0
>      nstlim  =        25, nscm    =      1000, nrespa  =         1
55c55
< Molecular dynamics:
>      t       =   0., dt      =   0.00200, vlimit  =  20.00000
56c56
<      nstlim  =        25, nscm    =      1000, nrespa  =         1
> SHAKE:
57c57
<      t       =   0., dt      =   0.00200, vlimit  =  20.00000
>      ntc     =       2, jfastw  =       0
58c58
< SHAKE:
>      tol     =   0.00100
59c59
<      ntc     =       2, jfastw  =       0
> Ewald parameters:
60c60
<      tol     =   0.00100
>      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
61c61
< Ewald parameters:
>      vdwmeth =       1, eedmeth =       1, netfrc  =       1
62c62
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
>      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
63c63
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
>      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
64c64
<      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
>      NFFT1 =   96       NFFT2 =   96       NFFT3 =   96
65c65
<      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
>      Cutoff=    8.000   Tol   =0.100E-2
66c66
<      NFFT1 =   96       NFFT2 =   96       NFFT3 =   96
>      Ewald Coefficient =  0.23441
67c67
<      Cutoff=    8.000   Tol   =0.100E-2
>      Interpolation order =    4
68c68
<      Ewald Coefficient =  0.23441
> --------------------------------------------------------------------------------
69c69
<      Interpolation order =    4
>    3.  ATOMIC COORDINATES AND VELOCITIES
71c71
<    3.  ATOMIC COORDINATES AND VELOCITIES
>  begin time read from input coords =   510.050 ps
72c72
< --------------------------------------------------------------------------------
>  Number of triangulated 3-point waters found:     6810
73c73
<  begin time read from input coords =   510.050 ps
>      Sum of charges from parm topology file =  -0.00000006
74c74
<  Number of triangulated 3-point waters found:     6810
>      Forcing neutrality...
75c75
<      Sum of charges from parm topology file =  -0.00000006
> --------------------------------------------------------------------------------
76c76
<      Forcing neutrality...
>    4.  RESULTS
78c78
<    4.  RESULTS
>  ---------------------------------------------------
79c79
< --------------------------------------------------------------------------------
>  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
80c80
<  ---------------------------------------------------
>  using   5000.0 points per unit in tabled values
81c81
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
>  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
82c82
<  using   5000.0 points per unit in tabled values
>  ---------------------------------------------------
83c83
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
>  | GaMD: Run initial conventional MD with no boost; igamd =          0
84c84
<  ---------------------------------------------------
>  NSTEP =        1   TIME(PS) =     510.052  TEMP(K) =   301.97  PRESS =     0.
85c85
<  NSTEP =        1   TIME(PS) =     510.052  TEMP(K) =   301.97  PRESS =     0.
>  Etot   =    -57737.0963  EKtot   =     14142.2969  EPtot      =    -71879.3932
86c86
<  Etot   =    -57737.0963  EKtot   =     14142.2969  EPtot      =    -71879.3932
>  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
87c87
<  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
>  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3892
88c88
<  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3892
>  EELEC  =    -89898.6751  EHBOND  =         0.  RESTRAINT  =         0.
89c89
<  EELEC  =    -89898.6751  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1761E-2
90c90
<  Ewald error estimate:   0.1761E-2
>  ------------------------------------------------------------------------------
91c91
<  ------------------------------------------------------------------------------
>  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =   306.15  PRESS =     0.
92c92
<  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =   306.15  PRESS =     0.
>  Etot   =    -57748.6561  EKtot   =     14338.4419  EPtot      =    -72087.0979
93c93
<  Etot   =    -57748.6561  EKtot   =     14338.4419  EPtot      =    -72087.0979
>  BOND   =       433.4473  ANGLE   =      1224.9235  DIHED      =       965.3953
94c94
<  BOND   =       433.4473  ANGLE   =      1224.9235  DIHED      =       965.3953
>  1-4 NB =       546.5828  1-4 EEL =      6655.5850  VDWAALS    =      8101.4298
95c95
<  1-4 NB =       546.5828  1-4 EEL =      6655.5850  VDWAALS    =      8101.4298
>  EELEC  =    -90014.4617  EHBOND  =         0.  RESTRAINT  =         0.
96c96
<  EELEC  =    -90014.4617  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1990E-2
97c97
<  Ewald error estimate:   0.1990E-2
>  ------------------------------------------------------------------------------
98c98
<  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =   306.68  PRESS =     0.
99c99
<  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =   306.68  PRESS =     0.
>  Etot   =    -57747.3357  EKtot   =     14363.1877  EPtot      =    -72110.5234
100c100
<  Etot   =    -57747.3357  EKtot   =     14363.1877  EPtot      =    -72110.5234
>  BOND   =       462.8236  ANGLE   =      1252.4846  DIHED      =       969.8468
101c101
<  BOND   =       462.8236  ANGLE   =      1252.4846  DIHED      =       969.8468
>  1-4 NB =       548.9728  1-4 EEL =      6642.0865  VDWAALS    =      8098.8393
102c102
<  1-4 NB =       548.9728  1-4 EEL =      6642.0865  VDWAALS    =      8098.8393
>  EELEC  =    -90085.5770  EHBOND  =         0.  RESTRAINT  =         0.
103c103
<  EELEC  =    -90085.5770  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.2223E-2
104c104
<  Ewald error estimate:   0.2223E-2
>  ------------------------------------------------------------------------------
105c105
<  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =   304.44  PRESS =     0.
106c106
<  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =   304.44  PRESS =     0.
>  Etot   =    -57763.9372  EKtot   =     14258.0186  EPtot      =    -72021.9558
107c107
<  Etot   =    -57763.9372  EKtot   =     14258.0186  EPtot      =    -72021.9558
>  BOND   =       509.4367  ANGLE   =      1327.9241  DIHED      =       978.8234
108c108
<  BOND   =       509.4367  ANGLE   =      1327.9241  DIHED      =       978.8234
>  1-4 NB =       551.0142  1-4 EEL =      6627.9651  VDWAALS    =      8101.1485
109c109
<  1-4 NB =       551.0142  1-4 EEL =      6627.9651  VDWAALS    =      8101.1485
>  EELEC  =    -90118.2678  EHBOND  =         0.  RESTRAINT  =         0.
110c110
<  EELEC  =    -90118.2678  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.4697E-2
111c111
<  Ewald error estimate:   0.4697E-2
>  ------------------------------------------------------------------------------
112c112
<  ------------------------------------------------------------------------------
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   302.16  PRESS =     0.
113c113
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   302.16  PRESS =     0.
>  Etot   =    -57778.4332  EKtot   =     14151.6344  EPtot      =    -71930.0676
114c114
<  Etot   =    -57778.4332  EKtot   =     14151.6344  EPtot      =    -71930.0676
>  BOND   =       525.2904  ANGLE   =      1370.1271  DIHED      =       987.1516
115c115
<  BOND   =       525.2904  ANGLE   =      1370.1271  DIHED      =       987.1516
>  1-4 NB =       550.1470  1-4 EEL =      6615.2337  VDWAALS    =      8106.4122
116c116
<  1-4 NB =       550.1470  1-4 EEL =      6615.2337  VDWAALS    =      8106.4122
>  EELEC  =    -90084.4295  EHBOND  =         0.  RESTRAINT  =         0.
117c117
<  EELEC  =    -90084.4295  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.6643E-2
118c118
<  Ewald error estimate:   0.6643E-2
>  ------------------------------------------------------------------------------
119c119
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
120c120
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   304.28  PRESS =     0.
121c121
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   304.28  PRESS =     0.
>  Etot   =    -57755.0917  EKtot   =     14250.7159  EPtot      =    -72005.8076
122c122
<  Etot   =    -57755.0917  EKtot   =     14250.7159  EPtot      =    -72005.8076
>  BOND   =       476.6334  ANGLE   =      1290.4986  DIHED      =       973.9142
123c123
<  BOND   =       476.6334  ANGLE   =      1290.4986  DIHED      =       973.9142
>  1-4 NB =       548.5322  1-4 EEL =      6641.4525  VDWAALS    =      8103.4438
124c124
<  1-4 NB =       548.5322  1-4 EEL =      6641.4525  VDWAALS    =      8103.4438
>  EELEC  =    -90040.2822  EHBOND  =         0.  RESTRAINT  =         0.
125c125
<  EELEC  =    -90040.2822  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.3463E-2
126c126
<  Ewald error estimate:   0.3463E-2
>  ------------------------------------------------------------------------------
127c127
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
128c128
<       R M S  F L U C T U A T I O N S
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =     1.96  PRESS =     0.
129c129
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =     1.96  PRESS =     0.
>  Etot   =        14.4809  EKtot   =        91.6198  EPtot      =        88.9398
130c130
<  Etot   =        14.4809  EKtot   =        91.6198  EPtot      =        88.9398
>  BOND   =        34.9223  ANGLE   =        52.2835  DIHED      =         7.9920
131c131
<  BOND   =        34.9223  ANGLE   =        52.2835  DIHED      =         7.9920
>  1-4 NB =         1.9728  1-4 EEL =        18.3926  VDWAALS    =         3.8649
132c132
<  1-4 NB =         1.9728  1-4 EEL =        18.3926  VDWAALS    =         3.8649
>  EELEC  =        78.4878  EHBOND  =         0.  RESTRAINT  =         0.
133c133
<  EELEC  =        78.4878  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.1910E-2
134c134
<  Ewald error estimate:   0.1910E-2
>  ------------------------------------------------------------------------------
135c135
<  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   301.30  PRESS =     0.
136c136
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =          5   -71930.0676   -71930.0676   -72005.8076       88.9398
>  Etot   =    -57783.0063  EKtot   =     14111.3023  EPtot      =    -71894.3086
137c137
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =          5      987.1516      987.1516      973.9142        7.9920
>  BOND   =       504.7567  ANGLE   =      1340.5477  DIHED      =       990.8755
138c138
<  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   301.30  PRESS =     0.
>  1-4 NB =       546.0329  1-4 EEL =      6605.1093  VDWAALS    =      8114.4661
139c139
<  Etot   =    -57783.0063  EKtot   =     14111.3023  EPtot      =    -71894.3086
>  EELEC  =    -89996.0967  EHBOND  =         0.  RESTRAINT  =         0.
140c140
<  BOND   =       504.7567  ANGLE   =      1340.5477  DIHED      =       990.8755
>  Ewald error estimate:   0.7075E-2
141c141
<  1-4 NB =       546.0329  1-4 EEL =      6605.1093  VDWAALS    =      8114.4661
>  ------------------------------------------------------------------------------
142c142
<  EELEC  =    -89996.0967  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   300.90  PRESS =     0.
143c143
<  Ewald error estimate:   0.7075E-2
>  Etot   =    -57767.1094  EKtot   =     14092.5511  EPtot      =    -71859.6605
144c144
<  ------------------------------------------------------------------------------
>  BOND   =       485.7625  ANGLE   =      1281.8105  DIHED      =       989.3862
145c145
<  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   300.90  PRESS =     0.
>  1-4 NB =       540.9578  1-4 EEL =      6598.1409  VDWAALS    =      8126.2973
146c146
<  Etot   =    -57767.1094  EKtot   =     14092.5511  EPtot      =    -71859.6605
>  EELEC  =    -89882.0156  EHBOND  =         0.  RESTRAINT  =         0.
147c147
<  BOND   =       485.7625  ANGLE   =      1281.8105  DIHED      =       989.3862
>  Ewald error estimate:   0.5638E-2
148c148
<  1-4 NB =       540.9578  1-4 EEL =      6598.1409  VDWAALS    =      8126.2973
>  ------------------------------------------------------------------------------
149c149
<  EELEC  =    -89882.0156  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   299.63  PRESS =     0.
150c150
<  Ewald error estimate:   0.5638E-2
>  Etot   =    -57754.6101  EKtot   =     14032.9013  EPtot      =    -71787.5115
151c151
<  ------------------------------------------------------------------------------
>  BOND   =       493.8268  ANGLE   =      1261.3769  DIHED      =       985.0755
152c152
<  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   299.63  PRESS =     0.
>  1-4 NB =       537.5001  1-4 EEL =      6594.7320  VDWAALS    =      8143.0704
153c153
<  Etot   =    -57754.6101  EKtot   =     14032.9013  EPtot      =    -71787.5115
>  EELEC  =    -89803.0933  EHBOND  =         0.  RESTRAINT  =         0.
154c154
<  BOND   =       493.8268  ANGLE   =      1261.3769  DIHED      =       985.0755
>  Ewald error estimate:   0.5024E-2
155c155
<  1-4 NB =       537.5001  1-4 EEL =      6594.7320  VDWAALS    =      8143.0704
>  ------------------------------------------------------------------------------
156c156
<  EELEC  =    -89803.0933  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   297.84  PRESS =     0.
157c157
<  Ewald error estimate:   0.5024E-2
>  Etot   =    -57743.1507  EKtot   =     13949.2240  EPtot      =    -71692.3748
158c158
<  ------------------------------------------------------------------------------
>  BOND   =       508.4199  ANGLE   =      1294.6375  DIHED      =       981.3456
159c159
<  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   297.84  PRESS =     0.
>  1-4 NB =       536.1763  1-4 EEL =      6595.5389  VDWAALS    =      8164.3075
160c160
<  Etot   =    -57743.1507  EKtot   =     13949.2240  EPtot      =    -71692.3748
>  EELEC  =    -89772.8005  EHBOND  =         0.  RESTRAINT  =         0.
161c161
<  BOND   =       508.4199  ANGLE   =      1294.6375  DIHED      =       981.3456
>  Ewald error estimate:   0.4810E-2
162c162
<  1-4 NB =       536.1763  1-4 EEL =      6595.5389  VDWAALS    =      8164.3075
>  ------------------------------------------------------------------------------
163c163
<  EELEC  =    -89772.8005  EHBOND  =         0.  RESTRAINT  =         0.
>  | GaMD: Apply boost potential after finishing conventional MD; igamd =          3
164c164
<  Ewald error estimate:   0.4810E-2
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   297.01  PRESS =     0.
165c165
<  ------------------------------------------------------------------------------
>  Etot   =    -57742.5806  EKtot   =     13910.0870  EPtot      =    -71652.6676
166c166
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   297.01  PRESS =     0.
>  BOND   =       498.0074  ANGLE   =      1338.7840  DIHED      =       980.6964
167c167
<  Etot   =    -57742.5806  EKtot   =     13910.0870  EPtot      =    -71652.6676
>  1-4 NB =       535.8200  1-4 EEL =      6600.6553  VDWAALS    =      8187.6622
168c168
<  BOND   =       498.0074  ANGLE   =      1338.7840  DIHED      =       980.6964
>  EELEC  =    -89794.2928  EHBOND  =         0.  RESTRAINT  =         0.
169c169
<  1-4 NB =       535.8200  1-4 EEL =      6600.6553  VDWAALS    =      8187.6622
>  EGAMD_BOOST  =         0.
170c170
<  EELEC  =    -89794.2928  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.5210E-2
171c171
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
172c172
<  Ewald error estimate:   0.5210E-2
>       A V E R A G E S   O V E R       5 S T E P S
173c173
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   299.34  PRESS =     0.
174c174
<       A V E R A G E S   O V E R       5 S T E P S
>  Etot   =    -57758.0914  EKtot   =     14019.2132  EPtot      =    -71777.3046
175c175
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   299.34  PRESS =     0.
>  BOND   =       498.1547  ANGLE   =      1303.4313  DIHED      =       985.4758
176c176
<  Etot   =    -57758.0914  EKtot   =     14019.2132  EPtot      =    -71777.3046
>  1-4 NB =       539.2974  1-4 EEL =      6598.8353  VDWAALS    =      8147.1607
177c177
<  BOND   =       498.1547  ANGLE   =      1303.4313  DIHED      =       985.4758
>  EELEC  =    -89849.6598  EHBOND  =         0.  RESTRAINT  =         0.
178c178
<  1-4 NB =       539.2974  1-4 EEL =      6598.8353  VDWAALS    =      8147.1607
>  EGAMD_BOOST  =         0.
179c179
<  EELEC  =    -89849.6598  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.5551E-2
180c180
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
181c181
<  Ewald error estimate:   0.5551E-2
>       R M S  F L U C T U A T I O N S
182c182
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =     1.68  PRESS =     0.
183c183
<       R M S  F L U C T U A T I O N S
>  Etot   =        15.3493  EKtot   =        78.5534  EPtot      =        93.0850
184c184
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =     1.68  PRESS =     0.
>  BOND   =         8.0160  ANGLE   =        31.4350  DIHED      =         4.1112
185c185
<  Etot   =        15.3493  EKtot   =        78.5534  EPtot      =        93.0850
>  1-4 NB =         3.8259  1-4 EEL =         3.7646  VDWAALS    =        26.2881
186c186
<  BOND   =         8.0160  ANGLE   =        31.4350  DIHED      =         4.1112
>  EELEC  =        82.0146  EHBOND  =         0.  RESTRAINT  =         0.
187c187
<  1-4 NB =         3.8259  1-4 EEL =         3.7646  VDWAALS    =        26.2881
>  EGAMD_BOOST  =         0.
188c188
<  EELEC  =        82.0146  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.8090E-3
189c189
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
190c190
<  Ewald error estimate:   0.8090E-3
>  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10   -71652.6676   -71894.3086   -71777.3046       93.0850
191c191
<  ------------------------------------------------------------------------------
>  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      990.8755      980.6964      985.4758        4.1112
192c192
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10   -71652.6676   -71930.0676   -71777.3046       93.0850
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         10   -71652.6676   -71894.3086   -71777.3046       93.0850        0.1250        0.0005   -71652.6676
193c193
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      990.8755      980.6964      985.4758        4.1112
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         10      990.8755      980.6964      985.4758        4.1112        1.0000        0.0982      990.8755
199c199
<  GAMD   =         2.8472
>  EGAMD_BOOST  =         2.8472
207c207
<  GAMD   =         0.9515
>  EGAMD_BOOST  =         0.9515
215c215
<  GAMD   =         0.2364
>  EGAMD_BOOST  =         0.2364
223c223
<  GAMD   =         0.
>  EGAMD_BOOST  =         0.
231c231
<  GAMD   =         0.
>  EGAMD_BOOST  =         0.
240c240
<  GAMD   =         0.8070
>  EGAMD_BOOST  =         0.8070
249c249
<  GAMD   =         1.0781
>  EGAMD_BOOST  =         1.0781
253c253
<  Etot   =    -57729.5030  EKtot   =     13919.1942  EPtot      =    -71648.6972
>  Etot   =    -57730.8777  EKtot   =     13919.6597  EPtot      =    -71650.5374
257c257
<  GAMD   =         1.8402
>  EGAMD_BOOST  =         0.
260c260
<  NSTEP =       17   TIME(PS) =     510.084  TEMP(K) =   295.65  PRESS =     0.
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         16   -71650.5374   -71894.3086   -71777.3046       93.0850        0.1240        0.0005   -71650.5374
261c261
<  Etot   =    -57736.6461  EKtot   =     13846.4869  EPtot      =    -71583.1330
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         16     1027.2154      980.6964      985.4758        4.1112        1.0000        0.0215     1027.2154
262c262
<  BOND   =       476.9509  ANGLE   =      1293.8633  DIHED      =      1023.9095
>  NSTEP =       17   TIME(PS) =     510.084  TEMP(K) =   297.55  PRESS =     0.
263c263
<  1-4 NB =       532.7874  1-4 EEL =      6636.9654  VDWAALS    =      8276.9712
>  Etot   =    -57738.9490  EKtot   =     13935.3799  EPtot      =    -71674.3289
264c264
<  EELEC  =    -89825.7368  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       465.4517  ANGLE   =      1267.0281  DIHED      =      1017.8749
265c265
<  GAMD   =         1.1561
>  1-4 NB =       531.5711  1-4 EEL =      6636.8029  VDWAALS    =      8270.8604
266c266
<  Ewald error estimate:   0.7207E-2
>  EELEC  =    -89865.0014  EHBOND  =         0.  RESTRAINT  =         0.
267c267
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         1.0834
268c268
<  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   294.67  PRESS =     0.
>  Ewald error estimate:   0.6903E-2
269c269
<  Etot   =    -57720.2886  EKtot   =     13800.4529  EPtot      =    -71520.7415
>  ------------------------------------------------------------------------------
270c270
<  BOND   =       492.1168  ANGLE   =      1280.3586  DIHED      =      1027.0907
>  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   297.18  PRESS =     0.
271c271
<  1-4 NB =       529.8821  1-4 EEL =      6632.3094  VDWAALS    =      8282.5692
>  Etot   =    -57722.6686  EKtot   =     13918.2376  EPtot      =    -71640.9063
272c272
<  EELEC  =    -89765.6828  EHBOND  =         0.  RESTRAINT  =         0.
>  BOND   =       483.8983  ANGLE   =      1255.8365  DIHED      =      1017.8023
273c273
<  GAMD   =         0.6146
>  1-4 NB =       528.5391  1-4 EEL =      6632.0654  VDWAALS    =      8272.4083
274c274
<  Ewald error estimate:   0.6082E-2
>  EELEC  =    -89832.4086  EHBOND  =         0.  RESTRAINT  =         0.
275c275
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.9524
276c276
<  NSTEP =       19   TIME(PS) =     510.088  TEMP(K) =   294.83  PRESS =     0.
>  Ewald error estimate:   0.5821E-2
277c277
<  Etot   =    -57709.5036  EKtot   =     13808.0710  EPtot      =    -71517.5746
>  ------------------------------------------------------------------------------
278c278
<  BOND   =       496.9639  ANGLE   =      1251.1981  DIHED      =      1034.1879
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         18   -71640.9063   -71894.3086   -71777.3046       93.0850        0.1197        0.0005   -71640.9063
279c279
<  1-4 NB =       525.7896  1-4 EEL =      6628.0259  VDWAALS    =      8285.6633
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         18     1027.2154      980.6964      985.4758        4.1112        1.0000        0.0215     1027.2154
280c280
<  EELEC  =    -89739.4213  EHBOND  =         0.  RESTRAINT  =         0.
>  NSTEP =       19   TIME(PS) =     510.088  TEMP(K) =   296.95  PRESS =     0.
281c281
<  GAMD   =         0.0180
>  Etot   =    -57712.3483  EKtot   =     13907.3998  EPtot      =    -71619.7481
282c282
<  Ewald error estimate:   0.5160E-2
>  BOND   =       499.3128  ANGLE   =      1249.5637  DIHED      =      1026.2347
283c283
<  ------------------------------------------------------------------------------
>  1-4 NB =       525.1443  1-4 EEL =      6627.8490  VDWAALS    =      8272.8346
284c284
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   295.75  PRESS =     0.
>  EELEC  =    -89820.6975  EHBOND  =         0.  RESTRAINT  =         0.
285c285
<  Etot   =    -57702.2227  EKtot   =     13851.1927  EPtot      =    -71553.4154
>  EGAMD_BOOST  =         0.0103
286c286
<  BOND   =       479.5674  ANGLE   =      1237.4667  DIHED      =      1038.3932
>  Ewald error estimate:   0.5174E-2
287c287
<  1-4 NB =       522.4537  1-4 EEL =      6626.1424  VDWAALS    =      8288.8666
>  ------------------------------------------------------------------------------
288c288
<  EELEC  =    -89747.1587  EHBOND  =         0.  RESTRAINT  =         0.
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         19   -71619.7481   -71894.3086   -71777.3046       93.0850        0.1123        0.0004   -71619.7481
289c289
<  GAMD   =         0.8534
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         19     1027.2154      980.6964      985.4758        4.1112        1.0000        0.0215     1027.2154
290c290
<  Ewald error estimate:   0.4388E-2
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   297.28  PRESS =     0.
291c291
<  ------------------------------------------------------------------------------
>  Etot   =    -57700.9441  EKtot   =     13923.0003  EPtot      =    -71623.9444
292c292
<       A V E R A G E S   O V E R       5 S T E P S
>  BOND   =       486.5823  ANGLE   =      1253.9349  DIHED      =      1033.5961
293c293
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   295.62  PRESS =     0.
>  1-4 NB =       522.5329  1-4 EEL =      6626.2310  VDWAALS    =      8274.1673
294c294
<  Etot   =    -57719.6328  EKtot   =     13845.0795  EPtot      =    -71564.7124
>  EELEC  =    -89820.9925  EHBOND  =         0.  RESTRAINT  =         0.
295c295
<  BOND   =       484.7087  ANGLE   =      1269.4981  DIHED      =      1030.1593
>  EGAMD_BOOST  =         0.0036
296c296
<  1-4 NB =       528.8571  1-4 EEL =      6632.6175  VDWAALS    =      8280.0726
>  Ewald error estimate:   0.4199E-2
297c297
<  EELEC  =    -89791.5222  EHBOND  =         0.  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
298c298
<  GAMD   =         0.8965
>       A V E R A G E S   O V E R       5 S T E P S
299c299
<  Ewald error estimate:   0.5780E-2
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   297.23  PRESS =     0.
300c300
<  ------------------------------------------------------------------------------
>  Etot   =    -57721.1575  EKtot   =     13920.7355  EPtot      =    -71641.8930
301c301
<       R M S  F L U C T U A T I O N S
>  BOND   =       482.6379  ANGLE   =      1262.1934  DIHED      =      1024.5447
302c302
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =     0.90  PRESS =     0.
>  1-4 NB =       528.2320  1-4 EEL =      6632.5186  VDWAALS    =      8271.3127
303c303
<  Etot   =        12.5938  EKtot   =        42.1746  EPtot      =        48.3235
>  EELEC  =    -89843.7422  EHBOND  =         0.  RESTRAINT  =         0.
304c304
<  BOND   =         8.2152  ANGLE   =        21.4509  DIHED      =         5.3136
>  EGAMD_BOOST  =         0.4099
305c305
<  1-4 NB =         4.1785  1-4 EEL =         5.1262  VDWAALS    =         7.9288
>  Ewald error estimate:   0.5631E-2
306c306
<  EELEC  =        53.4426  EHBOND  =         0.  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
307c307
<  GAMD   =         0.6019
>       R M S  F L U C T U A T I O N S
308c308
<  Ewald error estimate:   0.9517E-3
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =     0.19  PRESS =     0.
309c309
<  ------------------------------------------------------------------------------
>  Etot   =        13.4126  EKtot   =         8.9981  EPtot      =        19.6994
310c310
<  NSTEP =       21   TIME(PS) =     510.092  TEMP(K) =   295.56  PRESS =     0.
>  BOND   =        11.0688  ANGLE   =        12.5995  DIHED      =         6.0310
311c311
<  Etot   =    -57705.0628  EKtot   =     13842.4409  EPtot      =    -71547.5037
>  1-4 NB =         3.9920  1-4 EEL =         5.1123  VDWAALS    =         2.7229
312c312
<  BOND   =       465.8723  ANGLE   =      1274.1327  DIHED      =      1037.4353
>  EELEC  =        24.1478  EHBOND  =         0.  RESTRAINT  =         0.
313c313
<  1-4 NB =       521.4331  1-4 EEL =      6627.3106  VDWAALS    =      8294.7625
>  EGAMD_BOOST  =         0.4981
314c314
<  EELEC  =    -89769.6306  EHBOND  =         0.  RESTRAINT  =         0.
>  Ewald error estimate:   0.9056E-3
315c315
<  GAMD   =         1.1805
>  ------------------------------------------------------------------------------
316c316
<  Ewald error estimate:   0.4921E-2
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         20   -71619.7481   -71894.3086   -71641.8930       19.6994        1.0000        0.0036   -71619.7481
317c317
<  ------------------------------------------------------------------------------
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         20     1033.5961      980.6964     1024.5447        6.0310        1.0000        0.0189     1033.5961
318c318
<  NSTEP =       22   TIME(PS) =     510.094  TEMP(K) =   293.70  PRESS =     0.
>  NSTEP =       21   TIME(PS) =     510.092  TEMP(K) =   297.72  PRESS =     0.
319c319
<  Etot   =    -57692.4839  EKtot   =     13755.1838  EPtot      =    -71447.6676
>  Etot   =    -57706.6629  EKtot   =     13943.3135  EPtot      =    -71649.9765
320c320
<  BOND   =       474.7766  ANGLE   =      1345.4228  DIHED      =      1031.7895
>  BOND   =       462.6102  ANGLE   =      1275.5276  DIHED      =      1034.5508
321c321
<  1-4 NB =       522.6485  1-4 EEL =      6631.3820  VDWAALS    =      8303.7364
>  1-4 NB =       521.2351  1-4 EEL =      6627.9836  VDWAALS    =      8275.6340
322c322
<  EELEC  =    -89757.8014  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89849.3948  EHBOND  =         0.  RESTRAINT  =         0.
323c323
<  GAMD   =         0.3779
>  EGAMD_BOOST  =         1.8771
326c326
<  NSTEP =       23   TIME(PS) =     510.096  TEMP(K) =   293.02  PRESS =     0.
>  NSTEP =       22   TIME(PS) =     510.094  TEMP(K) =   295.32  PRESS =     0.
327c327
<  Etot   =    -57686.8636  EKtot   =     13723.1311  EPtot      =    -71409.9947
>  Etot   =    -57688.8854  EKtot   =     13830.9849  EPtot      =    -71519.8703
328c328
<  BOND   =       481.9937  ANGLE   =      1367.5454  DIHED      =      1023.6894
>  BOND   =       473.4457  ANGLE   =      1342.4089  DIHED      =      1031.4137
329c329
<  1-4 NB =       524.0692  1-4 EEL =      6638.1155  VDWAALS    =      8310.1428
>  1-4 NB =       522.5563  1-4 EEL =      6632.3508  VDWAALS    =      8283.8572
330c330
<  EELEC  =    -89757.4243  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89805.9479  EHBOND  =         0.  RESTRAINT  =         0.
331c331
<  GAMD   =         1.8736
>  EGAMD_BOOST  =         0.0450
334c334
<  NSTEP =       24   TIME(PS) =     510.098  TEMP(K) =   294.06  PRESS =     0.
>  NSTEP =       23   TIME(PS) =     510.096  TEMP(K) =   293.80  PRESS =     0.
335c335
<  Etot   =    -57670.7792  EKtot   =     13771.8289  EPtot      =    -71442.6081
>  Etot   =    -57683.5905  EKtot   =     13760.0214  EPtot      =    -71443.6120
336c336
<  BOND   =       474.4690  ANGLE   =      1320.8701  DIHED      =      1020.4305
>  BOND   =       488.1673  ANGLE   =      1365.0326  DIHED      =      1022.9120
337c337
<  1-4 NB =       525.0669  1-4 EEL =      6646.3389  VDWAALS    =      8313.7710
>  1-4 NB =       524.1502  1-4 EEL =      6639.2382  VDWAALS    =      8290.6092
338c338
<  EELEC  =    -89746.3508  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89774.8003  EHBOND  =         0.  RESTRAINT  =         0.
339c339
<  GAMD   =         2.7962
>  EGAMD_BOOST  =         1.0789
342c342
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   295.73  PRESS =     0.
>  NSTEP =       24   TIME(PS) =     510.098  TEMP(K) =   294.13  PRESS =     0.
343c343
<  Etot   =    -57669.7639  EKtot   =     13850.3518  EPtot      =    -71520.1157
>  Etot   =    -57664.2174  EKtot   =     13775.4093  EPtot      =    -71439.6266
344c344
<  BOND   =       458.6647  ANGLE   =      1251.8023  DIHED      =      1025.2135
>  BOND   =       483.2612  ANGLE   =      1321.8856  DIHED      =      1017.7931
345c345
<  1-4 NB =       526.1297  1-4 EEL =      6654.3059  VDWAALS    =      8314.2872
>  1-4 NB =       525.2985  1-4 EEL =      6647.4856  VDWAALS    =      8295.3577
346c346
<  EELEC  =    -89752.0322  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89733.0689  EHBOND  =         0.  RESTRAINT  =         0.
347c347
<  GAMD   =         1.5132
>  EGAMD_BOOST  =         2.3605
350c350
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   295.51  PRESS =     0.
351c351
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   294.41  PRESS =     0.
>  Etot   =    -57673.5694  EKtot   =     13839.8679  EPtot      =    -71513.4373
352c352
<  Etot   =    -57684.9907  EKtot   =     13788.5873  EPtot      =    -71473.5780
>  BOND   =       460.7859  ANGLE   =      1254.2749  DIHED      =      1021.1496
353c353
<  BOND   =       471.1553  ANGLE   =      1311.9547  DIHED      =      1027.7117
>  1-4 NB =       526.3686  1-4 EEL =      6655.4082  VDWAALS    =      8297.5273
354c354
<  1-4 NB =       523.8695  1-4 EEL =      6639.4906  VDWAALS    =      8307.3400
>  EELEC  =    -89730.4160  EHBOND  =         0.  RESTRAINT  =         0.
355c355
<  EELEC  =    -89756.6479  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         1.4642
356c356
<  GAMD   =         1.5483
>  Ewald error estimate:   0.2912E-2
357c357
<  Ewald error estimate:   0.3827E-2
>  ------------------------------------------------------------------------------
358c358
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
359c359
<       R M S  F L U C T U A T I O N S
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   295.30  PRESS =     0.
360c360
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     1.06  PRESS =     0.
>  Etot   =    -57683.3851  EKtot   =     13829.9194  EPtot      =    -71513.3045
361c361
<  Etot   =        13.3893  EKtot   =        49.7920  EPtot      =        51.5831
>  BOND   =       473.6541  ANGLE   =      1311.8259  DIHED      =      1025.5638
362c362
<  BOND   =         8.0684  ANGLE   =        43.2175  DIHED      =         6.1092
>  1-4 NB =       523.9218  1-4 EEL =      6640.4933  VDWAALS    =      8288.5971
363c363
<  1-4 NB =         1.6739  1-4 EEL =         9.8223  VDWAALS    =         7.3302
>  EELEC  =    -89778.7256  EHBOND  =         0.  RESTRAINT  =         0.
364c364
<  EELEC  =         7.7178  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         1.3651
365c365
<  GAMD   =         0.7962
>  Ewald error estimate:   0.3782E-2
366c366
<  Ewald error estimate:   0.1023E-2
>  ------------------------------------------------------------------------------
367c367
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
368c368
<       A V E R A G E S   O V E R      25 S T E P S
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     1.38  PRESS =     0.
369c369
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   298.24  PRESS =     0.
>  Etot   =        14.3938  EKtot   =        64.5220  EPtot      =        76.1680
370c370
<  Etot   =    -57728.8073  EKtot   =     13967.8696  EPtot      =    -71696.6770
>  BOND   =        10.8677  ANGLE   =        41.2242  DIHED      =         6.3543
371c371
<  BOND   =       484.3469  ANGLE   =      1299.7828  DIHED      =      1007.0717
>  1-4 NB =         1.8449  1-4 EEL =         9.9571  VDWAALS    =         8.0001
372c372
<  1-4 NB =       534.8766  1-4 EEL =      6627.6340  VDWAALS    =      8214.5057
>  EELEC  =        45.0976  EHBOND  =         0.  RESTRAINT  =         0.
373c373
<  EELEC  =    -89865.5451  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.7858
374c374
<  GAMD   =         0.6504
>  Ewald error estimate:   0.9196E-3
375c375
<  Ewald error estimate:   0.4721E-2
>  ------------------------------------------------------------------------------
376c376
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R      25 S T E P S
377c377
<       R M S  F L U C T U A T I O N S
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =   298.74  PRESS =     0.
378c378
<  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     3.70  PRESS =     0.
>  Etot   =    -57728.7912  EKtot   =     13991.2673  EPtot      =    -71720.0584
379c379
<  Etot   =        29.6221  EKtot   =       173.5020  EPtot      =       196.5195
>  BOND   =       484.4325  ANGLE   =      1298.2961  DIHED      =      1005.5192
380c380
<  BOND   =        21.6886  ANGLE   =        40.2511  DIHED      =        25.3305
>  1-4 NB =       534.7620  1-4 EEL =      6627.8148  VDWAALS    =      8209.0051
381c381
<  1-4 NB =         8.9879  1-4 EEL =        18.8829  VDWAALS    =        79.1328
>  EELEC  =    -89880.4046  EHBOND  =         0.  RESTRAINT  =         0.
382c382
<  EELEC  =       114.7340  EHBOND  =         0.  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.5164
383c383
<  GAMD   =         0.8827
>  Ewald error estimate:   0.4683E-2
384c384
<  Ewald error estimate:   0.1495E-2
>  ------------------------------------------------------------------------------
385c385
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
386c386
< --------------------------------------------------------------------------------
>  NSTEP =       25   TIME(PS) =     510.100  TEMP(K) =     3.33  PRESS =     0.
387c387
<    5.  TIMINGS
>  Etot   =        30.1800  EKtot   =       156.0743  EPtot      =       179.4428
388c388
< --------------------------------------------------------------------------------
>  BOND   =        21.9230  ANGLE   =        40.2807  DIHED      =        24.0646
### Maximum absolute error in matching lines = 9,20e+01 at line 322 field 3
### Maximum relative error in matching lines = 5,46e-02 at line 344 field 3
---------------------------------------
possible FAILURE:  check pmemd.gb.gamd1.dif
/home/samanta/build/amber20/test/gamd/rna_gb
18c18
< set default iED = iE
> --------------------------------------------------------------------------------
19c19
< set default iEP = iE
>    1.  RESOURCE   USE:
21c21
<    1.  RESOURCE   USE:
>  NATOM  =     640 NTYPES =      14 NBONH =     220 MBONA  =     468
22c22
< --------------------------------------------------------------------------------
>  NTHETH =     500 MTHETA =     726 NPHIH =     918 MPHIA  =    1226
23c23
<  NATOM  =     640 NTYPES =      14 NBONH =     220 MBONA  =     468
>  NHPARM =       0 NPARM  =       0 NNB   =    3568 NRES   =      20
24c24
<  NTHETH =     500 MTHETA =     726 NPHIH =     918 MPHIA  =    1226
>  NBONA  =     468 NTHETA =     726 NPHIA =    1226 NUMBND =      35
25c25
<  NHPARM =       0 NPARM  =       0 NNB   =    3568 NRES   =      20
>  NUMANG =      72 NPTRA  =      33 NATYP =      24 NPHB   =       0
26c26
<  NBONA  =     468 NTHETA =     726 NPHIA =    1226 NUMBND =      35
>  IFBOX  =       0 NMXRS  =      35 IFCAP =       0 NEXTRA =       0
27c27
<  NUMANG =      72 NPTRA  =      33 NATYP =      24 NPHB   =       0
>  NCOPY  =       0
28c28
<  IFBOX  =       0 NMXRS  =      35 IFCAP =       0 NEXTRA =       0
> --------------------------------------------------------------------------------
29c29
<  NCOPY  =       0
>    2.  CONTROL  DATA  FOR  THE  RUN
31c31
<    2.  CONTROL  DATA  FOR  THE  RUN
> simple RNA example
32c32
< --------------------------------------------------------------------------------
> General flags:
33c33
< simple RNA example
>      imin    =       0, nmropt  =       0
34c34
< General flags:
> Nature and format of input:
35c35
<      imin    =       0, nmropt  =       0
>      ntx     =       5, irest   =       1, ntrx    =       1
36c36
< Nature and format of input:
> Nature and format of output:
37c37
<      ntx     =       5, irest   =       1, ntrx    =       1
>      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
38c38
< Nature and format of output:
>      iwrap   =       0, ntwx    =       1, ntwv    =       0, ntwe    =       0
39c39
<      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
>      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
40c40
<      iwrap   =       0, ntwx    =       1, ntwv    =       0, ntwe    =       0
> Potential function:
41c41
<      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
>      ntf     =       2, ntb     =       0, igb     =       1, nsnb    =      25
42c42
< Potential function:
>      ipol    =       0, gbsa    =       0, iesp    =       0
43c43
<      ntf     =       2, ntb     =       0, igb     =       1, nsnb    =      25
>      dielc   =   1.00000, cut     =9999.00000, intdiel =   1.00000
44c44
<      ipol    =       0, gbsa    =       0, iesp    =       0
>      saltcon =   0.10000, offset  =   0.09000, gbalpha=    1.00000
45c45
<      dielc   =   1.00000, cut     =9999.00000, intdiel =   1.00000
>      gbbeta  =   0., gbgamma =   0., surften =   0.00500
46c46
<      saltcon =   0.10000, offset  =   0.09000, gbalpha=    1.00000
>      rdt     =   0., rgbmax  =  25.00000  extdiel =  78.50000
47c47
<      gbbeta  =   0., gbgamma =   0., surften =   0.00500
>      alpb  =        0
48c48
<      rdt     =   0., rgbmax  =  25.00000  extdiel =  78.50000
> Frozen or restrained atoms:
49c49
<      alpb  =        0
>      ibelly  =       0, ntr     =       0
50c50
< Frozen or restrained atoms:
> Molecular dynamics:
51c51
<      ibelly  =       0, ntr     =       0
>      nstlim  =        25, nscm    =      1000, nrespa  =         1
52c52
< Molecular dynamics:
>      t       =   0., dt      =   0.00100, vlimit  =  20.00000
53c53
<      nstlim  =        25, nscm    =      1000, nrespa  =         1
> SHAKE:
54c54
<      t       =   0., dt      =   0.00100, vlimit  =  20.00000
>      ntc     =       2, jfastw  =       0
55c55
< SHAKE:
>      tol     =   0.
56c56
<      ntc     =       2, jfastw  =       0
> --------------------------------------------------------------------------------
57c57
<      tol     =   0.
>    3.  ATOMIC COORDINATES AND VELOCITIES
59c59
<    3.  ATOMIC COORDINATES AND VELOCITIES
> PDB 5DNB, Dickerson decamer
60c60
< --------------------------------------------------------------------------------
>  begin time read from input coords =   130.000 ps
61c61
< PDB 5DNB, Dickerson decamer
>  Number of triangulated 3-point waters found:        0
62c62
<  begin time read from input coords =   130.000 ps
> --------------------------------------------------------------------------------
63c63
<  Number of triangulated 3-point waters found:        0
>    4.  RESULTS
65c65
<    4.  RESULTS
>  | GaMD: Run initial conventional MD with no boost; igamd =          0
66c66
< --------------------------------------------------------------------------------
>  NSTEP =        1   TIME(PS) =     130.001  TEMP(K) =   307.94  PRESS =     0.
67c67
<  NSTEP =        1   TIME(PS) =     130.001  TEMP(K) =   307.94  PRESS =     0.
>  Etot   =     -3589.6894  EKtot   =       518.3091  EPtot      =     -4107.9985
68c68
<  Etot   =     -3589.6894  EKtot   =       518.3091  EPtot      =     -4107.9985
>  BOND   =       169.8648  ANGLE   =       317.5438  DIHED      =       418.4878
69c69
<  BOND   =       169.8648  ANGLE   =       317.5438  DIHED      =       418.4878
>  1-4 NB =       163.4163  1-4 EEL =     -2297.2470  VDWAALS    =      -356.1385
70c70
<  1-4 NB =       163.4163  1-4 EEL =     -2297.2470  VDWAALS    =      -356.1385
>  EELEC  =      2159.3372  EGB     =     -4683.2630  RESTRAINT  =         0.
71c71
<  EELEC  =      2159.3372  EGB     =     -4683.2630  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
72c72
<  ------------------------------------------------------------------------------
>  NSTEP =        2   TIME(PS) =     130.002  TEMP(K) =   306.35  PRESS =     0.
73c73
<  NSTEP =        2   TIME(PS) =     130.002  TEMP(K) =   306.35  PRESS =     0.
>  Etot   =     -3589.6465  EKtot   =       515.6287  EPtot      =     -4105.2752
74c74
<  Etot   =     -3589.6465  EKtot   =       515.6287  EPtot      =     -4105.2752
>  BOND   =       171.3887  ANGLE   =       318.0752  DIHED      =       418.6818
75c75
<  BOND   =       171.3887  ANGLE   =       318.0752  DIHED      =       418.6818
>  1-4 NB =       163.7000  1-4 EEL =     -2298.7545  VDWAALS    =      -355.8601
76c76
<  1-4 NB =       163.7000  1-4 EEL =     -2298.7545  VDWAALS    =      -355.8601
>  EELEC  =      2161.0757  EGB     =     -4683.5820  RESTRAINT  =         0.
77c77
<  EELEC  =      2161.0757  EGB     =     -4683.5820  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
78c78
<  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =     130.003  TEMP(K) =   304.35  PRESS =     0.
79c79
<  NSTEP =        3   TIME(PS) =     130.003  TEMP(K) =   304.35  PRESS =     0.
>  Etot   =     -3589.5913  EKtot   =       512.2599  EPtot      =     -4101.8512
80c80
<  Etot   =     -3589.5913  EKtot   =       512.2599  EPtot      =     -4101.8512
>  BOND   =       172.5508  ANGLE   =       319.3456  DIHED      =       419.4494
81c81
<  BOND   =       172.5508  ANGLE   =       319.3456  DIHED      =       419.4494
>  1-4 NB =       163.8816  1-4 EEL =     -2300.4133  VDWAALS    =      -355.4769
82c82
<  1-4 NB =       163.8816  1-4 EEL =     -2300.4133  VDWAALS    =      -355.4769
>  EELEC  =      2163.0163  EGB     =     -4684.2049  RESTRAINT  =         0.
83c83
<  EELEC  =      2163.0163  EGB     =     -4684.2049  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
84c84
<  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =     130.004  TEMP(K) =   302.44  PRESS =     0.
85c85
<  NSTEP =        4   TIME(PS) =     130.004  TEMP(K) =   302.44  PRESS =     0.
>  Etot   =     -3589.5444  EKtot   =       509.0482  EPtot      =     -4098.5926
86c86
<  Etot   =     -3589.5444  EKtot   =       509.0482  EPtot      =     -4098.5926
>  BOND   =       172.8592  ANGLE   =       321.1321  DIHED      =       420.6865
87c87
<  BOND   =       172.8592  ANGLE   =       321.1321  DIHED      =       420.6865
>  1-4 NB =       163.9345  1-4 EEL =     -2302.0961  VDWAALS    =      -355.0316
88c88
<  1-4 NB =       163.9345  1-4 EEL =     -2302.0961  VDWAALS    =      -355.0316
>  EELEC  =      2165.0633  EGB     =     -4685.1404  RESTRAINT  =         0.
89c89
<  EELEC  =      2165.0633  EGB     =     -4685.1404  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
90c90
<  ------------------------------------------------------------------------------
>  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   301.04  PRESS =     0.
91c91
<  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   301.04  PRESS =     0.
>  Etot   =     -3589.5239  EKtot   =       506.7037  EPtot      =     -4096.2277
92c92
<  Etot   =     -3589.5239  EKtot   =       506.7037  EPtot      =     -4096.2277
>  BOND   =       172.0923  ANGLE   =       323.0747  DIHED      =       422.2625
93c93
<  BOND   =       172.0923  ANGLE   =       323.0747  DIHED      =       422.2625
>  1-4 NB =       163.8501  1-4 EEL =     -2303.6887  VDWAALS    =      -354.5791
94c94
<  1-4 NB =       163.8501  1-4 EEL =     -2303.6887  VDWAALS    =      -354.5791
>  EELEC  =      2167.1494  EGB     =     -4686.3889  RESTRAINT  =         0.
95c95
<  EELEC  =      2167.1494  EGB     =     -4686.3889  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
96c96
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
97c97
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   304.42  PRESS =     0.
98c98
<  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   304.42  PRESS =     0.
>  Etot   =     -3589.5991  EKtot   =       512.3899  EPtot      =     -4101.9890
99c99
<  Etot   =     -3589.5991  EKtot   =       512.3899  EPtot      =     -4101.9890
>  BOND   =       171.7512  ANGLE   =       319.8343  DIHED      =       419.9136
100c100
<  BOND   =       171.7512  ANGLE   =       319.8343  DIHED      =       419.9136
>  1-4 NB =       163.7565  1-4 EEL =     -2300.4399  VDWAALS    =      -355.4172
101c101
<  1-4 NB =       163.7565  1-4 EEL =     -2300.4399  VDWAALS    =      -355.4172
>  EELEC  =      2163.1284  EGB     =     -4684.5158  RESTRAINT  =         0.
102c102
<  EELEC  =      2163.1284  EGB     =     -4684.5158  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
103c103
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
104c104
<       R M S  F L U C T U A T I O N S
>  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =     2.51  PRESS =     0.
105c105
<  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =     2.51  PRESS =     0.
>  Etot   =         0.0618  EKtot   =         4.2200  EPtot      =         4.2816
106c106
<  Etot   =         0.0618  EKtot   =         4.2200  EPtot      =         4.2816
>  BOND   =         1.0652  ANGLE   =         2.0378  DIHED      =         1.4057
107c107
<  BOND   =         1.0652  ANGLE   =         2.0378  DIHED      =         1.4057
>  1-4 NB =         0.1871  1-4 EEL =         2.2949  VDWAALS    =         0.5606
108c108
<  1-4 NB =         0.1871  1-4 EEL =         2.2949  VDWAALS    =         0.5606
>  EELEC  =         2.7753  EGB     =         1.1346  RESTRAINT  =         0.
109c109
<  EELEC  =         2.7753  EGB     =         1.1346  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
110c110
<  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =     130.006  TEMP(K) =   300.35  PRESS =     0.
111c111
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =          5    -4096.2277    -4096.2277    -4101.9890        4.2816
>  Etot   =     -3589.5348  EKtot   =       505.5402  EPtot      =     -4095.0750
112c112
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =          5      422.2625      422.2625      419.9136        1.4057
>  BOND   =       170.4131  ANGLE   =       324.8373  DIHED      =       424.0149
113c113
<  NSTEP =        6   TIME(PS) =     130.006  TEMP(K) =   300.35  PRESS =     0.
>  1-4 NB =       163.6359  1-4 EEL =     -2305.1115  VDWAALS    =      -354.1739
114c114
<  Etot   =     -3589.5348  EKtot   =       505.5402  EPtot      =     -4095.0750
>  EELEC  =      2169.2515  EGB     =     -4687.9422  RESTRAINT  =         0.
115c115
<  BOND   =       170.4131  ANGLE   =       324.8373  DIHED      =       424.0149
>  ------------------------------------------------------------------------------
116c116
<  1-4 NB =       163.6359  1-4 EEL =     -2305.1115  VDWAALS    =      -354.1739
>  NSTEP =        7   TIME(PS) =     130.007  TEMP(K) =   300.27  PRESS =     0.
117c117
<  EELEC  =      2169.2515  EGB     =     -4687.9422  RESTRAINT  =         0.
>  Etot   =     -3589.5672  EKtot   =       505.4051  EPtot      =     -4094.9723
118c118
<  ------------------------------------------------------------------------------
>  BOND   =       168.3134  ANGLE   =       326.2290  DIHED      =       425.7542
119c119
<  NSTEP =        7   TIME(PS) =     130.007  TEMP(K) =   300.27  PRESS =     0.
>  1-4 NB =       163.3128  1-4 EEL =     -2306.3333  VDWAALS    =      -353.8540
120c120
<  Etot   =     -3589.5672  EKtot   =       505.4051  EPtot      =     -4094.9723
>  EELEC  =      2171.3896  EGB     =     -4689.7839  RESTRAINT  =         0.
121c121
<  BOND   =       168.3134  ANGLE   =       326.2290  DIHED      =       425.7542
>  ------------------------------------------------------------------------------
122c122
<  1-4 NB =       163.3128  1-4 EEL =     -2306.3333  VDWAALS    =      -353.8540
>  NSTEP =        8   TIME(PS) =     130.008  TEMP(K) =   300.52  PRESS =     0.
123c123
<  EELEC  =      2171.3896  EGB     =     -4689.7839  RESTRAINT  =         0.
>  Etot   =     -3589.6019  EKtot   =       505.8281  EPtot      =     -4095.4300
124c124
<  ------------------------------------------------------------------------------
>  BOND   =       166.4117  ANGLE   =       327.2366  DIHED      =       427.2867
125c125
<  NSTEP =        8   TIME(PS) =     130.008  TEMP(K) =   300.52  PRESS =     0.
>  1-4 NB =       162.9113  1-4 EEL =     -2307.3737  VDWAALS    =      -353.6295
126c126
<  Etot   =     -3589.6019  EKtot   =       505.8281  EPtot      =     -4095.4300
>  EELEC  =      2173.6116  EGB     =     -4691.8848  RESTRAINT  =         0.
127c127
<  BOND   =       166.4117  ANGLE   =       327.2366  DIHED      =       427.2867
>  ------------------------------------------------------------------------------
128c128
<  1-4 NB =       162.9113  1-4 EEL =     -2307.3737  VDWAALS    =      -353.6295
>  NSTEP =        9   TIME(PS) =     130.009  TEMP(K) =   300.80  PRESS =     0.
129c129
<  EELEC  =      2173.6116  EGB     =     -4691.8848  RESTRAINT  =         0.
>  Etot   =     -3589.6265  EKtot   =       506.2854  EPtot      =     -4095.9119
130c130
<  ------------------------------------------------------------------------------
>  BOND   =       165.2043  ANGLE   =       327.9734  DIHED      =       428.4521
131c131
<  NSTEP =        9   TIME(PS) =     130.009  TEMP(K) =   300.80  PRESS =     0.
>  1-4 NB =       162.4663  1-4 EEL =     -2308.2950  VDWAALS    =      -353.4814
132c132
<  Etot   =     -3589.6265  EKtot   =       506.2854  EPtot      =     -4095.9119
>  EELEC  =      2175.9660  EGB     =     -4694.1976  RESTRAINT  =         0.
133c133
<  BOND   =       165.2043  ANGLE   =       327.9734  DIHED      =       428.4521
>  ------------------------------------------------------------------------------
134c134
<  1-4 NB =       162.4663  1-4 EEL =     -2308.2950  VDWAALS    =      -353.4814
>  | GaMD: Apply boost potential after finishing conventional MD; igamd =          1
135c135
<  EELEC  =      2175.9660  EGB     =     -4694.1976  RESTRAINT  =         0.
>  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.88  PRESS =     0.
136c136
<  ------------------------------------------------------------------------------
>  Etot   =     -3589.6330  EKtot   =       506.4182  EPtot      =     -4096.0512
137c137
<  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.88  PRESS =     0.
>  BOND   =       164.8969  ANGLE   =       328.5998  DIHED      =       429.1601
138c138
<  Etot   =     -3589.6330  EKtot   =       506.4182  EPtot      =     -4096.0512
>  1-4 NB =       162.0105  1-4 EEL =     -2309.1834  VDWAALS    =      -353.3738
139c139
<  BOND   =       164.8969  ANGLE   =       328.5998  DIHED      =       429.1601
>  EELEC  =      2178.4722  EGB     =     -4696.6334  RESTRAINT  =         0.
140c140
<  1-4 NB =       162.0105  1-4 EEL =     -2309.1834  VDWAALS    =      -353.3738
>  EGAMD_BOOST  =         0.
141c141
<  EELEC  =      2178.4722  EGB     =     -4696.6334  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
142c142
<  GAMD   =         0.
>       A V E R A G E S   O V E R       5 S T E P S
143c143
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.56  PRESS =     0.
144c144
<       A V E R A G E S   O V E R       5 S T E P S
>  Etot   =     -3589.5927  EKtot   =       505.8954  EPtot      =     -4095.4881
145c145
<  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.56  PRESS =     0.
>  BOND   =       167.0479  ANGLE   =       326.9752  DIHED      =       426.9336
146c146
<  Etot   =     -3589.5927  EKtot   =       505.8954  EPtot      =     -4095.4881
>  1-4 NB =       162.8674  1-4 EEL =     -2307.2594  VDWAALS    =      -353.7025
147c147
<  BOND   =       167.0479  ANGLE   =       326.9752  DIHED      =       426.9336
>  EELEC  =      2173.7382  EGB     =     -4692.0884  RESTRAINT  =         0.
148c148
<  1-4 NB =       162.8674  1-4 EEL =     -2307.2594  VDWAALS    =      -353.7025
>  EGAMD_BOOST  =         0.
149c149
<  EELEC  =      2173.7382  EGB     =     -4692.0884  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
150c150
<  GAMD   =         0.
>       R M S  F L U C T U A T I O N S
151c151
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =     0.24  PRESS =     0.
152c152
<       R M S  F L U C T U A T I O N S
>  Etot   =         0.0370  EKtot   =         0.3991  EPtot      =         0.4329
153c153
<  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =     0.24  PRESS =     0.
>  BOND   =         2.0667  ANGLE   =         1.3290  DIHED      =         1.8600
154c154
<  Etot   =         0.0370  EKtot   =         0.3991  EPtot      =         0.4329
>  1-4 NB =         0.5807  1-4 EEL =         1.4324  VDWAALS    =         0.2855
155c155
<  BOND   =         2.0667  ANGLE   =         1.3290  DIHED      =         1.8600
>  EELEC  =         3.2569  EGB     =         3.0870  RESTRAINT  =         0.
156c156
<  1-4 NB =         0.5807  1-4 EEL =         1.4324  VDWAALS    =         0.2855
>  EGAMD_BOOST  =         0.
157c157
<  EELEC  =         3.2569  EGB     =         3.0870  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
158c158
<  GAMD   =         0.
>  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10    -4094.9723    -4096.0512    -4095.4881        0.4329
159c159
<  ------------------------------------------------------------------------------
>  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      429.1601      424.0149      426.9336        1.8600
160c160
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10    -4094.9723    -4096.2277    -4095.4881        0.4329
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         10    -4094.9723    -4096.0512    -4095.4881        0.4329        1.0000        0.9268    -4094.9723
161c161
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      429.1601      422.2625      426.9336        1.8600
>  NSTEP =       11   TIME(PS) =     130.011  TEMP(K) =   301.99  PRESS =     0.
162c162
<  NSTEP =       11   TIME(PS) =     130.011  TEMP(K) =   301.66  PRESS =     0.
>  Etot   =     -3587.1654  EKtot   =       508.2982  EPtot      =     -4095.4635
163c163
<  Etot   =     -3587.7549  EKtot   =       507.7459  EPtot      =     -4095.5008
>  BOND   =       165.3971  ANGLE   =       329.2705  DIHED      =       429.4098
164c164
<  BOND   =       165.3971  ANGLE   =       329.2705  DIHED      =       429.4098
>  1-4 NB =       161.5708  1-4 EEL =     -2310.1259  VDWAALS    =      -353.2722
165c165
<  1-4 NB =       161.5708  1-4 EEL =     -2310.1259  VDWAALS    =      -353.2722
>  EELEC  =      2181.0999  EGB     =     -4699.0785  RESTRAINT  =         0.
166c166
<  EELEC  =      2181.0999  EGB     =     -4699.0785  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.2651
167c167
<  GAMD   =         0.2278
>  ------------------------------------------------------------------------------
168c168
<  ------------------------------------------------------------------------------
>  NSTEP =       12   TIME(PS) =     130.012  TEMP(K) =   291.96  PRESS =     0.
169c169
<  NSTEP =       12   TIME(PS) =     130.012  TEMP(K) =   292.58  PRESS =     0.
>  Etot   =     -3580.8421  EKtot   =       491.4066  EPtot      =     -4072.2487
170c170
<  Etot   =     -3583.0502  EKtot   =       492.4502  EPtot      =     -4075.5004
>  BOND   =       175.9621  ANGLE   =       341.2396  DIHED      =       430.8410
171c171
<  BOND   =       174.5967  ANGLE   =       339.6477  DIHED      =       430.6193
>  1-4 NB =       161.5338  1-4 EEL =     -2311.2378  VDWAALS    =      -352.9706
172c172
<  1-4 NB =       161.4816  1-4 EEL =     -2311.2310  VDWAALS    =      -352.9975
>  EELEC  =      2184.0131  EGB     =     -4701.6297  RESTRAINT  =         0.
173c173
<  EELEC  =      2183.9783  EGB     =     -4701.5956  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
174c174
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
175c175
<  ------------------------------------------------------------------------------
>  NSTEP =       13   TIME(PS) =     130.013  TEMP(K) =   280.68  PRESS =     0.
176c176
<  NSTEP =       13   TIME(PS) =     130.013  TEMP(K) =   282.87  PRESS =     0.
>  Etot   =     -3580.5788  EKtot   =       472.4268  EPtot      =     -4053.0056
177c177
<  Etot   =     -3582.8300  EKtot   =       476.1096  EPtot      =     -4058.9396
>  BOND   =       184.7345  ANGLE   =       351.1832  DIHED      =       431.8137
178c178
<  BOND   =       182.2562  ANGLE   =       348.2842  DIHED      =       431.3939
>  1-4 NB =       161.4912  1-4 EEL =     -2312.5030  VDWAALS    =      -352.6920
179c179
<  1-4 NB =       161.3942  1-4 EEL =     -2312.4897  VDWAALS    =      -352.7424
>  EELEC  =      2186.8476  EGB     =     -4703.8808  RESTRAINT  =         0.
180c180
<  EELEC  =      2186.7773  EGB     =     -4703.8135  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
181c181
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
182c182
<  ------------------------------------------------------------------------------
>  NSTEP =       14   TIME(PS) =     130.014  TEMP(K) =   274.26  PRESS =     0.
183c183
<  NSTEP =       14   TIME(PS) =     130.014  TEMP(K) =   277.29  PRESS =     0.
>  Etot   =     -3580.5003  EKtot   =       461.6201  EPtot      =     -4042.1204
184c184
<  Etot   =     -3582.7702  EKtot   =       466.7254  EPtot      =     -4049.4956
>  BOND   =       189.6530  ANGLE   =       357.1602  DIHED      =       432.2838
185c185
<  BOND   =       186.6238  ANGLE   =       353.5675  DIHED      =       431.7117
>  1-4 NB =       161.3970  1-4 EEL =     -2313.9124  VDWAALS    =      -352.4829
186c186
<  1-4 NB =       161.2712  1-4 EEL =     -2313.8938  VDWAALS    =      -352.5502
>  EELEC  =      2189.4453  EGB     =     -4705.6645  RESTRAINT  =         0.
187c187
<  EELEC  =      2189.3412  EGB     =     -4705.5670  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
188c188
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
189c189
<  ------------------------------------------------------------------------------
>  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   273.43  PRESS =     0.
190c190
<  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   276.42  PRESS =     0.
>  Etot   =     -3580.6147  EKtot   =       460.2241  EPtot      =     -4040.8388
191c191
<  Etot   =     -3582.8735  EKtot   =       465.2494  EPtot      =     -4048.1229
>  BOND   =       190.1549  ANGLE   =       358.5608  DIHED      =       432.2243
192c192
<  BOND   =       187.2630  ANGLE   =       355.0329  DIHED      =       431.5588
>  1-4 NB =       161.2259  1-4 EEL =     -2315.4288  VDWAALS    =      -352.3865
193c193
<  1-4 NB =       161.0913  1-4 EEL =     -2315.4066  VDWAALS    =      -352.4620
>  EELEC  =      2191.6516  EGB     =     -4706.8411  RESTRAINT  =         0.
194c194
<  EELEC  =      2191.5174  EGB     =     -4706.7178  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
195c195
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
196c196
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
197c197
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   284.46  PRESS =     0.
198c198
<  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   286.16  PRESS =     0.
>  Etot   =     -3581.9402  EKtot   =       478.7952  EPtot      =     -4060.7354
199c199
<  Etot   =     -3583.8558  EKtot   =       481.6561  EPtot      =     -4065.5119
>  BOND   =       181.1803  ANGLE   =       347.4828  DIHED      =       431.3145
200c200
<  BOND   =       179.2274  ANGLE   =       345.1606  DIHED      =       430.9387
>  1-4 NB =       161.4437  1-4 EEL =     -2312.6416  VDWAALS    =      -352.7608
201c201
<  1-4 NB =       161.3618  1-4 EEL =     -2312.6294  VDWAALS    =      -352.8049
>  EELEC  =      2186.6115  EGB     =     -4703.4189  RESTRAINT  =         0.
202c202
<  EELEC  =      2186.5428  EGB     =     -4703.3545  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0530
203c203
<  GAMD   =         0.0456
>  ------------------------------------------------------------------------------
204c204
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
205c205
<       R M S  F L U C T U A T I O N S
>  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =    10.99  PRESS =     0.
206c206
<  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =     9.65  PRESS =     0.
>  Etot   =         2.6150  EKtot   =        18.4927  EPtot      =        20.6917
207c207
<  Etot   =         1.9518  EKtot   =        16.2484  EPtot      =        17.8952
>  BOND   =         9.3947  ANGLE   =        10.9611  DIHED      =         1.0834
208c208
<  BOND   =         8.2604  ANGLE   =         9.5998  DIHED      =         0.8519
>  1-4 NB =         0.1234  1-4 EEL =         1.8816  VDWAALS    =         0.3248
209c209
<  1-4 NB =         0.1676  1-4 EEL =         1.8737  VDWAALS    =         0.2973
>  EELEC  =         3.7582  EGB     =         2.7931  RESTRAINT  =         0.
210c210
<  EELEC  =         3.7104  EGB     =         2.7494  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.1060
211c211
<  GAMD   =         0.0911
>  ------------------------------------------------------------------------------
212c212
<  ------------------------------------------------------------------------------
>  NSTEP =       16   TIME(PS) =     130.016  TEMP(K) =   277.19  PRESS =     0.
213c213
<  NSTEP =       16   TIME(PS) =     130.016  TEMP(K) =   279.15  PRESS =     0.
>  Etot   =     -3580.8576  EKtot   =       466.5524  EPtot      =     -4047.4100
214c214
<  Etot   =     -3583.1414  EKtot   =       469.8472  EPtot      =     -4052.9885
>  BOND   =       187.2070  ANGLE   =       356.1969  DIHED      =       431.6200
215c215
<  BOND   =       185.0480  ANGLE   =       353.4128  DIHED      =       430.9228
>  1-4 NB =       160.9718  1-4 EEL =     -2316.9969  VDWAALS    =      -352.4278
216c216
<  1-4 NB =       160.8471  1-4 EEL =     -2316.9718  VDWAALS    =      -352.5026
>  EELEC  =      2193.3316  EGB     =     -4707.3125  RESTRAINT  =         0.
217c217
<  EELEC  =      2193.1717  EGB     =     -4707.1690  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
218c218
<  GAMD   =         0.2525
>  ------------------------------------------------------------------------------
219c219
<  ------------------------------------------------------------------------------
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         16    -4047.4100    -4096.0512    -4095.4881        0.4329        1.0000        0.0206    -4047.4100
220c220
<  NSTEP =       17   TIME(PS) =     130.017  TEMP(K) =   281.71  PRESS =     0.
>  NSTEP =       17   TIME(PS) =     130.017  TEMP(K) =   282.76  PRESS =     0.
221c221
<  Etot   =     -3583.1915  EKtot   =       474.1682  EPtot      =     -4057.3597
>  Etot   =     -3580.9735  EKtot   =       475.9248  EPtot      =     -4056.8984
222c222
<  BOND   =       183.0173  ANGLE   =       351.8503  DIHED      =       430.0295
>  BOND   =       182.7524  ANGLE   =       351.8844  DIHED      =       430.4735
224c224
<  EELEC  =      2194.2731  EGB     =     -4706.9638  RESTRAINT  =         0.
>  EELEC  =      2194.3783  EGB     =     -4707.0401  RESTRAINT  =         0.
225c225
<  GAMD   =         1.0128
>  EGAMD_BOOST  =         1.1671
227c227
<  NSTEP =       18   TIME(PS) =     130.018  TEMP(K) =   281.48  PRESS =     0.
>  NSTEP =       18   TIME(PS) =     130.018  TEMP(K) =   284.43  PRESS =     0.
228c228
<  Etot   =     -3583.2192  EKtot   =       473.7745  EPtot      =     -4056.9937
>  Etot   =     -3580.8535  EKtot   =       478.7392  EPtot      =     -4059.5927
229c229
<  BOND   =       183.7119  ANGLE   =       353.1111  DIHED      =       429.1020
>  BOND   =       181.7111  ANGLE   =       351.1030  DIHED      =       429.3278
232c232
<  GAMD   =         0.9251
>  EGAMD_BOOST  =         2.0957
234c234
<  NSTEP =       19   TIME(PS) =     130.019  TEMP(K) =   278.36  PRESS =     0.
>  NSTEP =       19   TIME(PS) =     130.019  TEMP(K) =   281.13  PRESS =     0.
235c235
<  Etot   =     -3583.2116  EKtot   =       468.5194  EPtot      =     -4051.7310
>  Etot   =     -3581.0363  EKtot   =       473.1874  EPtot      =     -4054.2237
236c236
<  BOND   =       187.1139  ANGLE   =       357.2789  DIHED      =       428.1037
>  BOND   =       185.5438  ANGLE   =       355.6500  DIHED      =       428.3656
239c239
<  GAMD   =         0.1351
>  EGAMD_BOOST  =         0.5587
242c242
<  Etot   =     -3582.9227  EKtot   =       462.8729  EPtot      =     -4045.7956
>  Etot   =     -3580.5265  EKtot   =       463.2494  EPtot      =     -4043.7759
243c243
<  BOND   =       190.5989  ANGLE   =       361.7582  DIHED      =       426.7589
>  BOND   =       191.2689  ANGLE   =       362.5176  DIHED      =       427.2505
246c246
<  GAMD   =         0.
>  EGAMD_BOOST  =         0.
249c249
<  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =   279.14  PRESS =     0.
>  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =   280.15  PRESS =     0.
250c250
<  Etot   =     -3583.1373  EKtot   =       469.8364  EPtot      =     -4052.9737
>  Etot   =     -3580.8495  EKtot   =       471.5307  EPtot      =     -4052.3801
251c251
<  BOND   =       185.8980  ANGLE   =       355.4823  DIHED      =       428.9834
>  BOND   =       185.6966  ANGLE   =       355.4704  DIHED      =       429.4075
254c254
<  GAMD   =         0.4651
>  EGAMD_BOOST  =         0.7643
257c257
<  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =     2.44  PRESS =     0.
>  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =     3.44  PRESS =     0.
258c258
<  Etot   =         0.1107  EKtot   =         4.1109  EPtot      =         4.2063
>  Etot   =         0.1759  EKtot   =         5.7858  EPtot      =         5.9088
259c259
<  BOND   =         2.7341  ANGLE   =         3.6252  DIHED      =         1.4555
>  BOND   =         3.4032  ANGLE   =         4.0536  DIHED      =         1.5347
262c262
<  GAMD   =         0.4200
>  EGAMD_BOOST  =         0.7931
264c264
<  NSTEP =       21   TIME(PS) =     130.021  TEMP(K) =   274.43  PRESS =     0.
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         20    -4043.7759    -4096.0512    -4052.3801        5.9088        1.0000        0.0191    -4043.7759
265c265
<  Etot   =     -3582.8169  EKtot   =       461.9062  EPtot      =     -4044.7231
>  NSTEP =       21   TIME(PS) =     130.021  TEMP(K) =   271.68  PRESS =     0.
266c266
<  BOND   =       191.5673  ANGLE   =       364.2735  DIHED      =       424.9584
>  Etot   =     -3580.3238  EKtot   =       457.2808  EPtot      =     -4037.6045
267c267
<  1-4 NB =       159.8238  1-4 EEL =     -2323.4281  VDWAALS    =      -353.6666
>  BOND   =       194.5498  ANGLE   =       367.5312  DIHED      =       425.6600
268c268
<  EELEC  =      2192.5286  EGB     =     -4700.7800  RESTRAINT  =         0.
>  1-4 NB =       159.9600  1-4 EEL =     -2323.5839  VDWAALS    =      -353.5939
269c269
<  GAMD   =         0.
>  EELEC  =      2192.8866  EGB     =     -4701.0142  RESTRAINT  =         0.
270c270
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.
271c271
<  NSTEP =       22   TIME(PS) =     130.022  TEMP(K) =   277.51  PRESS =     0.
>  ------------------------------------------------------------------------------
272c272
<  Etot   =     -3582.9924  EKtot   =       467.0838  EPtot      =     -4050.0762
>  NSTEP =       22   TIME(PS) =     130.022  TEMP(K) =   272.78  PRESS =     0.
273c273
<  BOND   =       188.8629  ANGLE   =       364.1457  DIHED      =       422.8465
>  Etot   =     -3580.2709  EKtot   =       459.1352  EPtot      =     -4039.4061
274c274
<  1-4 NB =       159.6297  1-4 EEL =     -2323.8446  VDWAALS    =      -354.0134
>  BOND   =       193.4998  ANGLE   =       369.2845  DIHED      =       423.7067
275c275
<  EELEC  =      2190.2807  EGB     =     -4698.1825  RESTRAINT  =         0.
>  1-4 NB =       159.8062  1-4 EEL =     -2324.0369  VDWAALS    =      -353.9147
276c276
<  GAMD   =         0.1989
>  EELEC  =      2190.7353  EGB     =     -4698.4870  RESTRAINT  =         0.
277c277
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.
278c278
<  NSTEP =       23   TIME(PS) =     130.023  TEMP(K) =   281.79  PRESS =     0.
>  ------------------------------------------------------------------------------
279c279
<  Etot   =     -3583.0386  EKtot   =       474.2995  EPtot      =     -4057.3380
>  NSTEP =       23   TIME(PS) =     130.023  TEMP(K) =   278.52  PRESS =     0.
280c280
<  BOND   =       183.7211  ANGLE   =       362.9640  DIHED      =       420.8165
>  Etot   =     -3580.8207  EKtot   =       468.7936  EPtot      =     -4049.6144
281c281
<  1-4 NB =       159.5624  1-4 EEL =     -2323.8320  VDWAALS    =      -354.3358
>  BOND   =       187.4949  ANGLE   =       367.3244  DIHED      =       421.5789
282c282
<  EELEC  =      2187.4483  EGB     =     -4695.4349  RESTRAINT  =         0.
>  1-4 NB =       159.7084  1-4 EEL =     -2323.9889  VDWAALS    =      -354.2409
283c283
<  GAMD   =         1.7524
>  EELEC  =      2187.9044  EGB     =     -4695.7639  RESTRAINT  =         0.
284c284
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.3685
285c285
<  NSTEP =       24   TIME(PS) =     130.024  TEMP(K) =   283.80  PRESS =     0.
>  ------------------------------------------------------------------------------
286c286
<  Etot   =     -3582.9210  EKtot   =       477.6742  EPtot      =     -4060.5952
>  NSTEP =       24   TIME(PS) =     130.024  TEMP(K) =   284.48  PRESS =     0.
287c287
<  BOND   =       179.4093  ANGLE   =       364.1083  DIHED      =       419.4108
>  Etot   =     -3580.7360  EKtot   =       478.8206  EPtot      =     -4059.5567
288c288
<  1-4 NB =       159.7412  1-4 EEL =     -2323.4561  VDWAALS    =      -354.5833
>  BOND   =       179.3617  ANGLE   =       364.3868  DIHED      =       419.7426
289c289
<  EELEC  =      2184.2430  EGB     =     -4692.6872  RESTRAINT  =         0.
>  1-4 NB =       159.7809  1-4 EEL =     -2323.4678  VDWAALS    =      -354.5273
290c290
<  GAMD   =         3.2188
>  EELEC  =      2184.5744  EGB     =     -4692.9963  RESTRAINT  =         0.
291c291
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         3.5883
292c292
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   282.45  PRESS =     0.
>  ------------------------------------------------------------------------------
293c293
<  Etot   =     -3583.0044  EKtot   =       475.4131  EPtot      =     -4058.4175
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   286.14  PRESS =     0.
294c294
<  BOND   =       177.8467  ANGLE   =       369.1436  DIHED      =       418.9206
>  Etot   =     -3580.5368  EKtot   =       481.6214  EPtot      =     -4062.1581
295c295
<  1-4 NB =       160.2176  1-4 EEL =     -2322.7476  VDWAALS    =      -354.7357
>  BOND   =       174.3708  ANGLE   =       365.6808  DIHED      =       418.8509
296c296
<  EELEC  =      2180.7954  EGB     =     -4690.0272  RESTRAINT  =         0.
>  1-4 NB =       160.1634  1-4 EEL =     -2322.6301  VDWAALS    =      -354.7142
297c297
<  GAMD   =         2.1689
>  EELEC  =      2181.0098  EGB     =     -4690.3075  RESTRAINT  =         0.
298c298
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         5.4179
299c299
<       A V E R A G E S   O V E R       5 S T E P S
>  ------------------------------------------------------------------------------
300c300
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   280.00  PRESS =     0.
>       A V E R A G E S   O V E R       5 S T E P S
301c301
<  Etot   =     -3582.9547  EKtot   =       471.2754  EPtot      =     -4054.2300
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   278.72  PRESS =     0.
302c302
<  BOND   =       184.2815  ANGLE   =       364.9270  DIHED      =       421.3906
>  Etot   =     -3580.5376  EKtot   =       469.1303  EPtot      =     -4049.6680
303c303
<  1-4 NB =       159.7949  1-4 EEL =     -2323.4617  VDWAALS    =      -354.2670
>  BOND   =       185.8554  ANGLE   =       366.8415  DIHED      =       421.9078
304c304
<  EELEC  =      2187.0592  EGB     =     -4695.4224  RESTRAINT  =         0.
>  1-4 NB =       159.8838  1-4 EEL =     -2323.5415  VDWAALS    =      -354.1982
305c305
<  GAMD   =         1.4678
>  EELEC  =      2187.4221  EGB     =     -4695.7138  RESTRAINT  =         0.
306c306
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         1.8749
307c307
<       R M S  F L U C T U A T I O N S
>  ------------------------------------------------------------------------------
308c308
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =     3.49  PRESS =     0.
>       R M S  F L U C T U A T I O N S
309c309
<  Etot   =         0.0788  EKtot   =         5.8747  EPtot      =         5.9219
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =     5.88  PRESS =     0.
310c310
<  BOND   =         5.2826  ANGLE   =         2.1606  DIHED      =         2.2450
>  Etot   =         0.2174  EKtot   =         9.9031  EPtot      =        10.0462
311c311
<  1-4 NB =         0.2297  1-4 EEL =         0.3987  VDWAALS    =         0.3871
>  BOND   =         7.8839  ANGLE   =         1.6763  DIHED      =         2.5082
312c312
<  EELEC  =         4.1859  EGB     =         3.8187  RESTRAINT  =         0.
>  1-4 NB =         0.1621  1-4 EEL =         0.5067  VDWAALS    =         0.4054
313c313
<  GAMD   =         1.2168
>  EELEC  =         4.2497  EGB     =         3.8053  RESTRAINT  =         0.
314c314
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         2.2266
315c315
<       A V E R A G E S   O V E R      25 S T E P S
>  ------------------------------------------------------------------------------
316c316
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   290.06  PRESS =     0.
>       A V E R A G E S   O V E R      25 S T E P S
317c317
<  Etot   =     -3585.8279  EKtot   =       488.2106  EPtot      =     -4074.0385
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   289.66  PRESS =     0.
318c318
<  BOND   =       177.6412  ANGLE   =       342.4759  DIHED      =       425.6320
>  Etot   =     -3584.5038  EKtot   =       487.5483  EPtot      =     -4072.0521
319c319
<  1-4 NB =       161.6401  1-4 EEL =     -2312.7412  VDWAALS    =      -353.8134
>  BOND   =       178.3063  ANGLE   =       343.3209  DIHED      =       425.8954
320c320
<  EELEC  =      2180.9387  EGB     =     -4696.2075  RESTRAINT  =         0.
>  1-4 NB =       161.6838  1-4 EEL =     -2312.7682  VDWAALS    =      -353.7844
321c321
<  GAMD   =         0.3957
>  EELEC  =      2181.0529  EGB     =     -4696.2971  RESTRAINT  =         0.
322c322
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         0.5385
323c323
<       R M S  F L U C T U A T I O N S
>  ------------------------------------------------------------------------------
324c324
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =    11.58  PRESS =     0.
>       R M S  F L U C T U A T I O N S
325c325
<  Etot   =         3.2129  EKtot   =        19.4841  EPtot      =        22.5461
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =    12.23  PRESS =     0.
326c326
<  BOND   =         8.6107  ANGLE   =        17.6024  DIHED      =         4.5847
>  Etot   =         4.3460  EKtot   =        20.5797  EPtot      =        24.6742
327c327
<  1-4 NB =         1.5158  1-4 EEL =         8.5181  VDWAALS    =         1.0403
>  BOND   =         9.5603  ANGLE   =        18.3426  DIHED      =         4.6844
328c328
<  EELEC  =        11.5274  EGB     =         8.1230  RESTRAINT  =         0.
>  1-4 NB =         1.4821  1-4 EEL =         8.5482  VDWAALS    =         1.0525
329c329
<  GAMD   =         0.8069
>  EELEC  =        11.6127  EGB     =         8.1520  RESTRAINT  =         0.
330c330
<  ------------------------------------------------------------------------------
>  EGAMD_BOOST  =         1.2846
331c331
< --------------------------------------------------------------------------------
>  ------------------------------------------------------------------------------
332c332
<    5.  TIMINGS
> --------------------------------------------------------------------------------
333c333
< --------------------------------------------------------------------------------
>    5.  TIMINGS
### Maximum absolute error in matching lines = 3,00e+00 at line 221 field 3
### Maximum relative error in matching lines = 5,00e-01 at line 257 field 9
---------------------------------------
possible FAILURE:  check pmemd.gb.gamd2.dif
/home/samanta/build/amber20/test/gamd/rna_gb
18c18
< set default iED = iE
> --------------------------------------------------------------------------------
19c19
< set default iEP = iE
>    1.  RESOURCE   USE:
21c21
<    1.  RESOURCE   USE:
>  NATOM  =     640 NTYPES =      14 NBONH =     220 MBONA  =     468
22c22
< --------------------------------------------------------------------------------
>  NTHETH =     500 MTHETA =     726 NPHIH =     918 MPHIA  =    1226
23c23
<  NATOM  =     640 NTYPES =      14 NBONH =     220 MBONA  =     468
>  NHPARM =       0 NPARM  =       0 NNB   =    3568 NRES   =      20
24c24
<  NTHETH =     500 MTHETA =     726 NPHIH =     918 MPHIA  =    1226
>  NBONA  =     468 NTHETA =     726 NPHIA =    1226 NUMBND =      35
25c25
<  NHPARM =       0 NPARM  =       0 NNB   =    3568 NRES   =      20
>  NUMANG =      72 NPTRA  =      33 NATYP =      24 NPHB   =       0
26c26
<  NBONA  =     468 NTHETA =     726 NPHIA =    1226 NUMBND =      35
>  IFBOX  =       0 NMXRS  =      35 IFCAP =       0 NEXTRA =       0
27c27
<  NUMANG =      72 NPTRA  =      33 NATYP =      24 NPHB   =       0
>  NCOPY  =       0
28c28
<  IFBOX  =       0 NMXRS  =      35 IFCAP =       0 NEXTRA =       0
> --------------------------------------------------------------------------------
29c29
<  NCOPY  =       0
>    2.  CONTROL  DATA  FOR  THE  RUN
31c31
<    2.  CONTROL  DATA  FOR  THE  RUN
> simple RNA example
32c32
< --------------------------------------------------------------------------------
> General flags:
33c33
< simple RNA example
>      imin    =       0, nmropt  =       0
34c34
< General flags:
> Nature and format of input:
35c35
<      imin    =       0, nmropt  =       0
>      ntx     =       5, irest   =       1, ntrx    =       1
36c36
< Nature and format of input:
> Nature and format of output:
37c37
<      ntx     =       5, irest   =       1, ntrx    =       1
>      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
38c38
< Nature and format of output:
>      iwrap   =       0, ntwx    =       1, ntwv    =       0, ntwe    =       0
39c39
<      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
>      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
40c40
<      iwrap   =       0, ntwx    =       1, ntwv    =       0, ntwe    =       0
> Potential function:
41c41
<      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
>      ntf     =       2, ntb     =       0, igb     =       1, nsnb    =      25
42c42
< Potential function:
>      ipol    =       0, gbsa    =       0, iesp    =       0
43c43
<      ntf     =       2, ntb     =       0, igb     =       1, nsnb    =      25
>      dielc   =   1.00000, cut     =9999.00000, intdiel =   1.00000
44c44
<      ipol    =       0, gbsa    =       0, iesp    =       0
>      saltcon =   0.10000, offset  =   0.09000, gbalpha=    1.00000
45c45
<      dielc   =   1.00000, cut     =9999.00000, intdiel =   1.00000
>      gbbeta  =   0., gbgamma =   0., surften =   0.00500
46c46
<      saltcon =   0.10000, offset  =   0.09000, gbalpha=    1.00000
>      rdt     =   0., rgbmax  =  25.00000  extdiel =  78.50000
47c47
<      gbbeta  =   0., gbgamma =   0., surften =   0.00500
>      alpb  =        0
48c48
<      rdt     =   0., rgbmax  =  25.00000  extdiel =  78.50000
> Frozen or restrained atoms:
49c49
<      alpb  =        0
>      ibelly  =       0, ntr     =       0
50c50
< Frozen or restrained atoms:
> Molecular dynamics:
51c51
<      ibelly  =       0, ntr     =       0
>      nstlim  =        25, nscm    =      1000, nrespa  =         1
52c52
< Molecular dynamics:
>      t       =   0., dt      =   0.00100, vlimit  =  20.00000
53c53
<      nstlim  =        25, nscm    =      1000, nrespa  =         1
> SHAKE:
54c54
<      t       =   0., dt      =   0.00100, vlimit  =  20.00000
>      ntc     =       2, jfastw  =       0
55c55
< SHAKE:
>      tol     =   0.
56c56
<      ntc     =       2, jfastw  =       0
> --------------------------------------------------------------------------------
57c57
<      tol     =   0.
>    3.  ATOMIC COORDINATES AND VELOCITIES
59c59
<    3.  ATOMIC COORDINATES AND VELOCITIES
> PDB 5DNB, Dickerson decamer
60c60
< --------------------------------------------------------------------------------
>  begin time read from input coords =   130.000 ps
61c61
< PDB 5DNB, Dickerson decamer
>  Number of triangulated 3-point waters found:        0
62c62
<  begin time read from input coords =   130.000 ps
> --------------------------------------------------------------------------------
63c63
<  Number of triangulated 3-point waters found:        0
>    4.  RESULTS
65c65
<    4.  RESULTS
>  | GaMD: Run initial conventional MD with no boost; igamd =          0
66c66
< --------------------------------------------------------------------------------
>  NSTEP =        1   TIME(PS) =     130.001  TEMP(K) =   307.94  PRESS =     0.
67c67
<  NSTEP =        1   TIME(PS) =     130.001  TEMP(K) =   307.94  PRESS =     0.
>  Etot   =     -3589.6894  EKtot   =       518.3091  EPtot      =     -4107.9985
68c68
<  Etot   =     -3589.6894  EKtot   =       518.3091  EPtot      =     -4107.9985
>  BOND   =       169.8648  ANGLE   =       317.5438  DIHED      =       418.4878
69c69
<  BOND   =       169.8648  ANGLE   =       317.5438  DIHED      =       418.4878
>  1-4 NB =       163.4163  1-4 EEL =     -2297.2470  VDWAALS    =      -356.1385
70c70
<  1-4 NB =       163.4163  1-4 EEL =     -2297.2470  VDWAALS    =      -356.1385
>  EELEC  =      2159.3372  EGB     =     -4683.2630  RESTRAINT  =         0.
71c71
<  EELEC  =      2159.3372  EGB     =     -4683.2630  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
72c72
<  ------------------------------------------------------------------------------
>  NSTEP =        2   TIME(PS) =     130.002  TEMP(K) =   306.35  PRESS =     0.
73c73
<  NSTEP =        2   TIME(PS) =     130.002  TEMP(K) =   306.35  PRESS =     0.
>  Etot   =     -3589.6465  EKtot   =       515.6287  EPtot      =     -4105.2752
74c74
<  Etot   =     -3589.6465  EKtot   =       515.6287  EPtot      =     -4105.2752
>  BOND   =       171.3887  ANGLE   =       318.0752  DIHED      =       418.6818
75c75
<  BOND   =       171.3887  ANGLE   =       318.0752  DIHED      =       418.6818
>  1-4 NB =       163.7000  1-4 EEL =     -2298.7545  VDWAALS    =      -355.8601
76c76
<  1-4 NB =       163.7000  1-4 EEL =     -2298.7545  VDWAALS    =      -355.8601
>  EELEC  =      2161.0757  EGB     =     -4683.5820  RESTRAINT  =         0.
77c77
<  EELEC  =      2161.0757  EGB     =     -4683.5820  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
78c78
<  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =     130.003  TEMP(K) =   304.35  PRESS =     0.
79c79
<  NSTEP =        3   TIME(PS) =     130.003  TEMP(K) =   304.35  PRESS =     0.
>  Etot   =     -3589.5913  EKtot   =       512.2599  EPtot      =     -4101.8512
80c80
<  Etot   =     -3589.5913  EKtot   =       512.2599  EPtot      =     -4101.8512
>  BOND   =       172.5508  ANGLE   =       319.3456  DIHED      =       419.4494
81c81
<  BOND   =       172.5508  ANGLE   =       319.3456  DIHED      =       419.4494
>  1-4 NB =       163.8816  1-4 EEL =     -2300.4133  VDWAALS    =      -355.4769
82c82
<  1-4 NB =       163.8816  1-4 EEL =     -2300.4133  VDWAALS    =      -355.4769
>  EELEC  =      2163.0163  EGB     =     -4684.2049  RESTRAINT  =         0.
83c83
<  EELEC  =      2163.0163  EGB     =     -4684.2049  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
84c84
<  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =     130.004  TEMP(K) =   302.44  PRESS =     0.
85c85
<  NSTEP =        4   TIME(PS) =     130.004  TEMP(K) =   302.44  PRESS =     0.
>  Etot   =     -3589.5444  EKtot   =       509.0482  EPtot      =     -4098.5926
86c86
<  Etot   =     -3589.5444  EKtot   =       509.0482  EPtot      =     -4098.5926
>  BOND   =       172.8592  ANGLE   =       321.1321  DIHED      =       420.6865
87c87
<  BOND   =       172.8592  ANGLE   =       321.1321  DIHED      =       420.6865
>  1-4 NB =       163.9345  1-4 EEL =     -2302.0961  VDWAALS    =      -355.0316
88c88
<  1-4 NB =       163.9345  1-4 EEL =     -2302.0961  VDWAALS    =      -355.0316
>  EELEC  =      2165.0633  EGB     =     -4685.1404  RESTRAINT  =         0.
89c89
<  EELEC  =      2165.0633  EGB     =     -4685.1404  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
90c90
<  ------------------------------------------------------------------------------
>  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   301.04  PRESS =     0.
91c91
<  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   301.04  PRESS =     0.
>  Etot   =     -3589.5239  EKtot   =       506.7037  EPtot      =     -4096.2277
92c92
<  Etot   =     -3589.5239  EKtot   =       506.7037  EPtot      =     -4096.2277
>  BOND   =       172.0923  ANGLE   =       323.0747  DIHED      =       422.2625
93c93
<  BOND   =       172.0923  ANGLE   =       323.0747  DIHED      =       422.2625
>  1-4 NB =       163.8501  1-4 EEL =     -2303.6887  VDWAALS    =      -354.5791
94c94
<  1-4 NB =       163.8501  1-4 EEL =     -2303.6887  VDWAALS    =      -354.5791
>  EELEC  =      2167.1494  EGB     =     -4686.3889  RESTRAINT  =         0.
95c95
<  EELEC  =      2167.1494  EGB     =     -4686.3889  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
96c96
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
97c97
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   304.42  PRESS =     0.
98c98
<  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   304.42  PRESS =     0.
>  Etot   =     -3589.5991  EKtot   =       512.3899  EPtot      =     -4101.9890
99c99
<  Etot   =     -3589.5991  EKtot   =       512.3899  EPtot      =     -4101.9890
>  BOND   =       171.7512  ANGLE   =       319.8343  DIHED      =       419.9136
100c100
<  BOND   =       171.7512  ANGLE   =       319.8343  DIHED      =       419.9136
>  1-4 NB =       163.7565  1-4 EEL =     -2300.4399  VDWAALS    =      -355.4172
101c101
<  1-4 NB =       163.7565  1-4 EEL =     -2300.4399  VDWAALS    =      -355.4172
>  EELEC  =      2163.1284  EGB     =     -4684.5158  RESTRAINT  =         0.
102c102
<  EELEC  =      2163.1284  EGB     =     -4684.5158  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
103c103
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
104c104
<       R M S  F L U C T U A T I O N S
>  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =     2.51  PRESS =     0.
105c105
<  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =     2.51  PRESS =     0.
>  Etot   =         0.0618  EKtot   =         4.2200  EPtot      =         4.2816
106c106
<  Etot   =         0.0618  EKtot   =         4.2200  EPtot      =         4.2816
>  BOND   =         1.0652  ANGLE   =         2.0378  DIHED      =         1.4057
107c107
<  BOND   =         1.0652  ANGLE   =         2.0378  DIHED      =         1.4057
>  1-4 NB =         0.1871  1-4 EEL =         2.2949  VDWAALS    =         0.5606
108c108
<  1-4 NB =         0.1871  1-4 EEL =         2.2949  VDWAALS    =         0.5606
>  EELEC  =         2.7753  EGB     =         1.1346  RESTRAINT  =         0.
109c109
<  EELEC  =         2.7753  EGB     =         1.1346  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
110c110
<  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =     130.006  TEMP(K) =   300.35  PRESS =     0.
111c111
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =          5    -4096.2277    -4096.2277    -4101.9890        4.2816
>  Etot   =     -3589.5348  EKtot   =       505.5402  EPtot      =     -4095.0750
112c112
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =          5      422.2625      422.2625      419.9136        1.4057
>  BOND   =       170.4131  ANGLE   =       324.8373  DIHED      =       424.0149
113c113
<  NSTEP =        6   TIME(PS) =     130.006  TEMP(K) =   300.35  PRESS =     0.
>  1-4 NB =       163.6359  1-4 EEL =     -2305.1115  VDWAALS    =      -354.1739
114c114
<  Etot   =     -3589.5348  EKtot   =       505.5402  EPtot      =     -4095.0750
>  EELEC  =      2169.2515  EGB     =     -4687.9422  RESTRAINT  =         0.
115c115
<  BOND   =       170.4131  ANGLE   =       324.8373  DIHED      =       424.0149
>  ------------------------------------------------------------------------------
116c116
<  1-4 NB =       163.6359  1-4 EEL =     -2305.1115  VDWAALS    =      -354.1739
>  NSTEP =        7   TIME(PS) =     130.007  TEMP(K) =   300.27  PRESS =     0.
117c117
<  EELEC  =      2169.2515  EGB     =     -4687.9422  RESTRAINT  =         0.
>  Etot   =     -3589.5672  EKtot   =       505.4051  EPtot      =     -4094.9723
118c118
<  ------------------------------------------------------------------------------
>  BOND   =       168.3134  ANGLE   =       326.2290  DIHED      =       425.7542
119c119
<  NSTEP =        7   TIME(PS) =     130.007  TEMP(K) =   300.27  PRESS =     0.
>  1-4 NB =       163.3128  1-4 EEL =     -2306.3333  VDWAALS    =      -353.8540
120c120
<  Etot   =     -3589.5672  EKtot   =       505.4051  EPtot      =     -4094.9723
>  EELEC  =      2171.3896  EGB     =     -4689.7839  RESTRAINT  =         0.
121c121
<  BOND   =       168.3134  ANGLE   =       326.2290  DIHED      =       425.7542
>  ------------------------------------------------------------------------------
122c122
<  1-4 NB =       163.3128  1-4 EEL =     -2306.3333  VDWAALS    =      -353.8540
>  NSTEP =        8   TIME(PS) =     130.008  TEMP(K) =   300.52  PRESS =     0.
123c123
<  EELEC  =      2171.3896  EGB     =     -4689.7839  RESTRAINT  =         0.
>  Etot   =     -3589.6019  EKtot   =       505.8281  EPtot      =     -4095.4300
124c124
<  ------------------------------------------------------------------------------
>  BOND   =       166.4117  ANGLE   =       327.2366  DIHED      =       427.2867
125c125
<  NSTEP =        8   TIME(PS) =     130.008  TEMP(K) =   300.52  PRESS =     0.
>  1-4 NB =       162.9113  1-4 EEL =     -2307.3737  VDWAALS    =      -353.6295
126c126
<  Etot   =     -3589.6019  EKtot   =       505.8281  EPtot      =     -4095.4300
>  EELEC  =      2173.6116  EGB     =     -4691.8848  RESTRAINT  =         0.
127c127
<  BOND   =       166.4117  ANGLE   =       327.2366  DIHED      =       427.2867
>  ------------------------------------------------------------------------------
128c128
<  1-4 NB =       162.9113  1-4 EEL =     -2307.3737  VDWAALS    =      -353.6295
>  NSTEP =        9   TIME(PS) =     130.009  TEMP(K) =   300.80  PRESS =     0.
129c129
<  EELEC  =      2173.6116  EGB     =     -4691.8848  RESTRAINT  =         0.
>  Etot   =     -3589.6265  EKtot   =       506.2854  EPtot      =     -4095.9119
130c130
<  ------------------------------------------------------------------------------
>  BOND   =       165.2043  ANGLE   =       327.9734  DIHED      =       428.4521
131c131
<  NSTEP =        9   TIME(PS) =     130.009  TEMP(K) =   300.80  PRESS =     0.
>  1-4 NB =       162.4663  1-4 EEL =     -2308.2950  VDWAALS    =      -353.4814
132c132
<  Etot   =     -3589.6265  EKtot   =       506.2854  EPtot      =     -4095.9119
>  EELEC  =      2175.9660  EGB     =     -4694.1976  RESTRAINT  =         0.
133c133
<  BOND   =       165.2043  ANGLE   =       327.9734  DIHED      =       428.4521
>  ------------------------------------------------------------------------------
134c134
<  1-4 NB =       162.4663  1-4 EEL =     -2308.2950  VDWAALS    =      -353.4814
>  | GaMD: Apply boost potential after finishing conventional MD; igamd =          2
135c135
<  EELEC  =      2175.9660  EGB     =     -4694.1976  RESTRAINT  =         0.
>  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.88  PRESS =     0.
136c136
<  ------------------------------------------------------------------------------
>  Etot   =     -3589.6330  EKtot   =       506.4182  EPtot      =     -4096.0512
137c137
<  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.88  PRESS =     0.
>  BOND   =       164.8969  ANGLE   =       328.5998  DIHED      =       429.1601
138c138
<  Etot   =     -3589.6330  EKtot   =       506.4182  EPtot      =     -4096.0512
>  1-4 NB =       162.0105  1-4 EEL =     -2309.1834  VDWAALS    =      -353.3738
139c139
<  BOND   =       164.8969  ANGLE   =       328.5998  DIHED      =       429.1601
>  EELEC  =      2178.4722  EGB     =     -4696.6334  RESTRAINT  =         0.
140c140
<  1-4 NB =       162.0105  1-4 EEL =     -2309.1834  VDWAALS    =      -353.3738
>  EGAMD_BOOST  =         0.
141c141
<  EELEC  =      2178.4722  EGB     =     -4696.6334  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
142c142
<  GAMD   =         0.
>       A V E R A G E S   O V E R       5 S T E P S
143c143
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.56  PRESS =     0.
144c144
<       A V E R A G E S   O V E R       5 S T E P S
>  Etot   =     -3589.5927  EKtot   =       505.8954  EPtot      =     -4095.4881
145c145
<  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.56  PRESS =     0.
>  BOND   =       167.0479  ANGLE   =       326.9752  DIHED      =       426.9336
146c146
<  Etot   =     -3589.5927  EKtot   =       505.8954  EPtot      =     -4095.4881
>  1-4 NB =       162.8674  1-4 EEL =     -2307.2594  VDWAALS    =      -353.7025
147c147
<  BOND   =       167.0479  ANGLE   =       326.9752  DIHED      =       426.9336
>  EELEC  =      2173.7382  EGB     =     -4692.0884  RESTRAINT  =         0.
148c148
<  1-4 NB =       162.8674  1-4 EEL =     -2307.2594  VDWAALS    =      -353.7025
>  EGAMD_BOOST  =         0.
149c149
<  EELEC  =      2173.7382  EGB     =     -4692.0884  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
150c150
<  GAMD   =         0.
>       R M S  F L U C T U A T I O N S
151c151
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =     0.24  PRESS =     0.
152c152
<       R M S  F L U C T U A T I O N S
>  Etot   =         0.0370  EKtot   =         0.3991  EPtot      =         0.4329
153c153
<  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =     0.24  PRESS =     0.
>  BOND   =         2.0667  ANGLE   =         1.3290  DIHED      =         1.8600
154c154
<  Etot   =         0.0370  EKtot   =         0.3991  EPtot      =         0.4329
>  1-4 NB =         0.5807  1-4 EEL =         1.4324  VDWAALS    =         0.2855
155c155
<  BOND   =         2.0667  ANGLE   =         1.3290  DIHED      =         1.8600
>  EELEC  =         3.2569  EGB     =         3.0870  RESTRAINT  =         0.
156c156
<  1-4 NB =         0.5807  1-4 EEL =         1.4324  VDWAALS    =         0.2855
>  EGAMD_BOOST  =         0.
157c157
<  EELEC  =         3.2569  EGB     =         3.0870  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
158c158
<  GAMD   =         0.
>  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10    -4094.9723    -4096.0512    -4095.4881        0.4329
159c159
<  ------------------------------------------------------------------------------
>  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      429.1601      424.0149      426.9336        1.8600
160c160
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10    -4094.9723    -4096.2277    -4095.4881        0.4329
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         10      429.1601      424.0149      426.9336        1.8600        1.0000        0.1944      429.1601
161c161
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      429.1601      422.2625      426.9336        1.8600
>  NSTEP =       11   TIME(PS) =     130.011  TEMP(K) =   300.68  PRESS =     0.
162c162
<  NSTEP =       11   TIME(PS) =     130.011  TEMP(K) =   300.68  PRESS =     0.
>  Etot   =     -3589.6337  EKtot   =       506.0950  EPtot      =     -4095.7286
163c163
<  Etot   =     -3589.6337  EKtot   =       506.0950  EPtot      =     -4095.7286
>  BOND   =       165.3971  ANGLE   =       329.2705  DIHED      =       429.4098
164c164
<  BOND   =       165.3971  ANGLE   =       329.2705  DIHED      =       429.4098
>  1-4 NB =       161.5708  1-4 EEL =     -2310.1259  VDWAALS    =      -353.2722
165c165
<  1-4 NB =       161.5708  1-4 EEL =     -2310.1259  VDWAALS    =      -353.2722
>  EELEC  =      2181.0999  EGB     =     -4699.0785  RESTRAINT  =         0.
166c166
<  EELEC  =      2181.0999  EGB     =     -4699.0785  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
167c167
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
168c168
<  ------------------------------------------------------------------------------
>  NSTEP =       12   TIME(PS) =     130.012  TEMP(K) =   300.20  PRESS =     0.
169c169
<  NSTEP =       12   TIME(PS) =     130.012  TEMP(K) =   300.20  PRESS =     0.
>  Etot   =     -3589.6398  EKtot   =       505.2887  EPtot      =     -4094.9285
170c170
<  Etot   =     -3589.6398  EKtot   =       505.2887  EPtot      =     -4094.9285
>  BOND   =       166.4562  ANGLE   =       330.1384  DIHED      =       429.2784
171c171
<  BOND   =       166.4562  ANGLE   =       330.1384  DIHED      =       429.2784
>  1-4 NB =       161.1690  1-4 EEL =     -2311.1905  VDWAALS    =      -353.1592
172c172
<  1-4 NB =       161.1690  1-4 EEL =     -2311.1905  VDWAALS    =      -353.1592
>  EELEC  =      2183.7670  EGB     =     -4701.3878  RESTRAINT  =         0.
173c173
<  EELEC  =      2183.7670  EGB     =     -4701.3878  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.
174c174
<  GAMD   =         0.
>  ------------------------------------------------------------------------------
175c175
<  ------------------------------------------------------------------------------
>  NSTEP =       13   TIME(PS) =     130.013  TEMP(K) =   299.37  PRESS =     0.
176c176
<  NSTEP =       13   TIME(PS) =     130.013  TEMP(K) =   299.37  PRESS =     0.
>  Etot   =     -3589.6637  EKtot   =       503.8775  EPtot      =     -4093.5411
177c177
<  Etot   =     -3589.6626  EKtot   =       503.8805  EPtot      =     -4093.5430
>  BOND   =       167.8649  ANGLE   =       331.3870  DIHED      =       428.8825
178c178
<  BOND   =       167.8649  ANGLE   =       331.3870  DIHED      =       428.8825
>  1-4 NB =       160.8228  1-4 EEL =     -2312.4124  VDWAALS    =      -353.0413
179c179
<  1-4 NB =       160.8228  1-4 EEL =     -2312.4124  VDWAALS    =      -353.0413
>  EELEC  =      2186.3523  EGB     =     -4703.4045  RESTRAINT  =         0.
180c180
<  EELEC  =      2186.3523  EGB     =     -4703.4045  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0075
181c181
<  GAMD   =         0.0056
>  ------------------------------------------------------------------------------
182c182
<  ------------------------------------------------------------------------------
>  NSTEP =       14   TIME(PS) =     130.014  TEMP(K) =   297.93  PRESS =     0.
183c183
<  NSTEP =       14   TIME(PS) =     130.014  TEMP(K) =   297.95  PRESS =     0.
>  Etot   =     -3589.6842  EKtot   =       501.4564  EPtot      =     -4091.1407
184c184
<  Etot   =     -3589.6846  EKtot   =       501.4950  EPtot      =     -4091.1796
>  BOND   =       169.5791  ANGLE   =       333.2399  DIHED      =       428.4445
185c185
<  BOND   =       169.5796  ANGLE   =       333.2384  DIHED      =       428.4150
>  1-4 NB =       160.5444  1-4 EEL =     -2313.7912  VDWAALS    =      -352.9447
186c186
<  1-4 NB =       160.5443  1-4 EEL =     -2313.7906  VDWAALS    =      -352.9443
>  EELEC  =      2188.7285  EGB     =     -4704.9910  RESTRAINT  =         0.
187c187
<  EELEC  =      2188.7250  EGB     =     -4704.9872  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0498
188c188
<  GAMD   =         0.0402
>  ------------------------------------------------------------------------------
189c189
<  ------------------------------------------------------------------------------
>  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   295.61  PRESS =     0.
190c190
<  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   295.69  PRESS =     0.
>  Etot   =     -3589.6878  EKtot   =       497.5627  EPtot      =     -4087.2505
191c191
<  Etot   =     -3589.6892  EKtot   =       497.6884  EPtot      =     -4087.3776
>  BOND   =       171.7028  ANGLE   =       335.8922  DIHED      =       428.1909
192c192
<  BOND   =       171.7054  ANGLE   =       335.8859  DIHED      =       428.0681
>  1-4 NB =       160.3328  1-4 EEL =     -2315.2935  VDWAALS    =      -352.9030
193c193
<  1-4 NB =       160.3322  1-4 EEL =     -2315.2911  VDWAALS    =      -352.9014
>  EELEC  =      2190.7734  EGB     =     -4706.0375  RESTRAINT  =         0.
194c194
<  EELEC  =      2190.7589  EGB     =     -4706.0221  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0913
195c195
<  GAMD   =         0.0864
>  ------------------------------------------------------------------------------
196c196
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
197c197
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   298.76  PRESS =     0.
198c198
<  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   298.78  PRESS =     0.
>  Etot   =     -3589.6618  EKtot   =       502.8561  EPtot      =     -4092.5179
199c199
<  Etot   =     -3589.6620  EKtot   =       502.8895  EPtot      =     -4092.5515
>  BOND   =       168.2000  ANGLE   =       331.9856  DIHED      =       428.8412
200c200
<  BOND   =       168.2006  ANGLE   =       331.9840  DIHED      =       428.8108
>  1-4 NB =       160.8880  1-4 EEL =     -2312.5627  VDWAALS    =      -353.0641
201c201
<  1-4 NB =       160.8878  1-4 EEL =     -2312.5621  VDWAALS    =      -353.0637
>  EELEC  =      2186.1442  EGB     =     -4702.9799  RESTRAINT  =         0.
202c202
<  EELEC  =      2186.1406  EGB     =     -4702.9760  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0297
203c203
<  GAMD   =         0.0265
>  ------------------------------------------------------------------------------
204c204
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
205c205
<       R M S  F L U C T U A T I O N S
>  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =     1.83  PRESS =     0.
206c206
<  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =     1.80  PRESS =     0.
>  Etot   =         0.0222  EKtot   =         3.0799  EPtot      =         3.0597
207c207
<  Etot   =         0.0226  EKtot   =         3.0335  EPtot      =         3.0126
>  BOND   =         2.2442  ANGLE   =         2.3655  DIHED      =         0.4683
208c208
<  BOND   =         2.2450  ANGLE   =         2.3632  DIHED      =         0.5081
>  1-4 NB =         0.4417  1-4 EEL =         1.8336  VDWAALS    =         0.1364
209c209
<  1-4 NB =         0.4419  1-4 EEL =         1.8328  VDWAALS    =         0.1369
>  EELEC  =         3.4423  EGB     =         2.5031  RESTRAINT  =         0.
210c210
<  EELEC  =         3.4379  EGB     =         2.4988  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0359
211c211
<  GAMD   =         0.0335
>  ------------------------------------------------------------------------------
212c212
<  ------------------------------------------------------------------------------
>  NSTEP =       16   TIME(PS) =     130.016  TEMP(K) =   292.35  PRESS =     0.
213c213
<  NSTEP =       16   TIME(PS) =     130.016  TEMP(K) =   292.50  PRESS =     0.
>  Etot   =     -3589.6582  EKtot   =       492.0771  EPtot      =     -4081.7353
214c214
<  Etot   =     -3589.6592  EKtot   =       492.3240  EPtot      =     -4081.9833
>  BOND   =       174.3422  ANGLE   =       339.3743  DIHED      =       428.1882
215c215
<  BOND   =       174.3487  ANGLE   =       339.3613  DIHED      =       427.9177
>  1-4 NB =       160.1658  1-4 EEL =     -2316.8592  VDWAALS    =      -352.9431
216c216
<  1-4 NB =       160.1643  1-4 EEL =     -2316.8538  VDWAALS    =      -352.9396
>  EELEC  =      2192.3652  EGB     =     -4706.4606  RESTRAINT  =         0.
217c217
<  EELEC  =      2192.3330  EGB     =     -4706.4268  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0918
218c218
<  GAMD   =         0.1119
>  ------------------------------------------------------------------------------
219c219
<  ------------------------------------------------------------------------------
>  NSTEP =       17   TIME(PS) =     130.017  TEMP(K) =   288.44  PRESS =     0.
220c220
<  NSTEP =       17   TIME(PS) =     130.017  TEMP(K) =   288.65  PRESS =     0.
>  Etot   =     -3589.5857  EKtot   =       485.4894  EPtot      =     -4075.0751
221c221
<  Etot   =     -3589.5873  EKtot   =       485.8497  EPtot      =     -4075.4370
>  BOND   =       177.4110  ANGLE   =       343.4326  DIHED      =       428.3255
222c222
<  BOND   =       177.4221  ANGLE   =       343.4147  DIHED      =       427.9103
>  1-4 NB =       160.0033  1-4 EEL =     -2318.4121  VDWAALS    =      -353.0779
223c223
<  1-4 NB =       160.0008  1-4 EEL =     -2318.4031  VDWAALS    =      -353.0723
>  EELEC  =      2193.3885  EGB     =     -4706.2136  RESTRAINT  =         0.
224c224
<  EELEC  =      2193.3381  EGB     =     -4706.1608  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0677
225c225
<  GAMD   =         0.1132
>  ------------------------------------------------------------------------------
226c226
<  ------------------------------------------------------------------------------
>  NSTEP =       18   TIME(PS) =     130.018  TEMP(K) =   284.57  PRESS =     0.
227c227
<  NSTEP =       18   TIME(PS) =     130.018  TEMP(K) =   284.81  PRESS =     0.
>  Etot   =     -3589.4821  EKtot   =       478.9773  EPtot      =     -4068.4594
228c228
<  Etot   =     -3589.4847  EKtot   =       479.3824  EPtot      =     -4068.8672
>  BOND   =       180.5006  ANGLE   =       347.5101  DIHED      =       428.3910
229c229
<  BOND   =       180.5154  ANGLE   =       347.4937  DIHED      =       427.9091
>  1-4 NB =       159.8060  1-4 EEL =     -2319.8714  VDWAALS    =      -353.3050
230c230
<  1-4 NB =       159.8029  1-4 EEL =     -2319.8591  VDWAALS    =      -353.2979
>  EELEC  =      2193.7505  EGB     =     -4705.2986  RESTRAINT  =         0.
231c231
<  EELEC  =      2193.6881  EGB     =     -4705.2329  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0575
232c232
<  GAMD   =         0.1134
>  ------------------------------------------------------------------------------
233c233
<  ------------------------------------------------------------------------------
>  NSTEP =       19   TIME(PS) =     130.019  TEMP(K) =   281.69  PRESS =     0.
234c234
<  NSTEP =       19   TIME(PS) =     130.019  TEMP(K) =   281.90  PRESS =     0.
>  Etot   =     -3589.3826  EKtot   =       474.1330  EPtot      =     -4063.5157
235c235
<  Etot   =     -3589.3834  EKtot   =       474.4822  EPtot      =     -4063.8656
>  BOND   =       182.8974  ANGLE   =       350.8760  DIHED      =       428.2126
236c236
<  BOND   =       182.9142  ANGLE   =       350.8686  DIHED      =       427.7779
>  1-4 NB =       159.5600  1-4 EEL =     -2321.1589  VDWAALS    =      -353.6094
237c237
<  1-4 NB =       159.5570  1-4 EEL =     -2321.1440  VDWAALS    =      -353.6017
>  EELEC  =      2193.3974  EGB     =     -4703.7781  RESTRAINT  =         0.
238c238
<  EELEC  =      2193.3315  EGB     =     -4703.7076  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0872
239c239
<  GAMD   =         0.1385
>  ------------------------------------------------------------------------------
240c240
<  ------------------------------------------------------------------------------
>  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =   280.66  PRESS =     0.
241c241
<  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =   280.81  PRESS =     0.
>  Etot   =     -3589.3231  EKtot   =       472.3994  EPtot      =     -4061.7226
242c242
<  Etot   =     -3589.3210  EKtot   =       472.6455  EPtot      =     -4061.9665
>  BOND   =       183.7665  ANGLE   =       352.8719  DIHED      =       427.7818
243c243
<  BOND   =       183.7840  ANGLE   =       352.8762  DIHED      =       427.4639
>  1-4 NB =       159.2906  1-4 EEL =     -2322.2015  VDWAALS    =      -353.9675
244c244
<  1-4 NB =       159.2880  1-4 EEL =     -2322.1842  VDWAALS    =      -353.9601
>  EELEC  =      2192.3210  EGB     =     -4701.7699  RESTRAINT  =         0.
245c245
<  EELEC  =      2192.2566  EGB     =     -4701.6994  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.1846
246c246
<  GAMD   =         0.2086
>  ------------------------------------------------------------------------------
247c247
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
248c248
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =   285.54  PRESS =     0.
249c249
<  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =   285.74  PRESS =     0.
>  Etot   =     -3589.4863  EKtot   =       480.6153  EPtot      =     -4070.1016
250c250
<  Etot   =     -3589.4871  EKtot   =       480.9368  EPtot      =     -4070.4239
>  BOND   =       179.7835  ANGLE   =       346.8130  DIHED      =       428.1798
251c251
<  BOND   =       179.7969  ANGLE   =       346.8029  DIHED      =       427.7958
>  1-4 NB =       159.7651  1-4 EEL =     -2319.7006  VDWAALS    =      -353.3806
252c252
<  1-4 NB =       159.7626  1-4 EEL =     -2319.6888  VDWAALS    =      -353.3743
>  EELEC  =      2193.0445  EGB     =     -4704.7041  RESTRAINT  =         0.
253c253
<  EELEC  =      2192.9895  EGB     =     -4704.6455  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0978
254c254
<  GAMD   =         0.1371
>  ------------------------------------------------------------------------------
255c255
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
256c256
<       R M S  F L U C T U A T I O N S
>  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =     4.34  PRESS =     0.
257c257
<  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =     4.34  PRESS =     0.
>  Etot   =         0.1239  EKtot   =         7.3121  EPtot      =         7.4345
258c258
<  Etot   =         0.1249  EKtot   =         7.3025  EPtot      =         7.4258
>  BOND   =         3.5017  ANGLE   =         4.9085  DIHED      =         0.2123
259c259
<  BOND   =         3.5058  ANGLE   =         4.9142  DIHED      =         0.1739
>  1-4 NB =         0.3119  1-4 EEL =         1.9049  VDWAALS    =         0.3703
260c260
<  1-4 NB =         0.3122  1-4 EEL =         1.9007  VDWAALS    =         0.3690
>  EELEC  =         0.5876  EGB     =         1.7427  RESTRAINT  =         0.
261c261
<  EELEC  =         0.5822  EGB     =         1.7535  RESTRAINT  =         0.
>  EGAMD_BOOST  =         0.0452
262c262
<  GAMD   =         0.0371
>  ------------------------------------------------------------------------------
263c263
<  ------------------------------------------------------------------------------
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         20      429.1601      424.0149      428.1798        0.2123        1.0000        0.1944      429.1601
264c264
<  NSTEP =       21   TIME(PS) =     130.021  TEMP(K) =   282.05  PRESS =     0.
>  NSTEP =       21   TIME(PS) =     130.021  TEMP(K) =   281.93  PRESS =     0.
265c265
<  Etot   =     -3589.3229  EKtot   =       474.7306  EPtot      =     -4064.0536
>  Etot   =     -3589.3237  EKtot   =       474.5354  EPtot      =     -4063.8591
269c269
<  GAMD   =         0.3270
>  EGAMD_BOOST  =         0.3459
276c276
<  GAMD   =         0.4541
>  EGAMD_BOOST  =         0.4762
283c283
<  GAMD   =         0.5096
>  EGAMD_BOOST  =         0.4542
287c287
<  BOND   =       166.5986  ANGLE   =       347.2506  DIHED      =       426.7074
>  BOND   =       166.5734  ANGLE   =       347.2782  DIHED      =       427.4556
290c290
<  GAMD   =         0.4361
>  EGAMD_BOOST  =         0.2823
292c292
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   300.20  PRESS =     0.
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   299.81  PRESS =     0.
293c293
<  Etot   =     -3589.7915  EKtot   =       505.2761  EPtot      =     -4095.0675
>  Etot   =     -3589.7915  EKtot   =       504.6219  EPtot      =     -4094.4134
294c294
<  BOND   =       160.6228  ANGLE   =       345.3884  DIHED      =       427.2494
>  BOND   =       160.5945  ANGLE   =       345.4234  DIHED      =       428.1544
297c297
<  GAMD   =         0.2646
>  EGAMD_BOOST  =         0.0983
301c301
<  Etot   =     -3589.5393  EKtot   =       489.5087  EPtot      =     -4079.0480
>  Etot   =     -3589.5393  EKtot   =       489.1121  EPtot      =     -4078.6514
302c302
<  BOND   =       172.3105  ANGLE   =       349.4850  DIHED      =       426.8318
>  BOND   =       172.2880  ANGLE   =       349.4968  DIHED      =       427.3656
305c305
<  GAMD   =         0.3983
>  EGAMD_BOOST  =         0.3314
309c309
<  Etot   =         0.1722  EKtot   =        11.1212  EPtot      =        11.2932
>  Etot   =         0.1728  EKtot   =        10.9502  EPtot      =        11.1227
313c313
<  GAMD   =         0.0893
>  EGAMD_BOOST  =         0.1364
316c316
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   296.07  PRESS =     0.
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   295.98  PRESS =     0.
321c321
<  GAMD   =         0.1124
>  EGAMD_BOOST  =         0.0918
329c329
<  GAMD   =         0.1584
>  EGAMD_BOOST  =         0.1415
### Maximum absolute error in matching lines = 1,00e+00 at line 264 field 9
### Maximum relative error in matching lines = 1,00e-01 at line 309 field 6
---------------------------------------
possible FAILURE:  check pmemd.gb.gamd3.dif
/home/samanta/build/amber20/test/gamd/rna_gb
18c18
< set default iED = iE
> --------------------------------------------------------------------------------
19c19
< set default iEP = iE
>    1.  RESOURCE   USE:
21c21
<    1.  RESOURCE   USE:
>  NATOM  =     640 NTYPES =      14 NBONH =     220 MBONA  =     468
22c22
< --------------------------------------------------------------------------------
>  NTHETH =     500 MTHETA =     726 NPHIH =     918 MPHIA  =    1226
23c23
<  NATOM  =     640 NTYPES =      14 NBONH =     220 MBONA  =     468
>  NHPARM =       0 NPARM  =       0 NNB   =    3568 NRES   =      20
24c24
<  NTHETH =     500 MTHETA =     726 NPHIH =     918 MPHIA  =    1226
>  NBONA  =     468 NTHETA =     726 NPHIA =    1226 NUMBND =      35
25c25
<  NHPARM =       0 NPARM  =       0 NNB   =    3568 NRES   =      20
>  NUMANG =      72 NPTRA  =      33 NATYP =      24 NPHB   =       0
26c26
<  NBONA  =     468 NTHETA =     726 NPHIA =    1226 NUMBND =      35
>  IFBOX  =       0 NMXRS  =      35 IFCAP =       0 NEXTRA =       0
27c27
<  NUMANG =      72 NPTRA  =      33 NATYP =      24 NPHB   =       0
>  NCOPY  =       0
28c28
<  IFBOX  =       0 NMXRS  =      35 IFCAP =       0 NEXTRA =       0
> --------------------------------------------------------------------------------
29c29
<  NCOPY  =       0
>    2.  CONTROL  DATA  FOR  THE  RUN
31c31
<    2.  CONTROL  DATA  FOR  THE  RUN
> simple RNA example
32c32
< --------------------------------------------------------------------------------
> General flags:
33c33
< simple RNA example
>      imin    =       0, nmropt  =       0
34c34
< General flags:
> Nature and format of input:
35c35
<      imin    =       0, nmropt  =       0
>      ntx     =       5, irest   =       1, ntrx    =       1
36c36
< Nature and format of input:
> Nature and format of output:
37c37
<      ntx     =       5, irest   =       1, ntrx    =       1
>      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
38c38
< Nature and format of output:
>      iwrap   =       0, ntwx    =       1, ntwv    =       0, ntwe    =       0
39c39
<      ntxo    =       2, ntpr    =       1, ntrx    =       1, ntwr    =       1
>      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
40c40
<      iwrap   =       0, ntwx    =       1, ntwv    =       0, ntwe    =       0
> Potential function:
41c41
<      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
>      ntf     =       2, ntb     =       0, igb     =       1, nsnb    =      25
42c42
< Potential function:
>      ipol    =       0, gbsa    =       0, iesp    =       0
43c43
<      ntf     =       2, ntb     =       0, igb     =       1, nsnb    =      25
>      dielc   =   1.00000, cut     =9999.00000, intdiel =   1.00000
44c44
<      ipol    =       0, gbsa    =       0, iesp    =       0
>      saltcon =   0.10000, offset  =   0.09000, gbalpha=    1.00000
45c45
<      dielc   =   1.00000, cut     =9999.00000, intdiel =   1.00000
>      gbbeta  =   0., gbgamma =   0., surften =   0.00500
46c46
<      saltcon =   0.10000, offset  =   0.09000, gbalpha=    1.00000
>      rdt     =   0., rgbmax  =  25.00000  extdiel =  78.50000
47c47
<      gbbeta  =   0., gbgamma =   0., surften =   0.00500
>      alpb  =        0
48c48
<      rdt     =   0., rgbmax  =  25.00000  extdiel =  78.50000
> Frozen or restrained atoms:
49c49
<      alpb  =        0
>      ibelly  =       0, ntr     =       0
50c50
< Frozen or restrained atoms:
> Molecular dynamics:
51c51
<      ibelly  =       0, ntr     =       0
>      nstlim  =        25, nscm    =      1000, nrespa  =         1
52c52
< Molecular dynamics:
>      t       =   0., dt      =   0.00100, vlimit  =  20.00000
53c53
<      nstlim  =        25, nscm    =      1000, nrespa  =         1
> SHAKE:
54c54
<      t       =   0., dt      =   0.00100, vlimit  =  20.00000
>      ntc     =       2, jfastw  =       0
55c55
< SHAKE:
>      tol     =   0.
56c56
<      ntc     =       2, jfastw  =       0
> --------------------------------------------------------------------------------
57c57
<      tol     =   0.
>    3.  ATOMIC COORDINATES AND VELOCITIES
59c59
<    3.  ATOMIC COORDINATES AND VELOCITIES
> PDB 5DNB, Dickerson decamer
60c60
< --------------------------------------------------------------------------------
>  begin time read from input coords =   130.000 ps
61c61
< PDB 5DNB, Dickerson decamer
>  Number of triangulated 3-point waters found:        0
62c62
<  begin time read from input coords =   130.000 ps
> --------------------------------------------------------------------------------
63c63
<  Number of triangulated 3-point waters found:        0
>    4.  RESULTS
65c65
<    4.  RESULTS
>  | GaMD: Run initial conventional MD with no boost; igamd =          0
66c66
< --------------------------------------------------------------------------------
>  NSTEP =        1   TIME(PS) =     130.001  TEMP(K) =   307.94  PRESS =     0.
67c67
<  NSTEP =        1   TIME(PS) =     130.001  TEMP(K) =   307.94  PRESS =     0.
>  Etot   =     -3589.6894  EKtot   =       518.3091  EPtot      =     -4107.9985
68c68
<  Etot   =     -3589.6894  EKtot   =       518.3091  EPtot      =     -4107.9985
>  BOND   =       169.8648  ANGLE   =       317.5438  DIHED      =       418.4878
69c69
<  BOND   =       169.8648  ANGLE   =       317.5438  DIHED      =       418.4878
>  1-4 NB =       163.4163  1-4 EEL =     -2297.2470  VDWAALS    =      -356.1385
70c70
<  1-4 NB =       163.4163  1-4 EEL =     -2297.2470  VDWAALS    =      -356.1385
>  EELEC  =      2159.3372  EGB     =     -4683.2630  RESTRAINT  =         0.
71c71
<  EELEC  =      2159.3372  EGB     =     -4683.2630  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
72c72
<  ------------------------------------------------------------------------------
>  NSTEP =        2   TIME(PS) =     130.002  TEMP(K) =   306.35  PRESS =     0.
73c73
<  NSTEP =        2   TIME(PS) =     130.002  TEMP(K) =   306.35  PRESS =     0.
>  Etot   =     -3589.6465  EKtot   =       515.6287  EPtot      =     -4105.2752
74c74
<  Etot   =     -3589.6465  EKtot   =       515.6287  EPtot      =     -4105.2752
>  BOND   =       171.3887  ANGLE   =       318.0752  DIHED      =       418.6818
75c75
<  BOND   =       171.3887  ANGLE   =       318.0752  DIHED      =       418.6818
>  1-4 NB =       163.7000  1-4 EEL =     -2298.7545  VDWAALS    =      -355.8601
76c76
<  1-4 NB =       163.7000  1-4 EEL =     -2298.7545  VDWAALS    =      -355.8601
>  EELEC  =      2161.0757  EGB     =     -4683.5820  RESTRAINT  =         0.
77c77
<  EELEC  =      2161.0757  EGB     =     -4683.5820  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
78c78
<  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =     130.003  TEMP(K) =   304.35  PRESS =     0.
79c79
<  NSTEP =        3   TIME(PS) =     130.003  TEMP(K) =   304.35  PRESS =     0.
>  Etot   =     -3589.5913  EKtot   =       512.2599  EPtot      =     -4101.8512
80c80
<  Etot   =     -3589.5913  EKtot   =       512.2599  EPtot      =     -4101.8512
>  BOND   =       172.5508  ANGLE   =       319.3456  DIHED      =       419.4494
81c81
<  BOND   =       172.5508  ANGLE   =       319.3456  DIHED      =       419.4494
>  1-4 NB =       163.8816  1-4 EEL =     -2300.4133  VDWAALS    =      -355.4769
82c82
<  1-4 NB =       163.8816  1-4 EEL =     -2300.4133  VDWAALS    =      -355.4769
>  EELEC  =      2163.0163  EGB     =     -4684.2049  RESTRAINT  =         0.
83c83
<  EELEC  =      2163.0163  EGB     =     -4684.2049  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
84c84
<  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =     130.004  TEMP(K) =   302.44  PRESS =     0.
85c85
<  NSTEP =        4   TIME(PS) =     130.004  TEMP(K) =   302.44  PRESS =     0.
>  Etot   =     -3589.5444  EKtot   =       509.0482  EPtot      =     -4098.5926
86c86
<  Etot   =     -3589.5444  EKtot   =       509.0482  EPtot      =     -4098.5926
>  BOND   =       172.8592  ANGLE   =       321.1321  DIHED      =       420.6865
87c87
<  BOND   =       172.8592  ANGLE   =       321.1321  DIHED      =       420.6865
>  1-4 NB =       163.9345  1-4 EEL =     -2302.0961  VDWAALS    =      -355.0316
88c88
<  1-4 NB =       163.9345  1-4 EEL =     -2302.0961  VDWAALS    =      -355.0316
>  EELEC  =      2165.0633  EGB     =     -4685.1404  RESTRAINT  =         0.
89c89
<  EELEC  =      2165.0633  EGB     =     -4685.1404  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
90c90
<  ------------------------------------------------------------------------------
>  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   301.04  PRESS =     0.
91c91
<  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   301.04  PRESS =     0.
>  Etot   =     -3589.5239  EKtot   =       506.7037  EPtot      =     -4096.2277
92c92
<  Etot   =     -3589.5239  EKtot   =       506.7037  EPtot      =     -4096.2277
>  BOND   =       172.0923  ANGLE   =       323.0747  DIHED      =       422.2625
93c93
<  BOND   =       172.0923  ANGLE   =       323.0747  DIHED      =       422.2625
>  1-4 NB =       163.8501  1-4 EEL =     -2303.6887  VDWAALS    =      -354.5791
94c94
<  1-4 NB =       163.8501  1-4 EEL =     -2303.6887  VDWAALS    =      -354.5791
>  EELEC  =      2167.1494  EGB     =     -4686.3889  RESTRAINT  =         0.
95c95
<  EELEC  =      2167.1494  EGB     =     -4686.3889  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
96c96
<  ------------------------------------------------------------------------------
>       A V E R A G E S   O V E R       5 S T E P S
97c97
<       A V E R A G E S   O V E R       5 S T E P S
>  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   304.42  PRESS =     0.
98c98
<  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =   304.42  PRESS =     0.
>  Etot   =     -3589.5991  EKtot   =       512.3899  EPtot      =     -4101.9890
99c99
<  Etot   =     -3589.5991  EKtot   =       512.3899  EPtot      =     -4101.9890
>  BOND   =       171.7512  ANGLE   =       319.8343  DIHED      =       419.9136
100c100
<  BOND   =       171.7512  ANGLE   =       319.8343  DIHED      =       419.9136
>  1-4 NB =       163.7565  1-4 EEL =     -2300.4399  VDWAALS    =      -355.4172
101c101
<  1-4 NB =       163.7565  1-4 EEL =     -2300.4399  VDWAALS    =      -355.4172
>  EELEC  =      2163.1284  EGB     =     -4684.5158  RESTRAINT  =         0.
102c102
<  EELEC  =      2163.1284  EGB     =     -4684.5158  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
103c103
<  ------------------------------------------------------------------------------
>       R M S  F L U C T U A T I O N S
104c104
<       R M S  F L U C T U A T I O N S
>  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =     2.51  PRESS =     0.
105c105
<  NSTEP =        5   TIME(PS) =     130.005  TEMP(K) =     2.51  PRESS =     0.
>  Etot   =         0.0618  EKtot   =         4.2200  EPtot      =         4.2816
106c106
<  Etot   =         0.0618  EKtot   =         4.2200  EPtot      =         4.2816
>  BOND   =         1.0652  ANGLE   =         2.0378  DIHED      =         1.4057
107c107
<  BOND   =         1.0652  ANGLE   =         2.0378  DIHED      =         1.4057
>  1-4 NB =         0.1871  1-4 EEL =         2.2949  VDWAALS    =         0.5606
108c108
<  1-4 NB =         0.1871  1-4 EEL =         2.2949  VDWAALS    =         0.5606
>  EELEC  =         2.7753  EGB     =         1.1346  RESTRAINT  =         0.
109c109
<  EELEC  =         2.7753  EGB     =         1.1346  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
110c110
<  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =     130.006  TEMP(K) =   300.35  PRESS =     0.
111c111
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =          5    -4096.2277    -4096.2277    -4101.9890        4.2816
>  Etot   =     -3589.5348  EKtot   =       505.5402  EPtot      =     -4095.0750
112c112
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =          5      422.2625      422.2625      419.9136        1.4057
>  BOND   =       170.4131  ANGLE   =       324.8373  DIHED      =       424.0149
113c113
<  NSTEP =        6   TIME(PS) =     130.006  TEMP(K) =   300.35  PRESS =     0.
>  1-4 NB =       163.6359  1-4 EEL =     -2305.1115  VDWAALS    =      -354.1739
114c114
<  Etot   =     -3589.5348  EKtot   =       505.5402  EPtot      =     -4095.0750
>  EELEC  =      2169.2515  EGB     =     -4687.9422  RESTRAINT  =         0.
115c115
<  BOND   =       170.4131  ANGLE   =       324.8373  DIHED      =       424.0149
>  ------------------------------------------------------------------------------
116c116
<  1-4 NB =       163.6359  1-4 EEL =     -2305.1115  VDWAALS    =      -354.1739
>  NSTEP =        7   TIME(PS) =     130.007  TEMP(K) =   300.27  PRESS =     0.
117c117
<  EELEC  =      2169.2515  EGB     =     -4687.9422  RESTRAINT  =         0.
>  Etot   =     -3589.5672  EKtot   =       505.4051  EPtot      =     -4094.9723
118c118
<  ------------------------------------------------------------------------------
>  BOND   =       168.3134  ANGLE   =       326.2290  DIHED      =       425.7542
119c119
<  NSTEP =        7   TIME(PS) =     130.007  TEMP(K) =   300.27  PRESS =     0.
>  1-4 NB =       163.3128  1-4 EEL =     -2306.3333  VDWAALS    =      -353.8540
120c120
<  Etot   =     -3589.5672  EKtot   =       505.4051  EPtot      =     -4094.9723
>  EELEC  =      2171.3896  EGB     =     -4689.7839  RESTRAINT  =         0.
121c121
<  BOND   =       168.3134  ANGLE   =       326.2290  DIHED      =       425.7542
>  ------------------------------------------------------------------------------
122c122
<  1-4 NB =       163.3128  1-4 EEL =     -2306.3333  VDWAALS    =      -353.8540
>  NSTEP =        8   TIME(PS) =     130.008  TEMP(K) =   300.52  PRESS =     0.
123c123
<  EELEC  =      2171.3896  EGB     =     -4689.7839  RESTRAINT  =         0.
>  Etot   =     -3589.6019  EKtot   =       505.8281  EPtot      =     -4095.4300
124c124
<  ------------------------------------------------------------------------------
>  BOND   =       166.4117  ANGLE   =       327.2366  DIHED      =       427.2867
125c125
<  NSTEP =        8   TIME(PS) =     130.008  TEMP(K) =   300.52  PRESS =     0.
>  1-4 NB =       162.9113  1-4 EEL =     -2307.3737  VDWAALS    =      -353.6295
126c126
<  Etot   =     -3589.6019  EKtot   =       505.8281  EPtot      =     -4095.4300
>  EELEC  =      2173.6116  EGB     =     -4691.8848  RESTRAINT  =         0.
127c127
<  BOND   =       166.4117  ANGLE   =       327.2366  DIHED      =       427.2867
>  ------------------------------------------------------------------------------
128c128
<  1-4 NB =       162.9113  1-4 EEL =     -2307.3737  VDWAALS    =      -353.6295
>  NSTEP =        9   TIME(PS) =     130.009  TEMP(K) =   300.80  PRESS =     0.
129c129
<  EELEC  =      2173.6116  EGB     =     -4691.8848  RESTRAINT  =         0.
>  Etot   =     -3589.6265  EKtot   =       506.2854  EPtot      =     -4095.9119
130c130
<  ------------------------------------------------------------------------------
>  BOND   =       165.2043  ANGLE   =       327.9734  DIHED      =       428.4521
131c131
<  NSTEP =        9   TIME(PS) =     130.009  TEMP(K) =   300.80  PRESS =     0.
>  1-4 NB =       162.4663  1-4 EEL =     -2308.2950  VDWAALS    =      -353.4814
132c132
<  Etot   =     -3589.6265  EKtot   =       506.2854  EPtot      =     -4095.9119
>  EELEC  =      2175.9660  EGB     =     -4694.1976  RESTRAINT  =         0.
133c133
<  BOND   =       165.2043  ANGLE   =       327.9734  DIHED      =       428.4521
>  ------------------------------------------------------------------------------
134c134
<  1-4 NB =       162.4663  1-4 EEL =     -2308.2950  VDWAALS    =      -353.4814
>  | GaMD: Apply boost potential after finishing conventional MD; igamd =          3
135c135
<  EELEC  =      2175.9660  EGB     =     -4694.1976  RESTRAINT  =         0.
>  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.88  PRESS =     0.
136c136
<  ------------------------------------------------------------------------------
>  Etot   =     -3589.6330  EKtot   =       506.4182  EPtot      =     -4096.0512
137c137
<  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.88  PRESS =     0.
>  BOND   =       164.8969  ANGLE   =       328.5998  DIHED      =       429.1601
138c138
<  Etot   =     -3589.6330  EKtot   =       506.4182  EPtot      =     -4096.0512
>  1-4 NB =       162.0105  1-4 EEL =     -2309.1834  VDWAALS    =      -353.3738
139c139
<  BOND   =       164.8969  ANGLE   =       328.5998  DIHED      =       429.1601
>  EELEC  =      2178.4722  EGB     =     -4696.6334  RESTRAINT  =         0.
140c140
<  1-4 NB =       162.0105  1-4 EEL =     -2309.1834  VDWAALS    =      -353.3738
>  EGAMD_BOOST  =         0.
141c141
<  EELEC  =      2178.4722  EGB     =     -4696.6334  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
142c142
<  GAMD   =         0.
>       A V E R A G E S   O V E R       5 S T E P S
143c143
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.56  PRESS =     0.
144c144
<       A V E R A G E S   O V E R       5 S T E P S
>  Etot   =     -3589.5927  EKtot   =       505.8954  EPtot      =     -4095.4881
145c145
<  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =   300.56  PRESS =     0.
>  BOND   =       167.0479  ANGLE   =       326.9752  DIHED      =       426.9336
146c146
<  Etot   =     -3589.5927  EKtot   =       505.8954  EPtot      =     -4095.4881
>  1-4 NB =       162.8674  1-4 EEL =     -2307.2594  VDWAALS    =      -353.7025
147c147
<  BOND   =       167.0479  ANGLE   =       326.9752  DIHED      =       426.9336
>  EELEC  =      2173.7382  EGB     =     -4692.0884  RESTRAINT  =         0.
148c148
<  1-4 NB =       162.8674  1-4 EEL =     -2307.2594  VDWAALS    =      -353.7025
>  EGAMD_BOOST  =         0.
149c149
<  EELEC  =      2173.7382  EGB     =     -4692.0884  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
150c150
<  GAMD   =         0.
>       R M S  F L U C T U A T I O N S
151c151
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =     0.24  PRESS =     0.
152c152
<       R M S  F L U C T U A T I O N S
>  Etot   =         0.0370  EKtot   =         0.3991  EPtot      =         0.4329
153c153
<  NSTEP =       10   TIME(PS) =     130.010  TEMP(K) =     0.24  PRESS =     0.
>  BOND   =         2.0667  ANGLE   =         1.3290  DIHED      =         1.8600
154c154
<  Etot   =         0.0370  EKtot   =         0.3991  EPtot      =         0.4329
>  1-4 NB =         0.5807  1-4 EEL =         1.4324  VDWAALS    =         0.2855
155c155
<  BOND   =         2.0667  ANGLE   =         1.3290  DIHED      =         1.8600
>  EELEC  =         3.2569  EGB     =         3.0870  RESTRAINT  =         0.
156c156
<  1-4 NB =         0.5807  1-4 EEL =         1.4324  VDWAALS    =         0.2855
>  EGAMD_BOOST  =         0.
157c157
<  EELEC  =         3.2569  EGB     =         3.0870  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
158c158
<  GAMD   =         0.
>  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10    -4094.9723    -4096.0512    -4095.4881        0.4329
159c159
<  ------------------------------------------------------------------------------
>  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      429.1601      424.0149      426.9336        1.8600
160c160
<  Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP =         10    -4094.9723    -4096.2277    -4095.4881        0.4329
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         10    -4094.9723    -4096.0512    -4095.4881        0.4329        1.0000        0.9268    -4094.9723
161c161
<  Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD =         10      429.1601      422.2625      426.9336        1.8600
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         10      429.1601      424.0149      426.9336        1.8600        1.0000        0.1944      429.1601
163c163
<  Etot   =     -3587.7549  EKtot   =       507.7459  EPtot      =     -4095.5008
>  Etot   =     -3587.1654  EKtot   =       508.2982  EPtot      =     -4095.4635
167c167
<  GAMD   =         0.2278
>  EGAMD_BOOST  =         0.2651
169c169
<  NSTEP =       12   TIME(PS) =     130.012  TEMP(K) =   292.58  PRESS =     0.
>  NSTEP =       12   TIME(PS) =     130.012  TEMP(K) =   291.96  PRESS =     0.
170c170
<  Etot   =     -3583.0502  EKtot   =       492.4502  EPtot      =     -4075.5004
>  Etot   =     -3580.8421  EKtot   =       491.4066  EPtot      =     -4072.2487
171c171
<  BOND   =       174.5967  ANGLE   =       339.6477  DIHED      =       430.6193
>  BOND   =       175.9621  ANGLE   =       341.2396  DIHED      =       430.8410
173c173
<  EELEC  =      2183.9783  EGB     =     -4701.5956  RESTRAINT  =         0.
>  EELEC  =      2184.0131  EGB     =     -4701.6297  RESTRAINT  =         0.
174c174
<  GAMD   =         0.
>  EGAMD_BOOST  =         0.
176c176
<  NSTEP =       13   TIME(PS) =     130.013  TEMP(K) =   282.87  PRESS =     0.
>  NSTEP =       13   TIME(PS) =     130.013  TEMP(K) =   280.68  PRESS =     0.
177c177
<  Etot   =     -3582.8300  EKtot   =       476.1096  EPtot      =     -4058.9396
>  Etot   =     -3580.5788  EKtot   =       472.4268  EPtot      =     -4053.0056
178c178
<  BOND   =       182.2562  ANGLE   =       348.2842  DIHED      =       431.3939
>  BOND   =       184.7345  ANGLE   =       351.1832  DIHED      =       431.8137
181c181
<  GAMD   =         0.
>  EGAMD_BOOST  =         0.
183c183
<  NSTEP =       14   TIME(PS) =     130.014  TEMP(K) =   277.29  PRESS =     0.
>  NSTEP =       14   TIME(PS) =     130.014  TEMP(K) =   274.26  PRESS =     0.
184c184
<  Etot   =     -3582.7702  EKtot   =       466.7254  EPtot      =     -4049.4956
>  Etot   =     -3580.5003  EKtot   =       461.6201  EPtot      =     -4042.1204
185c185
<  BOND   =       186.6238  ANGLE   =       353.5675  DIHED      =       431.7117
>  BOND   =       189.6530  ANGLE   =       357.1602  DIHED      =       432.2838
188c188
<  GAMD   =         0.
>  EGAMD_BOOST  =         0.
190c190
<  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   276.42  PRESS =     0.
>  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   273.43  PRESS =     0.
191c191
<  Etot   =     -3582.8735  EKtot   =       465.2494  EPtot      =     -4048.1229
>  Etot   =     -3580.6147  EKtot   =       460.2241  EPtot      =     -4040.8388
192c192
<  BOND   =       187.2630  ANGLE   =       355.0329  DIHED      =       431.5588
>  BOND   =       190.1549  ANGLE   =       358.5608  DIHED      =       432.2243
195c195
<  GAMD   =         0.
>  EGAMD_BOOST  =         0.
198c198
<  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   286.16  PRESS =     0.
>  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =   284.46  PRESS =     0.
199c199
<  Etot   =     -3583.8558  EKtot   =       481.6561  EPtot      =     -4065.5119
>  Etot   =     -3581.9402  EKtot   =       478.7952  EPtot      =     -4060.7354
200c200
<  BOND   =       179.2274  ANGLE   =       345.1606  DIHED      =       430.9387
>  BOND   =       181.1803  ANGLE   =       347.4828  DIHED      =       431.3145
203c203
<  GAMD   =         0.0456
>  EGAMD_BOOST  =         0.0530
206c206
<  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =     9.65  PRESS =     0.
>  NSTEP =       15   TIME(PS) =     130.015  TEMP(K) =    10.99  PRESS =     0.
207c207
<  Etot   =         1.9518  EKtot   =        16.2484  EPtot      =        17.8952
>  Etot   =         2.6150  EKtot   =        18.4927  EPtot      =        20.6917
208c208
<  BOND   =         8.2604  ANGLE   =         9.5998  DIHED      =         0.8519
>  BOND   =         9.3947  ANGLE   =        10.9611  DIHED      =         1.0834
211c211
<  GAMD   =         0.0911
>  EGAMD_BOOST  =         0.1060
213c213
<  NSTEP =       16   TIME(PS) =     130.016  TEMP(K) =   279.13  PRESS =     0.
>  NSTEP =       16   TIME(PS) =     130.016  TEMP(K) =   277.19  PRESS =     0.
214c214
<  Etot   =     -3583.1430  EKtot   =       469.8259  EPtot      =     -4052.9689
>  Etot   =     -3580.8576  EKtot   =       466.5524  EPtot      =     -4047.4100
215c215
<  BOND   =       185.0480  ANGLE   =       353.4128  DIHED      =       430.9228
>  BOND   =       187.2070  ANGLE   =       356.1969  DIHED      =       431.6200
218c218
<  GAMD   =         0.2722
>  EGAMD_BOOST  =         0.
220c220
<  NSTEP =       17   TIME(PS) =     130.017  TEMP(K) =   281.60  PRESS =     0.
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         16    -4047.4100    -4096.0512    -4095.4881        0.4329        1.0000        0.0206    -4047.4100
221c221
<  Etot   =     -3583.1911  EKtot   =       473.9812  EPtot      =     -4057.1723
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         16      431.6200      424.0149      426.9336        1.8600        1.0000        0.1315      431.6200
222c222
<  BOND   =       183.0088  ANGLE   =       351.8507  DIHED      =       430.1704
>  NSTEP =       17   TIME(PS) =     130.017  TEMP(K) =   282.72  PRESS =     0.
223c223
<  1-4 NB =       160.5958  1-4 EEL =     -2318.5354  VDWAALS    =      -352.6428
>  Etot   =     -3580.9631  EKtot   =       475.8677  EPtot      =     -4056.8308
224c224
<  EELEC  =      2194.2873  EGB     =     -4706.9781  RESTRAINT  =         0.
>  BOND   =       182.7524  ANGLE   =       351.8844  DIHED      =       430.4735
225c225
<  GAMD   =         1.0710
>  1-4 NB =       160.6436  1-4 EEL =     -2318.5513  VDWAALS    =      -352.6062
226c226
<  ------------------------------------------------------------------------------
>  EELEC  =      2194.3783  EGB     =     -4707.0401  RESTRAINT  =         0.
227c227
<  NSTEP =       18   TIME(PS) =     130.018  TEMP(K) =   281.20  PRESS =     0.
>  EGAMD_BOOST  =         1.2347
228c228
<  Etot   =     -3583.2263  EKtot   =       473.2938  EPtot      =     -4056.5201
>  ------------------------------------------------------------------------------
229c229
<  BOND   =       183.6305  ANGLE   =       353.0537  DIHED      =       429.6387
>  NSTEP =       18   TIME(PS) =     130.018  TEMP(K) =   284.23  PRESS =     0.
230c230
<  1-4 NB =       160.3910  1-4 EEL =     -2320.0502  VDWAALS    =      -352.8401
>  Etot   =     -3580.8496  EKtot   =       478.3969  EPtot      =     -4059.2465
231c231
<  EELEC  =      2194.8823  EGB     =     -4706.2432  RESTRAINT  =         0.
>  BOND   =       181.6827  ANGLE   =       351.0882  DIHED      =       429.5951
232c232
<  GAMD   =         1.0171
>  1-4 NB =       160.3807  1-4 EEL =     -2320.0638  VDWAALS    =      -352.8332
233c233
<  ------------------------------------------------------------------------------
>  EELEC  =      2194.9233  EGB     =     -4706.2444  RESTRAINT  =         0.
234c234
<  NSTEP =       19   TIME(PS) =     130.019  TEMP(K) =   277.85  PRESS =     0.
>  EGAMD_BOOST  =         2.2248
235c235
<  Etot   =     -3583.2201  EKtot   =       467.6617  EPtot      =     -4050.8817
>  ------------------------------------------------------------------------------
236c236
<  BOND   =       186.8162  ANGLE   =       357.0158  DIHED      =       429.3565
>  NSTEP =       19   TIME(PS) =     130.019  TEMP(K) =   280.67  PRESS =     0.
237c237
<  1-4 NB =       160.2216  1-4 EEL =     -2321.4503  VDWAALS    =      -353.0825
>  Etot   =     -3581.0403  EKtot   =       472.4138  EPtot      =     -4053.4541
238c238
<  EELEC  =      2194.9052  EGB     =     -4705.0027  RESTRAINT  =         0.
>  BOND   =       185.3510  ANGLE   =       355.4876  DIHED      =       429.2929
239c239
<  GAMD   =         0.3384
>  1-4 NB =       160.2265  1-4 EEL =     -2321.4932  VDWAALS    =      -353.0685
240c240
<  ------------------------------------------------------------------------------
>  EELEC  =      2194.9955  EGB     =     -4705.0330  RESTRAINT  =         0.
241c241
<  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =   274.30  PRESS =     0.
>  EGAMD_BOOST  =         0.7870
242c242
<  Etot   =     -3582.9382  EKtot   =       461.6901  EPtot      =     -4044.6282
>  ------------------------------------------------------------------------------
243c243
<  BOND   =       189.8852  ANGLE   =       361.0811  DIHED      =       429.0902
>  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =   274.54  PRESS =     0.
244c244
<  1-4 NB =       160.0261  1-4 EEL =     -2322.6270  VDWAALS    =      -353.3866
>  Etot   =     -3580.4969  EKtot   =       462.0856  EPtot      =     -4042.5825
245c245
<  EELEC  =      2194.2282  EGB     =     -4703.2532  RESTRAINT  =         0.
>  BOND   =       190.6735  ANGLE   =       361.9670  DIHED      =       429.3264
246c246
<  GAMD   =         0.3278
>  1-4 NB =       160.1011  1-4 EEL =     -2322.7275  VDWAALS    =      -353.3393
247c247
<  ------------------------------------------------------------------------------
>  EELEC  =      2194.4458  EGB     =     -4703.3755  RESTRAINT  =         0.
248c248
<       A V E R A G E S   O V E R       5 S T E P S
>  EGAMD_BOOST  =         0.3458
249c249
<  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =   278.82  PRESS =     0.
>  ------------------------------------------------------------------------------
250c250
<  Etot   =     -3583.1437  EKtot   =       469.2905  EPtot      =     -4052.4343
>       A V E R A G E S   O V E R       5 S T E P S
251c251
<  BOND   =       185.6777  ANGLE   =       355.2828  DIHED      =       429.8357
>  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =   279.87  PRESS =     0.
252c252
<  1-4 NB =       160.4163  1-4 EEL =     -2319.9269  VDWAALS    =      -352.8909
>  Etot   =     -3580.8415  EKtot   =       471.0633  EPtot      =     -4051.9048
253c253
<  EELEC  =      2194.2950  EGB     =     -4705.7293  RESTRAINT  =         0.
>  BOND   =       185.5333  ANGLE   =       355.3248  DIHED      =       430.0616
254c254
<  GAMD   =         0.6053
>  1-4 NB =       160.4647  1-4 EEL =     -2319.9665  VDWAALS    =      -352.8550
255c255
<  ------------------------------------------------------------------------------
>  EELEC  =      2194.4149  EGB     =     -4705.8011  RESTRAINT  =         0.
256c256
<       R M S  F L U C T U A T I O N S
>  EGAMD_BOOST  =         0.9185
257c257
<  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =     2.64  PRESS =     0.
>  ------------------------------------------------------------------------------
258c258
<  Etot   =         0.1069  EKtot   =         4.4438  EPtot      =         4.5337
>       R M S  F L U C T U A T I O N S
259c259
<  BOND   =         2.4783  ANGLE   =         3.3725  DIHED      =         0.6509
>  NSTEP =       20   TIME(PS) =     130.020  TEMP(K) =     3.56  PRESS =     0.
260c260
<  1-4 NB =         0.2859  1-4 EEL =         2.0147  VDWAALS    =         0.3154
>  Etot   =         0.1862  EKtot   =         5.9939  EPtot      =         6.1266
261c261
<  EELEC  =         0.6299  EGB     =         1.4530  RESTRAINT  =         0.
>  BOND   =         3.2192  ANGLE   =         3.8650  DIHED      =         0.8885
262c262
<  GAMD   =         0.3593
>  1-4 NB =         0.3115  1-4 EEL =         2.0388  VDWAALS    =         0.3240
263c263
<  ------------------------------------------------------------------------------
>  EELEC  =         0.5952  EGB     =         1.4484  RESTRAINT  =         0.
264c264
<  NSTEP =       21   TIME(PS) =     130.021  TEMP(K) =   273.15  PRESS =     0.
>  EGAMD_BOOST  =         0.7740
265c265
<  Etot   =     -3582.8293  EKtot   =       459.7541  EPtot      =     -4042.5834
>  ------------------------------------------------------------------------------
266c266
<  BOND   =       190.5761  ANGLE   =       363.3576  DIHED      =       428.7542
>  GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP =         20    -4042.5825    -4096.0512    -4051.9048        6.1266        1.0000        0.0187    -4042.5825
267c267
<  1-4 NB =       159.8053  1-4 EEL =     -2323.4808  VDWAALS    =      -353.7424
>  GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD =         20      431.6200      424.0149      430.0616        0.8885        1.0000        0.1315      431.6200
268c268
<  EELEC  =      2192.8072  EGB     =     -4701.0838  RESTRAINT  =         0.
>  NSTEP =       21   TIME(PS) =     130.021  TEMP(K) =   270.38  PRESS =     0.
269c269
<  GAMD   =         0.4230
>  Etot   =     -3580.2917  EKtot   =       455.0981  EPtot      =     -4035.3899
270c270
<  ------------------------------------------------------------------------------
>  BOND   =       193.6575  ANGLE   =       366.7387  DIHED      =       429.3839
271c271
<  NSTEP =       22   TIME(PS) =     130.022  TEMP(K) =   275.37  PRESS =     0.
>  1-4 NB =       159.9449  1-4 EEL =     -2323.6314  VDWAALS    =      -353.6636
272c272
<  Etot   =     -3582.9130  EKtot   =       463.4957  EPtot      =     -4046.4087
>  EELEC  =      2193.1494  EGB     =     -4701.2980  RESTRAINT  =         0.
273c273
<  BOND   =       187.7872  ANGLE   =       363.2163  DIHED      =       428.4206
>  EGAMD_BOOST  =         0.3287
274c274
<  1-4 NB =       159.6145  1-4 EEL =     -2323.9349  VDWAALS    =      -354.1222
>  ------------------------------------------------------------------------------
275c275
<  EELEC  =      2190.6751  EGB     =     -4698.6268  RESTRAINT  =         0.
>  NSTEP =       22   TIME(PS) =     130.022  TEMP(K) =   270.49  PRESS =     0.
276c276
<  GAMD   =         0.5615
>  Etot   =     -3580.2262  EKtot   =       455.2711  EPtot      =     -4035.4972
277c277
<  ------------------------------------------------------------------------------
>  BOND   =       192.4804  ANGLE   =       368.4473  DIHED      =       429.3921
278c278
<  NSTEP =       23   TIME(PS) =     130.023  TEMP(K) =   279.75  PRESS =     0.
>  1-4 NB =       159.7935  1-4 EEL =     -2324.1221  VDWAALS    =      -354.0189
279c279
<  Etot   =     -3583.0411  EKtot   =       470.8642  EPtot      =     -4053.9053
>  EELEC  =      2191.1247  EGB     =     -4698.9205  RESTRAINT  =         0.
280c280
<  BOND   =       181.9199  ANGLE   =       361.3052  DIHED      =       428.2520
>  EGAMD_BOOST  =         0.3263
281c281
<  1-4 NB =       159.5359  1-4 EEL =     -2323.9400  VDWAALS    =      -354.4914
>  ------------------------------------------------------------------------------
282c282
<  EELEC  =      2187.9157  EGB     =     -4696.0201  RESTRAINT  =         0.
>  NSTEP =       23   TIME(PS) =     130.023  TEMP(K) =   275.33  PRESS =     0.
283c283
<  GAMD   =         1.6174
>  Etot   =     -3580.4661  EKtot   =       463.4257  EPtot      =     -4043.8918
284c284
<  ------------------------------------------------------------------------------
>  BOND   =       186.5278  ANGLE   =       366.6314  DIHED      =       429.3348
285c285
<  NSTEP =       24   TIME(PS) =     130.024  TEMP(K) =   282.51  PRESS =     0.
>  1-4 NB =       159.7043  1-4 EEL =     -2324.1260  VDWAALS    =      -354.3815
286c286
<  Etot   =     -3582.9466  EKtot   =       475.5077  EPtot      =     -4058.4543
>  EELEC  =      2188.4191  EGB     =     -4696.3613  RESTRAINT  =         0.
287c287
<  BOND   =       176.2511  ANGLE   =       360.9555  DIHED      =       428.5796
>  EGAMD_BOOST  =         0.3598
288c288
<  1-4 NB =       159.6917  1-4 EEL =     -2323.5508  VDWAALS    =      -354.7959
>  ------------------------------------------------------------------------------
289c289
<  EELEC  =      2184.7212  EGB     =     -4693.4054  RESTRAINT  =         0.
>  NSTEP =       24   TIME(PS) =     130.024  TEMP(K) =   282.33  PRESS =     0.
290c290
<  GAMD   =         3.0987
>  Etot   =     -3580.6056  EKtot   =       475.2029  EPtot      =     -4055.8085
291c291
<  ------------------------------------------------------------------------------
>  BOND   =       177.1559  ANGLE   =       362.3324  DIHED      =       429.3015
292c292
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   281.97  PRESS =     0.
>  1-4 NB =       159.7550  1-4 EEL =     -2323.6033  VDWAALS    =      -354.7219
293c293
<  Etot   =     -3582.9939  EKtot   =       474.5899  EPtot      =     -4057.5838
>  EELEC  =      2185.1222  EGB     =     -4693.7392  RESTRAINT  =         0.
294c294
<  BOND   =       173.3422  ANGLE   =       364.3784  DIHED      =       429.5459
>  EGAMD_BOOST  =         2.5889
295c295
<  1-4 NB =       160.1501  1-4 EEL =     -2322.8145  VDWAALS    =      -355.0053
>  ------------------------------------------------------------------------------
296c296
<  EELEC  =      2181.2342  EGB     =     -4690.8690  RESTRAINT  =         0.
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   285.43  PRESS =     0.
297c297
<  GAMD   =         2.4543
>  Etot   =     -3580.3194  EKtot   =       480.4256  EPtot      =     -4060.7450
298c298
<  ------------------------------------------------------------------------------
>  BOND   =       170.2039  ANGLE   =       361.2673  DIHED      =       429.7944
299c299
<       A V E R A G E S   O V E R       5 S T E P S
>  1-4 NB =       160.1008  1-4 EEL =     -2322.7165  VDWAALS    =      -354.9713
300c300
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   278.55  PRESS =     0.
>  EELEC  =      2181.5065  EGB     =     -4691.1793  RESTRAINT  =         0.
301c301
<  Etot   =     -3582.9448  EKtot   =       468.8423  EPtot      =     -4051.7871
>  EGAMD_BOOST  =         5.2491
302c302
<  BOND   =       181.9753  ANGLE   =       362.6426  DIHED      =       428.7105
>  ------------------------------------------------------------------------------
303c303
<  1-4 NB =       159.7595  1-4 EEL =     -2323.5442  VDWAALS    =      -354.4314
>       A V E R A G E S   O V E R       5 S T E P S
304c304
<  EELEC  =      2187.4707  EGB     =     -4696.0010  RESTRAINT  =         0.
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   276.79  PRESS =     0.
305c305
<  GAMD   =         1.6310
>  Etot   =     -3580.3818  EKtot   =       465.8847  EPtot      =     -4046.2665
306c306
<  ------------------------------------------------------------------------------
>  BOND   =       184.0051  ANGLE   =       365.0834  DIHED      =       429.4414
307c307
<       R M S  F L U C T U A T I O N S
>  1-4 NB =       159.8597  1-4 EEL =     -2323.6399  VDWAALS    =      -354.3515
308c308
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =     3.69  PRESS =     0.
>  EELEC  =      2187.8644  EGB     =     -4696.2996  RESTRAINT  =         0.
309c309
<  Etot   =         0.0722  EKtot   =         6.2086  EPtot      =         6.2638
>  EGAMD_BOOST  =         1.7705
310c310
<  BOND   =         6.5582  ANGLE   =         1.3029  DIHED      =         0.4497
>  ------------------------------------------------------------------------------
311c311
<  1-4 NB =         0.2146  1-4 EEL =         0.4113  VDWAALS    =         0.4552
>       R M S  F L U C T U A T I O N S
312c312
<  EELEC  =         4.1327  EGB     =         3.6278  RESTRAINT  =         0.
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =     6.14  PRESS =     0.
313c313
<  GAMD   =         1.0426
>  Etot   =         0.1367  EKtot   =        10.3278  EPtot      =        10.3980
314c314
<  ------------------------------------------------------------------------------
>  BOND   =         9.0415  ANGLE   =         2.7778  DIHED      =         0.1796
315c315
<       A V E R A G E S   O V E R      25 S T E P S
>  1-4 NB =         0.1448  1-4 EEL =         0.5144  VDWAALS    =         0.4703
316c316
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   289.70  PRESS =     0.
>  EELEC  =         4.1668  EGB     =         3.5953  RESTRAINT  =         0.
317c317
<  Etot   =     -3585.8272  EKtot   =       487.6149  EPtot      =     -4073.4421
>  EGAMD_BOOST  =         1.9455
318c318
<  BOND   =       177.1359  ANGLE   =       341.9791  DIHED      =       427.2664
>  ------------------------------------------------------------------------------
319c319
<  1-4 NB =       161.6323  1-4 EEL =     -2312.7600  VDWAALS    =      -353.8494
>       A V E R A G E S   O V E R      25 S T E P S
320c320
<  EELEC  =      2181.0350  EGB     =     -4696.3378  RESTRAINT  =         0.
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =   289.22  PRESS =     0.
321c321
<  GAMD   =         0.4564
>  Etot   =     -3584.4711  EKtot   =       486.8057  EPtot      =     -4071.2768
322c322
<  ------------------------------------------------------------------------------
>  BOND   =       177.9036  ANGLE   =       342.9401  DIHED      =       427.5329
323c323
<       R M S  F L U C T U A T I O N S
>  1-4 NB =       161.6784  1-4 EEL =     -2312.7895  VDWAALS    =      -353.8174
324c324
<  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =    11.92  PRESS =     0.
>  EELEC  =      2181.1515  EGB     =     -4696.4248  RESTRAINT  =         0.
325c325
<  Etot   =         3.2135  EKtot   =        20.0597  EPtot      =        23.1199
>  EGAMD_BOOST  =         0.5484
326c326
<  BOND   =         8.4180  ANGLE   =        16.9750  DIHED      =         4.0776
>  ------------------------------------------------------------------------------
327c327
<  1-4 NB =         1.5248  1-4 EEL =         8.5414  VDWAALS    =         1.0601
>       R M S  F L U C T U A T I O N S
328c328
<  EELEC  =        11.5847  EGB     =         8.1119  RESTRAINT  =         0.
>  NSTEP =       25   TIME(PS) =     130.025  TEMP(K) =    12.66  PRESS =     0.
329c329
<  GAMD   =         0.8015
>  Etot   =         4.3755  EKtot   =        21.3128  EPtot      =        25.4309
330c330
<  ------------------------------------------------------------------------------
>  BOND   =         9.4621  ANGLE   =        17.8987  DIHED      =         4.2469
331c331
< --------------------------------------------------------------------------------
>  1-4 NB =         1.4882  1-4 EEL =         8.5748  VDWAALS    =         1.0703
332c332
<    5.  TIMINGS
>  EELEC  =        11.6682  EGB     =         8.1378  RESTRAINT  =         0.
333c333
< --------------------------------------------------------------------------------
>  EGAMD_BOOST  =         1.1724
### Maximum absolute error in matching lines = 3,00e+00 at line 170 field 3
### Maximum relative error in matching lines = 1,00e+00 at line 207 field 3
---------------------------------------
