possible FAILURE:  check mdout.tip5p.dif
/home/users3/cmt/amguo/amber/amber11/test/tip5p
264a265
> es
---------------------------------------
possible FAILURE:  check tgtmd.out.dif
/home/users3/cmt/amguo/amber/amber11/test/tgtmd/PME
252a253
> es
---------------------------------------
possible FAILURE:  check noesy.out.dif
/home/users3/cmt/amguo/amber/amber11/test/noesy
125a126
>  Wnoesy =    1.000
135a137
>  Wnoesy =    1.000
190a193,263
>  ------------------------------------------------------------------------------
>  NOESY Volume analysis:
>  ------------------------------------------------------------------------------
>  Wnoesy =    1.000
>  -------------------------------------------------------------------------------
>     sub mix    Proton 1        Proton 2        Exp.      Calc.     Penalty   ID
>  -------------------------------------------------------------------------------
> noe:   1  1  H8   DG     9   H8   DG     9      0.51199   0.81662   0.30463    0
> noe:   1  1  H1'  DG     9   H1'  DG     9      1.09400   0.90218   0.19182    0
> noe:   1  1  H1'  DC3   10   H1'  DC3   10      1.07212   0.87351   0.19861    0
> noe:   1  1  H2'2 DC     8   H2'2 DC     8      0.84785   0.62735   0.22050    0
> noe:   1  1  H2'2 DC     8   H2'1 DC     8      0.07056   0.17710   0.10654    0
> noe:   1  2  H8   DG     9   H8   DG     9      0.51527   0.67246   0.15718    0
> noe:   1  2  H1'  DG     9   H1'  DG     9      0.92990   0.81556   0.11434    0
> noe:   1  2  H1'  DC3   10   H1'  DC3   10      0.94631   0.76675   0.17956    0
> noe:   1  2  H2'2 DC     8   H2'2 DC     8      0.64546   0.42901   0.21645    0
> noe:   1  2  H2'2 DC     8   H2'1 DC     8      0.11815   0.22929   0.11113    0
> noe:   1  3  H8   DG     9   H8   DG     9      0.43213   0.62602   0.19389    0
> noe:   1  3  H1'  DG     9   H1'  DG     9      0.94084   0.78432   0.15652    0
> noe:   1  3  H1'  DC3   10   H1'  DC3   10      0.92443   0.72988   0.19455    0
> noe:   1  3  H2'2 DC     8   H2'2 DC     8      0.60170   0.38271   0.21899    0
> noe:   1  3  H2'2 DC     8   H2'1 DC     8      0.11323   0.23874   0.12551    0
> noe:   1  4  H1'  DC3   10   H1'  DC3   10      0.79862   0.60168   0.19694    0
> noe:   1  4  H2'2 DC     8   H2'2 DC     8      0.43104   0.26047   0.17057    0
> noe:   2  1  H1'  DC     2   H1'  DC     2      1.01742   0.87834   0.13908    0
> noe:   2  2  H1'  DC     2   H1'  DC     2      0.90802   0.77369   0.13433    0
> noe:   2  3  H1'  DC     2   H1'  DC     2      0.86973   0.73683   0.13290    0
> noe:   2  3  H2'2 DC     2   H2'1 DC     2      0.14386   0.25078   0.10692    0
> noe:   2  4  H1'  DC     2   H1'  DC     2      0.74392   0.60746   0.13646    0
> noe:   3  1  H8   DA     6   H8   DA     6      0.54700   0.87311   0.32611    0
> noe:   3  1  H1'  DT     5   H1'  DT     5      0.99007   0.86703   0.12304    0
> noe:   3  1  H73  DT     4   H73  DT     4      2.62013   2.74983   0.12970    0
> noe:   3  1  H2'2 DT     5   H2'2 DT     5      0.83691   0.62057   0.21634    0
> noe:   3  2  H6   DT     5   H6   DT     5      0.63999   0.53895   0.10104    0
> noe:   3  2  H8   DA     6   H8   DA     6      0.49722   0.76546   0.26824    0
> noe:   3  2  H1'  DT     5   H1'  DT     5      0.86426   0.75390   0.11036    0
> noe:   3  2  H2'2 DT     5   H2'2 DT     5      0.59623   0.42846   0.16777    0
> noe:   3  3  H6   DT     5   H6   DT     5      0.59623   0.48398   0.11225    0
> noe:   3  3  H8   DA     6   H8   DA     6      0.46057   0.72771   0.26714    0
> noe:   3  3  H1'  DT     5   H1'  DT     5      0.83691   0.71416   0.12275    0
> noe:   3  3  H73  DT     4   H73  DT     4      2.33569   2.44186   0.10617    0
> noe:   3  3  H2'2 DT     5   H2'2 DT     5      0.59076   0.38725   0.20351    0
> noe:   3  4  H6   DT     5   H6   DT     5      0.44690   0.31937   0.12753    0
> noe:   3  4  H8   DA     6   H8   DA     6      0.38071   0.59609   0.21538    0
> noe:   3  4  H1'  DT     5   H1'  DT     5      0.70016   0.57634   0.12382    0
> noe:   3  4  H2'2 DT     5   H2'2 DT     5      0.39275   0.26653   0.12622    0
> noe:   4  1  H8   DA     7   H8   DA     7      0.58529   0.89698   0.31169    0
> noe:   4  1  H1'  DA     6   H1'  DA     6      1.13776   0.89661   0.24115    0
> noe:   4  1  H2   DA     6   H2   DA     6      0.76033   0.97912   0.21879    0
> noe:   4  2  H8   DA     7   H8   DA     7      0.54098   0.80614   0.26515    0
> noe:   4  2  H1'  DA     6   H1'  DA     6      0.91349   0.80585   0.10764    0
> noe:   4  2  H2   DA     6   H2   DA     6      0.73845   0.95873   0.22028    0
> noe:   4  3  H8   DA     7   H8   DA     7      0.47972   0.77338   0.29366    0
> noe:   4  3  H1'  DA     6   H1'  DA     6      0.95725   0.77329   0.18396    0
> noe:   4  3  H2   DA     6   H2   DA     6      0.72204   0.95072   0.22868    0
> noe:   4  4  H8   DA     7   H8   DA     7      0.40478   0.65583   0.25105    0
> noe:   4  4  H2   DA     6   H2   DA     6      0.70563   0.91937   0.21374    0
>                                                   Total NOESY penalty:   12.57
>                         #   Pearson r  rms error   R1      Rr
>  ---------------------------------------------------------------------------
> Full  Correlation: =    94   0.92597   0.06560   0.29975   0.04521
> Intra Correlation: =    94   0.92597   0.06560   0.29975   0.04521
> Inter Correlation: =     0   0.   0.   0.   0.
> >0.1  Correlation: =    30   0.87470   0.11173   0.31564   0.05980
> 0.05-0.1 Correl  : =    48   0.41449   0.02376   0.24344   0.03519
> 0.025-0.05 Correl: =    16  -0.18835   0.01348   0.37522   0.05221
> <0.025 Correlation:=     0   0.   0.   0.   0.
>          1 Correl: =    20   0.94193   0.04042   0.56321   0.05968
>          2 Correl: =    23   0.94009   0.07064   0.29476   0.03872
>          3 Correl: =    24   0.93485   0.08036   0.32589   0.04767
>          4 Correl: =    27   0.90635   0.06147   0.23277   0.03563
---------------------------------------
possible FAILURE:  check bintraj.out.dif
/home/users3/cmt/amguo/amber/amber11/test/bintraj
2c2
<           Amber 10 SANDER                              2008
---
>           Amber 11 SANDER                              2010
---------------------------------------
possible FAILURE:  check rem.log.dif
/home/users3/cmt/amguo/amber/amber11/test/rem_gb_2rep
1,21d0
< # Replica Exchange log file
< # numexchg is          5
< # REMD filenames:
< #   remlog= rem.log
< #   remtype= rem.type
< # Rep#, Velocity Scaling, T, Eptot, Temp0, NewTemp0, Success rate (i,i+1), ResStruct#
< # exchange        1
<  1      1.08      0.    -10.46    300.00    350.00      0.      -1
<  2      0.93      0.    -10.46    350.00    300.00      2.00      -1
< # exchange        2
<  1     -1.00    318.65     -7.61    350.00    350.00      1.00      -1
<  2     -1.00    249.51    -12.46    300.00    300.00      0.      -1
< # exchange        3
<  1      0.93    298.84     -6.74    350.00    300.00      1.33      -1
<  2      1.08    253.72     -8.38    300.00    350.00      0.      -1
< # exchange        4
<  1      1.08    269.84     -2.33    300.00    350.00      0.50      -1
<  2      0.93    363.95    -10.62    350.00    300.00      1.00      -1
< # exchange        5
<  1     -1.00    258.26      2.16    350.00    350.00      0.80      -1
<  2     -1.00    259.07    -13.36    300.00    300.00      0.40      -1
---------------------------------------
possible FAILURE:  check rem.out.000.dif
/home/users3/cmt/amguo/amber/amber11/test/rem_gb_2rep
1,160d0
<           -------------------------------------------------------
<           Amber 11 SANDER                              2010
<           -------------------------------------------------------
<   [-O]verwriting output
< File Assignments:
<  Here is the input file:
< Title Line
<  &cntrl
<         imin = 0, nstlim = 100, dt = 0.002,
<         ntx = 5, tempi = 0., temp0 = 300.0,
<         ntt = 3, tol = 0.000001, gamma_ln = 1.0,
<         ntc = 2, ntf = 1, ntb = 0,
<         ntwx = 500, ntwe = 0, ntwr =500, ntpr = 100,
<         cut = 99.0,
<         ntr = 0, tautp = 0.1, offset = 0.09,
<         nscm = 500, igb = 5, irest=1,
<         ntave = 0, numexchg=5,
<  &end
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  NATOM  =      42 NTYPES =       7 NBONH =      22 MBONA  =      19
<  NTHETH =      47 MTHETA =      25 NPHIH =      81 MPHIA  =      66
<  NHPARM =       0 NPARM  =       0 NNB   =     205 NRES   =       5
<  NBONA  =      19 NTHETA =      25 NPHIA =      66 NUMBND =       8
<  NUMANG =      16 NPTRA  =      19 NATYP =       7 NPHB   =       0
<  IFBOX  =       0 NMXRS  =      10 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< ACE
< General flags:
<      imin    =       0, nmropt  =       0
< Replica exchange
<      numexchg=       5, rem=       1
< Nature and format of input:
<      ntx     =       5, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       1, ntpr    =     100, ntrx    =       1, ntwr    =     500
<      iwrap   =       0, ntwx    =     500, ntwv    =       0, ntwe    =       0
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       1, ntb     =       0, igb     =       5, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.00000, cut     =  99.00000, intdiel =   1.00000
<      saltcon =   0., offset  =   0.09000, gbalpha=    1.00000
<      gbbeta  =   0.80000, gbgamma =   4.85100, surften =   0.00500
<      rdt     =   0., rgbmax  =  25.00000  extdiel =  78.50000
<      alpb  =        0
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =       100, nscm    =       500, nrespa  =         1
<      t       =   0., dt      =   0.00200, vlimit  =  20.00000
< Langevin dynamics temperature regulation:
<      ig      =   71277
<      temp0   = 300.00000, tempi   =   0., gamma_ln=   1.00000
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< ACE
<  begin time read from input coords =   100.000 ps
<  Number of triangulated 3-point waters found:        0
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
< REMD: Initializing remlog.
< REMD: Getting initial energy for replica    1
< REMD: Exiting runmd after getting initial energies for replica  1
< REMD: myEptot=        -10.4629 myTargetTemp= 300.00 mytemp=   0.
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          1 RREMD= 0
< Replica          Temp= 300.00 Indx=  1 Rep#=  1 EPot=     -10.46
< Partner          Temp= 350.00 Indx=  2 Rep#=  2 EPot=     -10.46
< Not controlling exchange.
< Rand=       0.597431 MyScaling=       1.08 Success= T
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.00->350.00
< REMD: scaling velocities by    1.080 to match new bath T  350.000
<  NSTEP =      100   TIME(PS) =     100.200  TEMP(K) =   318.65  PRESS =     0.
<  Etot   =        25.7990  EKtot   =        32.9270  EPtot      =        -7.1280
<  BOND   =         8.0090  ANGLE   =        20.4096  DIHED      =        26.3876
<  1-4 NB =         7.5230  1-4 EEL =       177.8777  VDWAALS    =        -5.0204
<  EELEC  =      -210.6515  EGB     =       -31.6630  RESTRAINT  =         0.
<  TEMP0  =       350.0000  REPNUM  =              1  EXCHANGE#  =              1
<  ------------------------------------------------------------------------------
< REMD: myEptot=         -7.6137 myTargetTemp= 350.00 mytemp= 318.65
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          2 RREMD= 0
< Replica          Temp= 350.00 Indx=  2 Rep#=  1 EPot=      -7.61
< Partner          Temp= 300.00 Indx=  1 Rep#=  2 EPot=     -12.46
< Metrop=     0.312865 delta=     0.116198E+1 o_scaling=      -1.00
< Rand=       0.371990 MyScaling=      -1.00 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 350.00->350.00
<  NSTEP =      100   TIME(PS) =     100.400  TEMP(K) =   298.84  PRESS =     0.
<  Etot   =        30.3711  EKtot   =        30.8803  EPtot      =        -0.5092
<  BOND   =        10.5940  ANGLE   =        27.3207  DIHED      =        27.7662
<  1-4 NB =         6.3403  1-4 EEL =       175.2754  VDWAALS    =        -6.0837
<  EELEC  =      -206.4660  EGB     =       -35.2562  RESTRAINT  =         0.
<  TEMP0  =       350.0000  REPNUM  =              1  EXCHANGE#  =              2
<  ------------------------------------------------------------------------------
< REMD: myEptot=         -6.7353 myTargetTemp= 350.00 mytemp= 298.84
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          3 RREMD= 0
< Replica          Temp= 350.00 Indx=  2 Rep#=  1 EPot=      -6.74
< Partner          Temp= 300.00 Indx=  1 Rep#=  2 EPot=      -8.38
< Metrop=     0.675140 delta=     0.392836 o_scaling=       1.08
< Rand=       0.558001 MyScaling=       0.93 Success= T
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 350.00->300.00
< REMD: scaling velocities by    0.926 to match new bath T  300.000
<  NSTEP =      100   TIME(PS) =     100.600  TEMP(K) =   269.84  PRESS =     0.
<  Etot   =        22.9203  EKtot   =        27.8832  EPtot      =        -4.9629
<  BOND   =        10.4430  ANGLE   =        21.9700  DIHED      =        28.8879
<  1-4 NB =         4.5821  1-4 EEL =       180.5348  VDWAALS    =        -5.8191
<  EELEC  =      -205.3901  EGB     =       -40.1715  RESTRAINT  =         0.
<  TEMP0  =       300.0000  REPNUM  =              1  EXCHANGE#  =              3
<  ------------------------------------------------------------------------------
< REMD: myEptot=         -2.3329 myTargetTemp= 300.00 mytemp= 269.84
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          4 RREMD= 0
< Replica          Temp= 300.00 Indx=  1 Rep#=  1 EPot=      -2.33
< Partner          Temp= 350.00 Indx=  2 Rep#=  2 EPot=     -10.62
< Not controlling exchange.
< Rand=       0.564998 MyScaling=       1.08 Success= T
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.00->350.00
< REMD: scaling velocities by    1.080 to match new bath T  350.000
<  NSTEP =      100   TIME(PS) =     100.800  TEMP(K) =   258.26  PRESS =     0.
<  Etot   =        33.1886  EKtot   =        26.6874  EPtot      =         6.5012
<  BOND   =        12.7709  ANGLE   =        26.5470  DIHED      =        31.6058
<  1-4 NB =         5.8581  1-4 EEL =       186.5090  VDWAALS    =        -7.3953
<  EELEC  =      -215.4540  EGB     =       -33.9403  RESTRAINT  =         0.
<  TEMP0  =       350.0000  REPNUM  =              1  EXCHANGE#  =              4
<  ------------------------------------------------------------------------------
< REMD: myEptot=          2.1559 myTargetTemp= 350.00 mytemp= 258.26
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          5 RREMD= 0
< Replica          Temp= 350.00 Indx=  2 Rep#=  1 EPot=       2.16
< Partner          Temp= 300.00 Indx=  1 Rep#=  2 EPot=     -13.36
< Metrop=     0.243235E-1 delta=     0.371631E+1 o_scaling=      -1.00
< Rand=       0.753485 MyScaling=      -1.00 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 350.00->350.00
<  NSTEP =      100   TIME(PS) =     101.000  TEMP(K) =   319.34  PRESS =     0.
<  Etot   =        32.1586  EKtot   =        32.9986  EPtot      =        -0.8401
<  BOND   =        11.1073  ANGLE   =        23.7610  DIHED      =        27.1831
<  1-4 NB =         6.3591  1-4 EEL =       183.6509  VDWAALS    =        -6.5558
<  EELEC  =      -215.0389  EGB     =       -31.3068  RESTRAINT  =         0.
<  TEMP0  =       350.0000  REPNUM  =              1  EXCHANGE#  =              5
<  ------------------------------------------------------------------------------
< REMD: myEptot=         -0.7574 myTargetTemp= 350.00 mytemp= 319.34
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check rem.log.dif
/home/users3/cmt/amguo/amber/amber11/test/rem_gb_4rep
1,31d0
< # Replica Exchange log file
< # numexchg is          5
< # REMD filenames:
< #   remlog= rem.log
< #   remtype= rem.type
< # Rep#, Velocity Scaling, T, Eptot, Temp0, NewTemp0, Success rate (i,i+1), ResStruct#
< # exchange        1
<  1      1.15      0.    -10.46    300.00    400.00      0.      -1
<  2      1.04      0.    -10.46    325.00    350.00      2.00      -1
<  3      0.96      0.    -10.46    350.00    325.00      0.      -1
<  4      0.87      0.    -10.46    400.00    300.00      2.00      -1
< # exchange        2
<  1      0.94    349.57     -4.61    400.00    350.00      1.00      -1
<  2      1.07    279.09     -9.02    350.00    400.00      1.00      -1
<  3     -1.00    247.11    -10.58    325.00    325.00      1.00      -1
<  4     -1.00    215.75    -11.12    300.00    300.00      0.      -1
< # exchange        3
<  1     -1.00    304.62     -7.08    350.00    350.00      0.67      -1
<  2     -1.00    304.02     -1.09    400.00    400.00      0.67      -1
<  3     -1.00    290.99    -13.30    325.00    325.00      0.67      -1
<  4     -1.00    232.60    -16.66    300.00    300.00      0.      -1
< # exchange        4
<  1      1.07    284.39      2.83    350.00    400.00      1.00      -1
<  2      0.94    376.94     -4.84    400.00    350.00      0.50      -1
<  3      0.96    267.95     -9.19    325.00    300.00      0.50      -1
<  4      1.04    304.69    -11.96    300.00    325.00      0.50      -1
< # exchange        5
<  1     -1.00    281.39      6.41    400.00    400.00      0.40      -1
<  2      0.96    294.08     -9.86    350.00    325.00      0.80      -1
<  3     -1.00    263.53     -7.69    300.00    300.00      0.40      -1
<  4      1.04    293.47     -7.82    325.00    350.00      0.80      -1
---------------------------------------
possible FAILURE:  check rem.out.000.dif
/home/users3/cmt/amguo/amber/amber11/test/rem_gb_4rep
1,160d0
<           -------------------------------------------------------
<           Amber 11 SANDER                              2010
<           -------------------------------------------------------
<   [-O]verwriting output
< File Assignments:
<  Here is the input file:
< Title Line
<  &cntrl
<         imin = 0, nstlim = 100, dt = 0.002,
<         ntx = 5, tempi = 0., temp0 = 300.0,
<         ntt = 3, tol = 0.000001, gamma_ln = 1.0,
<         ntc = 2, ntf = 1, ntb = 0,
<         ntwx = 500, ntwe = 0, ntwr =500, ntpr = 100,
<         cut = 99.0,
<         ntr = 0, tautp = 0.1, offset = 0.09,
<         nscm = 500, igb = 5, irest=1,
<         ntave = 0, numexchg=5,
<  &end
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  NATOM  =      42 NTYPES =       7 NBONH =      22 MBONA  =      19
<  NTHETH =      47 MTHETA =      25 NPHIH =      81 MPHIA  =      66
<  NHPARM =       0 NPARM  =       0 NNB   =     205 NRES   =       5
<  NBONA  =      19 NTHETA =      25 NPHIA =      66 NUMBND =       8
<  NUMANG =      16 NPTRA  =      19 NATYP =       7 NPHB   =       0
<  IFBOX  =       0 NMXRS  =      10 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< ACE
< General flags:
<      imin    =       0, nmropt  =       0
< Replica exchange
<      numexchg=       5, rem=       1
< Nature and format of input:
<      ntx     =       5, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       1, ntpr    =     100, ntrx    =       1, ntwr    =     500
<      iwrap   =       0, ntwx    =     500, ntwv    =       0, ntwe    =       0
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       1, ntb     =       0, igb     =       5, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.00000, cut     =  99.00000, intdiel =   1.00000
<      saltcon =   0., offset  =   0.09000, gbalpha=    1.00000
<      gbbeta  =   0.80000, gbgamma =   4.85100, surften =   0.00500
<      rdt     =   0., rgbmax  =  25.00000  extdiel =  78.50000
<      alpb  =        0
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =       100, nscm    =       500, nrespa  =         1
<      t       =   0., dt      =   0.00200, vlimit  =  20.00000
< Langevin dynamics temperature regulation:
<      ig      =   71277
<      temp0   = 300.00000, tempi   =   0., gamma_ln=   1.00000
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< ACE
<  begin time read from input coords =   100.000 ps
<  Number of triangulated 3-point waters found:        0
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
< REMD: Initializing remlog.
< REMD: Getting initial energy for replica    1
< REMD: Exiting runmd after getting initial energies for replica  1
< REMD: myEptot=        -10.4629 myTargetTemp= 300.00 mytemp=   0.
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          1 RREMD= 0
< Replica          Temp= 300.00 Indx=  1 Rep#=  1 EPot=     -10.46
< Partner          Temp= 400.00 Indx=  4 Rep#=  4 EPot=     -10.46
< Not controlling exchange.
< Rand=       0.597431 MyScaling=       1.15 Success= T
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.00->400.00
< REMD: scaling velocities by    1.155 to match new bath T  400.000
<  NSTEP =      100   TIME(PS) =     100.200  TEMP(K) =   349.57  PRESS =     0.
<  Etot   =        31.8519  EKtot   =        36.1220  EPtot      =        -4.2701
<  BOND   =         8.5407  ANGLE   =        21.9650  DIHED      =        26.9722
<  1-4 NB =         7.7321  1-4 EEL =       177.5989  VDWAALS    =        -4.9870
<  EELEC  =      -210.3832  EGB     =       -31.7088  RESTRAINT  =         0.
<  TEMP0  =       400.0000  REPNUM  =              1  EXCHANGE#  =              1
<  ------------------------------------------------------------------------------
< REMD: myEptot=         -4.6098 myTargetTemp= 400.00 mytemp= 349.57
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          2 RREMD= 0
< Replica          Temp= 400.00 Indx=  4 Rep#=  1 EPot=      -4.61
< Partner          Temp= 350.00 Indx=  3 Rep#=  2 EPot=      -9.02
< Metrop=     0.452738 delta=     0.792442 o_scaling=       1.07
< Rand=       0.371990 MyScaling=       0.94 Success= T
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 400.00->350.00
< REMD: scaling velocities by    0.935 to match new bath T  350.000
<  NSTEP =      100   TIME(PS) =     100.400  TEMP(K) =   304.62  PRESS =     0.
<  Etot   =        31.7896  EKtot   =        31.4779  EPtot      =         0.3118
<  BOND   =        10.7577  ANGLE   =        27.8117  DIHED      =        27.6102
<  1-4 NB =         6.4007  1-4 EEL =       175.2573  VDWAALS    =        -6.0337
<  EELEC  =      -206.0772  EGB     =       -35.4149  RESTRAINT  =         0.
<  TEMP0  =       350.0000  REPNUM  =              1  EXCHANGE#  =              2
<  ------------------------------------------------------------------------------
< REMD: myEptot=         -7.0758 myTargetTemp= 350.00 mytemp= 304.62
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          3 RREMD= 0
< Replica          Temp= 350.00 Indx=  3 Rep#=  1 EPot=      -7.08
< Partner          Temp= 325.00 Indx=  2 Rep#=  3 EPot=     -13.30
< Not controlling exchange.
< Rand=       0.558001 MyScaling=      -1.00 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 350.00->350.00
<  NSTEP =      100   TIME(PS) =     100.600  TEMP(K) =   284.39  PRESS =     0.
<  Etot   =        29.2473  EKtot   =        29.3873  EPtot      =        -0.1400
<  BOND   =        11.3408  ANGLE   =        23.9698  DIHED      =        30.7906
<  1-4 NB =         4.4593  1-4 EEL =       180.5578  VDWAALS    =        -5.7771
<  EELEC  =      -205.7131  EGB     =       -39.7680  RESTRAINT  =         0.
<  TEMP0  =       350.0000  REPNUM  =              1  EXCHANGE#  =              3
<  ------------------------------------------------------------------------------
< REMD: myEptot=          2.8300 myTargetTemp= 350.00 mytemp= 284.39
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          4 RREMD= 0
< Replica          Temp= 350.00 Indx=  3 Rep#=  1 EPot=       2.83
< Partner          Temp= 400.00 Indx=  4 Rep#=  2 EPot=      -4.84
< Not controlling exchange.
< Rand=       0.564998 MyScaling=       1.07 Success= T
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 350.00->400.00
< REMD: scaling velocities by    1.069 to match new bath T  400.000
<  NSTEP =      100   TIME(PS) =     100.800  TEMP(K) =   281.39  PRESS =     0.
<  Etot   =        40.3538  EKtot   =        29.0770  EPtot      =        11.2768
<  BOND   =        14.7911  ANGLE   =        28.4763  DIHED      =        31.6214
<  1-4 NB =         6.4997  1-4 EEL =       186.4195  VDWAALS    =        -7.5940
<  EELEC  =      -214.2039  EGB     =       -34.7334  RESTRAINT  =         0.
<  TEMP0  =       400.0000  REPNUM  =              1  EXCHANGE#  =              4
<  ------------------------------------------------------------------------------
< REMD: myEptot=          6.4060 myTargetTemp= 400.00 mytemp= 281.39
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          5 RREMD= 0
< Replica          Temp= 400.00 Indx=  4 Rep#=  1 EPot=       6.41
< Partner          Temp= 300.00 Indx=  1 Rep#=  3 EPot=      -7.69
< Metrop=     0.272075E-2 delta=     0.590685E+1 o_scaling=      -1.00
< Rand=       0.753485 MyScaling=      -1.00 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 400.00->400.00
<  NSTEP =      100   TIME(PS) =     101.000  TEMP(K) =   365.14  PRESS =     0.
<  Etot   =        38.7563  EKtot   =        37.7318  EPtot      =         1.0245
<  BOND   =        11.5550  ANGLE   =        25.1997  DIHED      =        26.6741
<  1-4 NB =         6.6130  1-4 EEL =       183.4585  VDWAALS    =        -6.4552
<  EELEC  =      -213.2134  EGB     =       -32.8072  RESTRAINT  =         0.
<  TEMP0  =       400.0000  REPNUM  =              1  EXCHANGE#  =              5
<  ------------------------------------------------------------------------------
< REMD: myEptot=          2.7624 myTargetTemp= 400.00 mytemp= 365.14
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check rem.log.dif
/home/users3/cmt/amguo/amber/amber11/test/rem_wat
1,21d0
< # Replica Exchange log file
< # numexchg is          5
< # REMD filenames:
< #   remlog= rem.log
< #   remtype= rem.type
< # Rep#, Velocity Scaling, T, Eptot, Temp0, NewTemp0, Success rate (i,i+1), ResStruct#
< # exchange        1
<  1      1.01      0.  -5690.76    300.00    304.00      0.      -1
<  2      0.99      0.  -5690.76    304.00    300.00      2.00      -1
< # exchange        2
<  1     -1.00    292.84  -5657.28    304.00    304.00      1.00      -1
<  2     -1.00    290.69  -5678.14    300.00    300.00      0.      -1
< # exchange        3
<  1      0.99    304.25  -5675.52    304.00    300.00      1.33      -1
<  2      1.01    297.54  -5680.43    300.00    304.00      0.      -1
< # exchange        4
<  1      1.01    304.09  -5681.83    300.00    304.00      0.50      -1
<  2      0.99    311.67  -5720.64    304.00    300.00      1.00      -1
< # exchange        5
<  1      0.99    309.87  -5694.41    304.00    300.00      1.20      -1
<  2      1.01    297.34  -5706.13    300.00    304.00      0.40      -1
---------------------------------------
possible FAILURE:  check rem.out.000.dif
/home/users3/cmt/amguo/amber/amber11/test/rem_wat
---------------------------------------
possible FAILURE:  check rem.log.dif
/home/users3/cmt/amguo/amber/amber11/test/rem_hybrid
1,24d0
< # Replica Exchange log file
< # numexchg is          5
< # HYBRID REMD:
< #   using igb=   1 for exchange energies.
< #   number of closest waters kept=         50
< # REMD filenames:
< #   remlog= rem.log
< #   remtype= rem.type
< # Rep#, Velocity Scaling, T, Eptot, Temp0, NewTemp0, Success rate (i,i+1), ResStruct#
< # exchange        1
<  1      1.05      0.   -615.76    300.00    330.00      0.      -1
<  2      0.95      0.   -615.76    330.00    300.00      2.00      -1
< # exchange        2
<  1     -1.00    306.08   -631.47    330.00    330.00      1.00      -1
<  2     -1.00    287.73   -633.87    300.00    300.00      0.      -1
< # exchange        3
<  1      0.95    315.08   -637.77    330.00    300.00      1.33      -1
<  2      1.05    293.57   -646.02    300.00    330.00      0.      -1
< # exchange        4
<  1     -1.00    304.94   -644.16    300.00    300.00      0.      -1
<  2     -1.00    314.73   -618.46    330.00    330.00      1.00      -1
< # exchange        5
<  1      1.05    305.31   -632.00    300.00    330.00      0.      -1
<  2      0.95    331.82   -634.68    330.00    300.00      1.20      -1
---------------------------------------
possible FAILURE:  check rem.out.000.dif
/home/users3/cmt/amguo/amber/amber11/test/rem_hybrid
---------------------------------------
possible FAILURE:  check md.rdiel.out.dif
/home/users3/cmt/amguo/amber/amber11/test/LES_noPME
211a212
> es
---------------------------------------
possible FAILURE:  check mdout.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/smd2
80,191c80,81
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
<  NCSU :  *  *  *  *  *  *  *  *  S T E E R E D  M.D.  *  *  *  *  *  *  *  *  *
<  NCSU :
<  NCSU : output_file = work.txt
<  NCSU : output_freq = 1 (0.002 ps)
<  NCSU :
<  NCSU : CV #1
<  NCSU :
<  NCSU :  <> path = (-5.000, -4.000, -4.000, -5.000)
<  NCSU :  <> path_mode = LINES
<  NCSU :  <> harm = (100.000)
<  NCSU :  <> harm_mode = SPLINE
<  NCSU :
<  NCSU :   type = 'COS_OF_DIHEDRAL'
<  NCSU :         2 [CH3] ==> 5 [C] ==> 7 [N] ==> 17 [CA]
<  NCSU :         17 [CA] ==> 19 [C] ==> 21 [N] ==> 31 [CA]
<  NCSU :         31 [CA] ==> 33 [C] ==> 35 [N] ==> 45 [CA]
<  NCSU :         45 [CA] ==> 47 [C] ==> 49 [N] ==> 59 [CA]
<  NCSU :         59 [CA] ==> 61 [C] ==> 63 [N] ==> 73 [CA]
<  NCSU :
<  NCSU :  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   275.9  PRESS =     0.
<  Etot   =       167.498  EKtot   =        55.931  EPtot      =       111.566
<  BOND   =        15.856  ANGLE   =        52.262  DIHED      =        86.866
<  1-4 NB =        16.204  1-4 EEL =       287.957  VDWAALS    =       -10.942
<  EELEC  =      -291.170  EGB     =       -49.056  RESTRAINT  =         0.
<  ESURF=         3.587
<  ------------------------------------------------------------------------------
<  NSTEP =      100   TIME(PS) =       0.20  TEMP(K) =   288.4  PRESS =     0.
<  Etot   =       170.703  EKtot   =        58.466  EPtot      =       112.237
<  BOND   =        14.479  ANGLE   =        60.040  DIHED      =        85.796
<  1-4 NB =        14.142  1-4 EEL =       282.783  VDWAALS    =       -11.363
<  EELEC  =      -290.034  EGB     =       -47.146  RESTRAINT  =         0.
<  ESURF=         3.538
<  ------------------------------------------------------------------------------
<  NSTEP =      150   TIME(PS) =       0.30  TEMP(K) =   289.6  PRESS =     0.
<  Etot   =       177.409  EKtot   =        58.700  EPtot      =       118.709
<  BOND   =        13.954  ANGLE   =        52.996  DIHED      =       105.015
<  1-4 NB =        12.674  1-4 EEL =       282.421  VDWAALS    =       -15.502
<  EELEC  =      -290.691  EGB     =       -45.679  RESTRAINT  =         0.
<  ESURF=         3.520
<  ------------------------------------------------------------------------------
<  NSTEP =      200   TIME(PS) =       0.40  TEMP(K) =   302.8  PRESS =     0.
<  Etot   =       180.930  EKtot   =        61.392  EPtot      =       119.537
<  BOND   =        16.571  ANGLE   =        47.313  DIHED      =       107.480
<  1-4 NB =        14.898  1-4 EEL =       286.369  VDWAALS    =       -16.985
<  EELEC  =      -293.655  EGB     =       -45.948  RESTRAINT  =         0.
<  ESURF=         3.492
<  ------------------------------------------------------------------------------
<  NSTEP =      250   TIME(PS) =       0.50  TEMP(K) =   260.8  PRESS =     0.
<  Etot   =       187.155  EKtot   =        52.878  EPtot      =       134.277
<  BOND   =        17.106  ANGLE   =        62.240  DIHED      =       104.764
<  1-4 NB =        15.097  1-4 EEL =       289.554  VDWAALS    =       -16.770
<  EELEC  =      -297.155  EGB     =       -44.072  RESTRAINT  =         0.
<  ESURF=         3.511
<  ------------------------------------------------------------------------------
<  NSTEP =      300   TIME(PS) =       0.60  TEMP(K) =   282.2  PRESS =     0.
<  Etot   =       184.470  EKtot   =        57.203  EPtot      =       127.267
<  BOND   =        17.274  ANGLE   =        55.576  DIHED      =       107.242
<  1-4 NB =        12.291  1-4 EEL =       286.031  VDWAALS    =       -15.517
<  EELEC  =      -294.772  EGB     =       -44.363  RESTRAINT  =         0.
<  ESURF=         3.504
<  ------------------------------------------------------------------------------
<  NSTEP =      350   TIME(PS) =       0.70  TEMP(K) =   330.8  PRESS =     0.
<  Etot   =       182.398  EKtot   =        67.051  EPtot      =       115.347
<  BOND   =        12.971  ANGLE   =        51.792  DIHED      =       101.159
<  1-4 NB =        13.200  1-4 EEL =       285.457  VDWAALS    =       -15.741
<  EELEC  =      -293.399  EGB     =       -43.655  RESTRAINT  =         0.
<  ESURF=         3.562
<  ------------------------------------------------------------------------------
<  NSTEP =      400   TIME(PS) =       0.80  TEMP(K) =   306.1  PRESS =     0.
<  Etot   =       179.599  EKtot   =        62.049  EPtot      =       117.549
<  BOND   =        17.318  ANGLE   =        50.092  DIHED      =       100.902
<  1-4 NB =        14.356  1-4 EEL =       283.526  VDWAALS    =       -14.944
<  EELEC  =      -294.697  EGB     =       -42.557  RESTRAINT  =         0.
<  ESURF=         3.552
<  ------------------------------------------------------------------------------
<  NSTEP =      450   TIME(PS) =       0.90  TEMP(K) =   278.2  PRESS =     0.
<  Etot   =       170.908  EKtot   =        56.406  EPtot      =       114.502
<  BOND   =        19.960  ANGLE   =        61.731  DIHED      =        83.146
<  1-4 NB =        12.867  1-4 EEL =       281.114  VDWAALS    =       -13.570
<  EELEC  =      -291.449  EGB     =       -42.884  RESTRAINT  =         0.
<  ESURF=         3.587
<  ------------------------------------------------------------------------------
<  NSTEP =      500   TIME(PS) =       1.00  TEMP(K) =   274.1  PRESS =     0.
<  Etot   =       170.052  EKtot   =        55.565  EPtot      =       114.486
<  BOND   =         9.989  ANGLE   =        60.643  DIHED      =        86.979
<  1-4 NB =        17.499  1-4 EEL =       282.768  VDWAALS    =       -11.759
<  EELEC  =      -292.414  EGB     =       -42.808  RESTRAINT  =         0.
<  ESURF=         3.588
<  ------------------------------------------------------------------------------
<       A V E R A G E S   O V E R     500 S T E P S
<  NSTEP =      500   TIME(PS) =       1.00  TEMP(K) =   292.9  PRESS =     0.
<  Etot   =       177.055  EKtot   =        59.379  EPtot      =       117.676
<  BOND   =        15.050  ANGLE   =        55.562  DIHED      =        96.278
<  1-4 NB =        14.242  1-4 EEL =       285.024  VDWAALS    =       -14.178
<  EELEC  =      -292.969  EGB     =       -44.879  RESTRAINT  =         0.
<  ESURF=         3.544
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =      500   TIME(PS) =       1.00  TEMP(K) =    22.1  PRESS =     0.
<  Etot   =         7.022  EKtot   =         4.487  EPtot      =         8.281
<  BOND   =         3.063  ANGLE   =         4.489  DIHED      =         9.196
<  1-4 NB =         1.321  1-4 EEL =         2.071  VDWAALS    =         1.785
<  EELEC  =         2.353  EGB     =         2.154  RESTRAINT  =         0.
<  ESURF=         0.037
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---
>  No binary trajectory support in this version
>  reconfigure using the -bintraj flag
---------------------------------------
possible FAILURE:  check work.txt.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/smd2
1,506d0
< #
< # MD time (ps), CV, handle_position, spring_constant, work
< #
<       0.      -4.9587001      -5.0000000     100.0000000       0.
<       0.002      -4.9610631      -4.9940000     100.0000000      -0.0222710
<       0.004      -4.9646120      -4.9880000     100.0000000      -0.0391684
<       0.006      -4.9676187      -4.9820000     100.0000000      -0.0504992
<       0.008      -4.9691569      -4.9760000     100.0000000      -0.0568665
<       0.010      -4.9682595      -4.9700000     100.0000000      -0.0594416
<       0.012      -4.9654447      -4.9640000     100.0000000      -0.0595303
<       0.014      -4.9615480      -4.9580000     100.0000000      -0.0580324
<       0.016      -4.9582880      -4.9520000     100.0000000      -0.0550816
<       0.018      -4.9561859      -4.9460000     100.0000000      -0.0501394
<       0.020      -4.9553622      -4.9400000     100.0000000      -0.0424749
<       0.022      -4.9554082      -4.9340000     100.0000000      -0.0314438
<       0.024      -4.9553536      -4.9280000     100.0000000      -0.0168152
<       0.026      -4.9542937      -4.9220000     100.0000000       0.0010789
<       0.028      -4.9519929      -4.9160000     100.0000000       0.0215649
<       0.030      -4.9476029      -4.9100000     100.0000000       0.0436436
<       0.032      -4.9408643      -4.9040000     100.0000000       0.0659838
<       0.034      -4.9326820      -4.8980000     100.0000000       0.0874477
<       0.036      -4.9225839      -4.8920000     100.0000000       0.1070276
<       0.038      -4.9121661      -4.8860000     100.0000000       0.1240526
<       0.040      -4.9034125      -4.8800000     100.0000000       0.1389262
<       0.042      -4.8968004      -4.8740000     100.0000000       0.1527901
<       0.044      -4.8930715      -4.8680000     100.0000000       0.1671517
<       0.046      -4.8905289      -4.8620000     100.0000000       0.1832319
<       0.048      -4.8868159      -4.8560000     100.0000000       0.2010353
<       0.050      -4.8830582      -4.8500000     100.0000000       0.2201976
<       0.052      -4.8795381      -4.8440000     100.0000000       0.2407765
<       0.054      -4.8779373      -4.8380000     100.0000000       0.2634192
<       0.056      -4.8785853      -4.8320000     100.0000000       0.2893760
<       0.058      -4.8803401      -4.8260000     100.0000000       0.3196536
<       0.060      -4.8830772      -4.8200000     100.0000000       0.3548788
<       0.062      -4.8856901      -4.8140000     100.0000000       0.3953090
<       0.064      -4.8876116      -4.8080000     100.0000000       0.4406995
<       0.066      -4.8883310      -4.8020000     100.0000000       0.4904823
<       0.068      -4.8864751      -4.7960000     100.0000000       0.5435242
<       0.070      -4.8819953      -4.7900000     100.0000000       0.5982653
<       0.072      -4.8760918      -4.7840000     100.0000000       0.6534915
<       0.074      -4.8716335      -4.7780000     100.0000000       0.7092091
<       0.076      -4.8700311      -4.7720000     100.0000000       0.7667085
<       0.078      -4.8724205      -4.7660000     100.0000000       0.8280440
<       0.080      -4.8788636      -4.7600000     100.0000000       0.8956292
<       0.082      -4.8875795      -4.7540000     100.0000000       0.9713622
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<       0.630      -4.3045374      -4.0000000     100.0000000      19.0697776
<       0.632      -4.2946516      -4.0000000     100.0000000      19.0697776
<       0.634      -4.2822018      -4.0000000     100.0000000      19.0697776
<       0.636      -4.2678504      -4.0000000     100.0000000      19.0697776
<       0.638      -4.2537900      -4.0000000     100.0000000      19.0697776
<       0.640      -4.2430402      -4.0000000     100.0000000      19.0697776
<       0.642      -4.2361480      -4.0000000     100.0000000      19.0697776
<       0.644      -4.2316854      -4.0000000     100.0000000      19.0697776
<       0.646      -4.2256472      -4.0000000     100.0000000      19.0697776
<       0.648      -4.2180196      -4.0000000     100.0000000      19.0697776
<       0.650      -4.2091294      -4.0000000     100.0000000      19.0697776
<       0.652      -4.1961629      -4.0000000     100.0000000      19.0697776
<       0.654      -4.1788260      -4.0000000     100.0000000      19.0697776
<       0.656      -4.1599399      -4.0000000     100.0000000      19.0697776
<       0.658      -4.1466299      -4.0000000     100.0000000      19.0697776
<       0.660      -4.1454697      -4.0000000     100.0000000      19.0697776
<       0.662      -4.1609005      -4.0000000     100.0000000      19.0697776
<       0.664      -4.1919619      -4.0000000     100.0000000      19.0697776
<       0.666      -4.2327798      -4.0000000     100.0000000      19.0697776
<       0.668      -4.2759411      -4.0040000     100.0000000      18.9688334
<       0.670      -4.3125460      -4.0100000     100.0000000      18.7964873
<       0.672      -4.3341484      -4.0160000     100.0000000      18.6102789
<       0.674      -4.3392942      -4.0220000     100.0000000      18.4196461
<       0.676      -4.3311983      -4.0280000     100.0000000      18.2334983
<       0.678      -4.3119785      -4.0340000     100.0000000      18.0591452
<       0.680      -4.2884199      -4.0400000     100.0000000      17.9012256
<       0.682      -4.2673909      -4.0460000     100.0000000      17.7602824
<       0.684      -4.2580229      -4.0520000     100.0000000      17.6320582
<       0.686      -4.2619607      -4.0580000     100.0000000      17.5090631
<       0.688      -4.2787423      -4.0640000     100.0000000      17.3834521
<       0.690      -4.2961749      -4.0700000     100.0000000      17.2511769
<       0.692      -4.3075286      -4.0760000     100.0000000      17.1138659
<       0.694      -4.3070496      -4.0820000     100.0000000      16.9768924
<       0.696      -4.2952236      -4.0880000     100.0000000      16.8472104
<       0.698      -4.2768719      -4.0940000     100.0000000      16.7301817
<       0.700      -4.2626307      -4.1000000     100.0000000      16.6265309
<       0.702      -4.2573864      -4.1060000     100.0000000      16.5323257
<       0.704      -4.2613714      -4.1120000     100.0000000      16.4420984
<       0.706      -4.2758450      -4.1180000     100.0000000      16.3499334
<       0.708      -4.2986314      -4.1240000     100.0000000      16.2501904
<       0.710      -4.3224349      -4.1300000     100.0000000      16.1400705
<       0.712      -4.3408431      -4.1360000     100.0000000      16.0208871
<       0.714      -4.3486789      -4.1420000     100.0000000      15.8974304
<       0.716      -4.3396743      -4.1480000     100.0000000      15.7779244
<       0.718      -4.3164636      -4.1540000     100.0000000      15.6716831
<       0.720      -4.2808726      -4.1600000     100.0000000      15.5866822
<       0.722      -4.2408933      -4.1660000     100.0000000      15.5279524
<       0.724      -4.2092773      -4.1720000     100.0000000      15.4943012
<       0.726      -4.1941533      -4.1780000     100.0000000      15.4782720
<       0.728      -4.2033836      -4.1840000     100.0000000      15.4676109
<       0.730      -4.2314577      -4.1900000     100.0000000      15.4493584
<       0.732      -4.2653861      -4.1960000     100.0000000      15.4161053
<       0.734      -4.2948715      -4.2020000     100.0000000      15.3674280
<       0.736      -4.3152391      -4.2080000     100.0000000      15.3073947
<       0.738      -4.3259785      -4.2140000     100.0000000      15.2416294
<       0.740      -4.3315871      -4.2200000     100.0000000      15.1745597
<       0.742      -4.3373100      -4.2260000     100.0000000      15.1076905
<       0.744      -4.3475564      -4.2320000     100.0000000      15.0396306
<       0.746      -4.3645604      -4.2380000     100.0000000      14.9669955
<       0.748      -4.3897805      -4.2440000     100.0000000      14.8852932
<       0.750      -4.4185465      -4.2500000     100.0000000      14.7909951
<       0.752      -4.4456323      -4.2560000     100.0000000      14.6835414
<       0.754      -4.4673709      -4.2620000     100.0000000      14.5650405
<       0.756      -4.4830698      -4.2680000     100.0000000      14.4389082
<       0.758      -4.4920483      -4.2740000     100.0000000      14.3089728
<       0.760      -4.4946955      -4.2800000     100.0000000      14.1791496
<       0.762      -4.4914523      -4.2860000     100.0000000      14.0531052
<       0.764      -4.4830334      -4.2920000     100.0000000      13.9341595
<       0.766      -4.4730692      -4.2980000     100.0000000      13.8243287
<       0.768      -4.4662419      -4.3040000     100.0000000      13.7231354
<       0.770      -4.4633868      -4.3100000     100.0000000      13.6284467
<       0.772      -4.4625553      -4.3160000     100.0000000      13.5384641
<       0.774      -4.4612265      -4.3220000     100.0000000      13.4527295
<       0.776      -4.4569238      -4.3280000     100.0000000      13.3722844
<       0.778      -4.4495559      -4.3340000     100.0000000      13.2989405
<       0.780      -4.4389431      -4.3400000     100.0000000      13.2345907
<       0.782      -4.4259776      -4.3460000     100.0000000      13.1809145
<       0.784      -4.4150891      -4.3520000     100.0000000      13.1379945
<       0.786      -4.4078927      -4.3580000     100.0000000      13.1040999
<       0.788      -4.4054166      -4.3640000     100.0000000      13.0767071
<       0.790      -4.4085914      -4.3700000     100.0000000      13.0527047
<       0.792      -4.4145164      -4.3760000     100.0000000      13.0295723
<       0.794      -4.4232163      -4.3820000     100.0000000      13.0056524
<       0.796      -4.4331492      -4.3880000     100.0000000      12.9797427
<       0.798      -4.4427998      -4.3940000     100.0000000      12.9515580
<       0.800      -4.4545447      -4.4000000     100.0000000      12.9205546
<       0.802      -4.4680949      -4.4060000     100.0000000      12.8855627
<       0.804      -4.4814617      -4.4120000     100.0000000      12.8460957
<       0.806      -4.4932579      -4.4180000     100.0000000      12.8026798
<       0.808      -4.5043306      -4.4240000     100.0000000      12.7560032
<       0.810      -4.5124727      -4.4300000     100.0000000      12.7071622
<       0.812      -4.5177074      -4.4360000     100.0000000      12.6579081
<       0.814      -4.5213563      -4.4420000     100.0000000      12.6095890
<       0.816      -4.5216608      -4.4480000     100.0000000      12.5636838
<       0.818      -4.5187037      -4.4540000     100.0000000      12.5221745
<       0.820      -4.5106892      -4.4600000     100.0000000      12.4875566
<       0.822      -4.5023840      -4.4660000     100.0000000      12.4614346
<       0.824      -4.4964887      -4.4720000     100.0000000      12.4431728
<       0.826      -4.4963003      -4.4780000     100.0000000      12.4303360
<       0.828      -4.5043280      -4.4840000     100.0000000      12.4187475
<       0.830      -4.5209824      -4.4900000     100.0000000      12.4033543
<       0.832      -4.5429366      -4.4960000     100.0000000      12.3799786
<       0.834      -4.5684978      -4.5020000     100.0000000      12.3459482
<       0.836      -4.5940559      -4.5080000     100.0000000      12.3001821
<       0.838      -4.6168832      -4.5140000     100.0000000      12.2435004
<       0.840      -4.6375751      -4.5200000     100.0000000      12.1773628
<       0.842      -4.6539226      -4.5260000     100.0000000      12.1037135
<       0.844      -4.6674650      -4.5320000     100.0000000      12.0246972
<       0.846      -4.6829956      -4.5380000     100.0000000      11.9405590
<       0.848      -4.7013998      -4.5440000     100.0000000      11.8498404
<       0.850      -4.7233373      -4.5500000     100.0000000      11.7506192
<       0.852      -4.7465023      -4.5560000     100.0000000      11.6414673
<       0.854      -4.7704339      -4.5620000     100.0000000      11.5217864
<       0.856      -4.7907813      -4.5680000     100.0000000      11.3924218
<       0.858      -4.8066020      -4.5740000     100.0000000      11.2558068
<       0.860      -4.8159132      -4.5800000     100.0000000      11.1152522
<       0.862      -4.8190359      -4.5860000     100.0000000      10.9745675
<       0.864      -4.8168330      -4.5920000     100.0000000      10.8372068
<       0.866      -4.8107176      -4.5980000     100.0000000      10.7059416
<       0.868      -4.8015071      -4.6040000     100.0000000      10.5828741
<       0.870      -4.7921970      -4.6100000     100.0000000      10.4689628
<       0.872      -4.7841801      -4.6160000     100.0000000      10.3638497
<       0.874      -4.7801702      -4.6220000     100.0000000      10.2659445
<       0.876      -4.7821503      -4.6280000     100.0000000      10.1722484
<       0.878      -4.7903296      -4.6340000     100.0000000      10.0791044
<       0.880      -4.8022025      -4.6400000     100.0000000       9.9835447
<       0.882      -4.8162695      -4.6460000     100.0000000       9.8838031
<       0.884      -4.8303312      -4.6520000     100.0000000       9.7792228
<       0.886      -4.8427185      -4.6580000     100.0000000       9.6703079
<       0.888      -4.8516251      -4.6640000     100.0000000       9.5586048
<       0.890      -4.8567872      -4.6700000     100.0000000       9.4462811
<       0.892      -4.8589383      -4.6760000     100.0000000       9.3353634
<       0.894      -4.8600466      -4.6820000     100.0000000       9.2270679
<       0.896      -4.8624470      -4.6880000     100.0000000       9.1213198
<       0.898      -4.8681479      -4.6940000     100.0000000       9.0167413
<       0.900      -4.8779950      -4.7000000     100.0000000       8.9110984
<       0.902      -4.8913805      -4.7060000     100.0000000       8.8020857
<       0.904      -4.9064610      -4.7120000     100.0000000       8.6881332
<       0.906      -4.9200762      -4.7180000     100.0000000       8.5691721
<       0.908      -4.9305017      -4.7240000     100.0000000       8.4465987
<       0.910      -4.9360604      -4.7300000     100.0000000       8.3228300
<       0.912      -4.9370601      -4.7360000     100.0000000       8.2006939
<       0.914      -4.9348059      -4.7420000     100.0000000       8.0825340
<       0.916      -4.9309943      -4.7480000     100.0000000       7.9697940
<       0.918      -4.9282684      -4.7540000     100.0000000       7.8626152
<       0.920      -4.9277825      -4.7600000     100.0000000       7.7599999
<       0.922      -4.9303875      -4.7660000     100.0000000       7.6603488
<       0.924      -4.9351099      -4.7720000     100.0000000       7.5620996
<       0.926      -4.9412416      -4.7780000     100.0000000       7.4641941
<       0.928      -4.9473764      -4.7840000     100.0000000       7.3662087
<       0.930      -4.9516003      -4.7900000     100.0000000       7.2687156
<       0.932      -4.9527616      -4.7960000     100.0000000       7.1732070
<       0.934      -4.9501528      -4.8020000     100.0000000       7.0817327
<       0.936      -4.9436326      -4.8080000     100.0000000       6.9965970
<       0.938      -4.9340249      -4.8140000     100.0000000       6.9198998
<       0.940      -4.9236089      -4.8200000     100.0000000       6.8528096
<       0.942      -4.9147828      -4.8260000     100.0000000       6.7950921
<       0.944      -4.9088710      -4.8320000     100.0000000       6.7453959
<       0.946      -4.9067932      -4.8380000     100.0000000       6.7016966
<       0.948      -4.9077343      -4.8440000     100.0000000       6.6619383
<       0.950      -4.9105194      -4.8500000     100.0000000       6.6246622
<       0.952      -4.9146198      -4.8560000     100.0000000       6.5889204
<       0.954      -4.9196663      -4.8620000     100.0000000       6.5540345
<       0.956      -4.9252389      -4.8680000     100.0000000       6.5195629
<       0.958      -4.9316168      -4.8740000     100.0000000       6.4851061
<       0.960      -4.9380095      -4.8800000     100.0000000       6.4504182
<       0.962      -4.9431824      -4.8860000     100.0000000       6.4158606
<       0.964      -4.9473437      -4.8920000     100.0000000       6.3821027
<       0.966      -4.9507275      -4.8980000     100.0000000       6.3496814
<       0.968      -4.9531707      -4.9040000     100.0000000       6.3191119
<       0.970      -4.9553990      -4.9100000     100.0000000       6.2907410
<       0.972      -4.9564611      -4.9160000     100.0000000       6.2649829
<       0.974      -4.9559909      -4.9220000     100.0000000       6.2426473
<       0.976      -4.9545507      -4.9280000     100.0000000       6.2244848
<       0.978      -4.9524788      -4.9340000     100.0000000       6.2109759
<       0.980      -4.9507729      -4.9400000     100.0000000       6.2022004
<       0.982      -4.9503707      -4.9460000     100.0000000       6.1976573
<       0.984      -4.9513533      -4.9520000     100.0000000       6.1965400
<       0.986      -4.9540213      -4.9580000     100.0000000       6.1979276
<       0.988      -4.9581577      -4.9640000     100.0000000       6.2008739
<       0.990      -4.9628894      -4.9700000     100.0000000       6.2047597
<       0.992      -4.9677695      -4.9760000     100.0000000       6.2093620
<       0.994      -4.9720206      -4.9820000     100.0000000       6.2148250
<       0.996      -4.9746754      -4.9880000     100.0000000       6.2218162
<       0.998      -4.9756532      -4.9940000     100.0000000       6.2313175
< #
< # <> total work done:     6.231317573
< #
---------------------------------------
possible FAILURE:  check rem.log.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/premd
1,56d0
< # Replica Exchange log file
< # numexchg is         10
< # REMD filenames:
< #   remlog= rem.log
< #   remtype= rem.type
< # Rep#, Velocity Scaling, T, Eptot, Temp0, NewTemp0, Success rate (i,i+1), ResStruct#
< # exchange        1
<  1     -1.00      0. -10152.55    320.00    320.00      0.      -1
<  2     -1.00      0. -10313.68    300.00    300.00      0.      -1
<  3     -1.00      0. -10131.41    330.00    330.00      0.      -1
<  4     -1.00      0. -10184.84    310.00    310.00      0.      -1
< # exchange        2
<  1     -1.00    308.46 -10128.95    320.00    320.00      0.      -1
<  2     -1.00    295.33 -10317.63    300.00    300.00      0.      -1
<  3     -1.00    309.55 -10093.02    330.00    330.00      0.      -1
<  4     -1.00    301.86 -10230.52    310.00    310.00      0.      -1
< # exchange        3
<  1     -1.00    308.74 -10155.85    320.00    320.00      0.      -1
<  2     -1.00    289.65 -10277.29    300.00    300.00      0.      -1
<  3     -1.00    303.44 -10069.64    330.00    330.00      0.      -1
<  4     -1.00    294.86 -10165.38    310.00    310.00      0.      -1
< # exchange        4
<  1     -1.00    313.60 -10164.50    320.00    320.00      0.      -1
<  2     -1.00    285.00 -10250.62    300.00    300.00      0.      -1
<  3     -1.00    307.50 -10076.25    330.00    330.00      0.      -1
<  4     -1.00    291.94 -10166.22    310.00    310.00      0.      -1
< # exchange        5
<  1     -1.00    308.93 -10147.18    320.00    320.00      0.      -1
<  2     -1.00    290.54 -10294.49    300.00    300.00      0.      -1
<  3     -1.00    304.21 -10073.01    330.00    330.00      0.      -1
<  4     -1.00    292.64 -10165.84    310.00    310.00      0.      -1
< # exchange        6
<  1     -1.00    306.64 -10125.62    320.00    320.00      0.      -1
<  2     -1.00    288.34 -10257.34    300.00    300.00      0.      -1
<  3     -1.00    310.27 -10105.01    330.00    330.00      0.      -1
<  4     -1.00    299.16 -10192.37    310.00    310.00      0.      -1
< # exchange        7
<  1     -1.00    302.08 -10095.57    320.00    320.00      0.      -1
<  2     -1.00    283.39 -10240.54    300.00    300.00      0.      -1
<  3     -1.00    306.46 -10081.57    330.00    330.00      0.      -1
<  4     -1.00    296.58 -10186.97    310.00    310.00      0.      -1
< # exchange        8
<  1     -1.00    299.23 -10078.43    320.00    320.00      0.      -1
<  2     -1.00    283.51 -10236.66    300.00    300.00      0.      -1
<  3     -1.00    308.20 -10080.62    330.00    330.00      0.      -1
<  4     -1.00    301.32 -10202.87    310.00    310.00      0.      -1
< # exchange        9
<  1     -1.00    295.30 -10054.41    320.00    320.00      0.      -1
<  2     -1.00    286.07 -10260.96    300.00    300.00      0.      -1
<  3     -1.00    311.45 -10117.38    330.00    330.00      0.      -1
<  4     -1.00    294.79 -10176.27    310.00    310.00      0.      -1
< # exchange       10
<  1     -1.00    298.26 -10079.60    320.00    320.00      0.      -1
<  2     -1.00    285.40 -10245.67    300.00    300.00      0.      -1
<  3     -1.00    309.27 -10081.68    330.00    330.00      0.      -1
<  4     -1.00    298.68 -10194.32    310.00    310.00      0.      -1
---------------------------------------
possible FAILURE:  check ncsu-pmd.log.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/premd
1,73d0
< ********************************************************************************
<                        REPLICA #0 (temp0 = 320.000)
<  MDIN = 'mdin.3'
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ P I N N E D  M.D. ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~
<  NCSU :
<  NCSU : output_file = pmd.3.txt
<  NCSU : output_freq = 1 (0.0020 ps)
<  NCSU :
<  NCSU : CV #1 << anchor : position = 7.000000, strength = 3.000000 >>
<  NCSU :   type = 'R_OF_GYRATION'
<  NCSU :   atoms = (1 [N], 5 [CA], 8 [C], 10 [N], 12 [CA],
<  NCSU :           29 [C], 31 [N], 33 [CA], 41 [C], 43 [N],
<  NCSU :           53 [CA], 55 [C], 57 [N], 59 [CA], 70 [C],
<  NCSU :           72 [N], 74 [CA], 84 [C], 86 [N], 88 [CA],
<  NCSU :           91 [C], 93 [N], 95 [CA], 105 [C], 107 [N],
<  NCSU :           109 [CA], 129 [C], 131 [N], 133 [CA], 136 [C])
<  NCSU :
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~
< ********************************************************************************
<                        REPLICA #1 (temp0 = 300.000)
<  MDIN = 'mdin.1'
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ P I N N E D  M.D. ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~
<  NCSU :
<  NCSU : output_file = pmd.1.txt
<  NCSU : output_freq = 1 (0.0020 ps)
<  NCSU :
<  NCSU : CV #1 << anchor : position = 5.000000, strength = 1.000000 >>
<  NCSU :   type = 'R_OF_GYRATION'
<  NCSU :   atoms = (1 [N], 5 [CA], 8 [C], 10 [N], 12 [CA],
<  NCSU :           29 [C], 31 [N], 33 [CA], 41 [C], 43 [N],
<  NCSU :           53 [CA], 55 [C], 57 [N], 59 [CA], 70 [C],
<  NCSU :           72 [N], 74 [CA], 84 [C], 86 [N], 88 [CA],
<  NCSU :           91 [C], 93 [N], 95 [CA], 105 [C], 107 [N],
<  NCSU :           109 [CA], 129 [C], 131 [N], 133 [CA], 136 [C])
<  NCSU :
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~
< ********************************************************************************
<                        REPLICA #2 (temp0 = 330.000)
<  MDIN = 'mdin.4'
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ P I N N E D  M.D. ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~
<  NCSU :
<  NCSU : output_file = pmd.4.txt
<  NCSU : output_freq = 1 (0.0020 ps)
<  NCSU :
<  NCSU : CV #1 << anchor : position = 8.000000, strength = 4.000000 >>
<  NCSU :   type = 'R_OF_GYRATION'
<  NCSU :   atoms = (1 [N], 5 [CA], 8 [C], 10 [N], 12 [CA],
<  NCSU :           29 [C], 31 [N], 33 [CA], 41 [C], 43 [N],
<  NCSU :           53 [CA], 55 [C], 57 [N], 59 [CA], 70 [C],
<  NCSU :           72 [N], 74 [CA], 84 [C], 86 [N], 88 [CA],
<  NCSU :           91 [C], 93 [N], 95 [CA], 105 [C], 107 [N],
<  NCSU :           109 [CA], 129 [C], 131 [N], 133 [CA], 136 [C])
<  NCSU :
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~
< ********************************************************************************
<                        REPLICA #3 (temp0 = 310.000)
<  MDIN = 'mdin.2'
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ P I N N E D  M.D. ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~
<  NCSU :
<  NCSU : output_file = pmd.2.txt
<  NCSU : output_freq = 1 (0.0020 ps)
<  NCSU :
<  NCSU : CV #1 << anchor : position = 6.000000, strength = 2.000000 >>
<  NCSU :   type = 'R_OF_GYRATION'
<  NCSU :   atoms = (1 [N], 5 [CA], 8 [C], 10 [N], 12 [CA],
<  NCSU :           29 [C], 31 [N], 33 [CA], 41 [C], 43 [N],
<  NCSU :           53 [CA], 55 [C], 57 [N], 59 [CA], 70 [C],
<  NCSU :           72 [N], 74 [CA], 84 [C], 86 [N], 88 [CA],
<  NCSU :           91 [C], 93 [N], 95 [CA], 105 [C], 107 [N],
<  NCSU :           109 [CA], 129 [C], 131 [N], 133 [CA], 136 [C])
<  NCSU :
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~
< ********************************************************************************
---------------------------------------
possible FAILURE:  check pmd.1.txt.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/premd
1,65d0
< # = NCSU%PMD ==================================================================
< #   << anchor(1) : position = 5.00000, strength = 1.00000 >>
< # -----------------------------------------------------------------------------
< # MD time (ps), CV(1:1)
< # =============================================================================
<       0.       7.3651005
<       0.002       7.3640012
<       0.004       7.3629364
<       0.006       7.3617774
<       0.008       7.3604180
<       0.010       7.3588226
<       0.010       7.3588226
<       0.012       7.3570335
<       0.014       7.3551367
<       0.016       7.3532191
<       0.018       7.3513475
<       0.020       7.3495676
<       0.020       7.3495676
<       0.022       7.3478948
<       0.024       7.3463040
<       0.026       7.3447373
<       0.028       7.3431298
<       0.030       7.3414287
<       0.030       7.3414287
<       0.032       7.3395946
<       0.034       7.3375893
<       0.036       7.3353719
<       0.038       7.3329064
<       0.040       7.3301806
<       0.040       7.3301806
<       0.042       7.3272159
<       0.044       7.3240552
<       0.046       7.3207359
<       0.048       7.3172750
<       0.050       7.3136797
<       0.050       7.3136797
<       0.052       7.3099683
<       0.054       7.3061836
<       0.056       7.3023853
<       0.058       7.2986312
<       0.060       7.2949694
<       0.060       7.2949694
<       0.062       7.2914564
<       0.064       7.2881680
<       0.066       7.2851606
<       0.068       7.2824125
<       0.070       7.2798247
<       0.070       7.2798247
<       0.072       7.2772818
<       0.074       7.2747170
<       0.076       7.2721451
<       0.078       7.2696550
<       0.080       7.2673659
<       0.080       7.2673659
<       0.082       7.2653743
<       0.084       7.2637111
<       0.086       7.2623194
<       0.088       7.2610651
<       0.090       7.2597767
<       0.090       7.2597767
<       0.092       7.2583014
<       0.094       7.2565629
<       0.096       7.2546003
<       0.098       7.2525498
<       0.100       7.2505690
---------------------------------------
possible FAILURE:  check mdout.1.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/premd
1,260d0
<           -------------------------------------------------------
<           Amber 11 SANDER                              2010
<           -------------------------------------------------------
<   [-O]verwriting output
< File Assignments:
<  Here is the input file:
<  &cntrl
<   igb = 0, ntx = 7, irest = 1,
<   ntb = 1, ntp = 0, temp0 = 300.,
<   ntt = 1, gamma_ln = 0.,
<   ntf = 2, ntc = 2, tol = 0.0000,
<   cut = 8., dt = 0.00,
<   ntpr = 5, ntwx = 0, nstlim = 5,
<   numexchg = 10
<  /
< ncsu_pmd
<    output_file = 'pmd.1.txt'
<    output_freq = 1
<    variable ! 1
<       type = R_OF_GYRATION
<       i = (1, 5, 8, 10, 12, 29, 31, 33, 41
<       , 43, 53, 55, 57, 59, 70, 72, 74, 84, 86
<       , 88, 91, 93, 95, 105, 107, 109, 129, 131, 133
<       , 136)
<       anchor_position = 5.
<       anchor_strength = 1.
<    end variable
< end ncsu_pmd
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  getting new box info from bottom of inpcrd
<  NATOM  =    3143 NTYPES =      15 NBONH =    3064 MBONA  =      80
<  NTHETH =     139 MTHETA =     110 NPHIH =     283 MPHIA  =     199
<  NHPARM =       0 NPARM  =       0 NNB   =    4756 NRES   =    1013
<  NBONA  =      80 NTHETA =     110 NPHIA =     199 NUMBND =      31
<  NUMANG =      60 NPTRA  =      33 NATYP =      23 NPHB   =       1
<  IFBOX  =       2 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
<      BOX TYPE: TRUNCATED OCTAHEDRON
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< NGLY
< General flags:
<      imin    =       0, nmropt  =       0
< Replica exchange
<      numexchg=      10, rem=       1
< Nature and format of input:
<      ntx     =       7, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       1, ntpr    =       5, ntrx    =       1, ntwr    =     500
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.0000, cut     =   8.0000, intdiel =   1.0000
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =         5, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.0020, vlimit  =  20.0000
< Berendsen (weak-coupling) temperature regulation:
<      temp0   = 300.0000, tempi   =   0., tautp   =   1.0000
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.0000
< Ewald parameters:
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
<      Box X =   34.47   Box Y =   34.47   Box Z =   34.47
<      Alpha =  109.47   Beta  =  109.47   Gamma =  109.47
<      NFFT1 =   36       NFFT2 =   36       NFFT3 =   36
<      Cutoff=    8.00   Tol   =0.10E-4
<      Ewald Coefficient =  0.3486
<      Interpolation order =    4
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< NGLY
<  begin time read from input coords =     0. ps
<  Number of triangulated 3-point waters found:     1001
<      Sum of charges from parm topology file =  -0.0000000
<      Forcing neutrality...
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
< REMD: Initializing remlog.
< REMD: Getting initial energy for replica    1
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000. points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
< REMD: Exiting runmd after getting initial energies for replica  1
< REMD: myEptot=     -10152.549 myTargetTemp= 320.0 mytemp=   0.
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          1 RREMD= 0
< Replica          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10152.5
< Partner          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10184.8
< Not controlling exchange.
< Rand=       0.59743 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 320.0->320.0
<  NSTEP =        5   TIME(PS) =       0.01  TEMP(K) =   308.4  PRESS =     0.
<  Etot   =     -8191.933  EKtot   =      1949.826  EPtot      =    -10141.760
<  BOND   =        21.359  ANGLE   =        62.992  DIHED      =        75.146
<  1-4 NB =        33.295  1-4 EEL =       538.293  VDWAALS    =      1413.833
<  EELEC  =    -12286.679  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       320.000  REPNUM  =              1  EXCHANGE#  =              1
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10128.945 myTargetTemp= 320.0 mytemp= 308.4
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          2 RREMD= 0
< Replica          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10128.9
< Partner          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10093.0
< Not controlling exchange.
< Rand=       0.93398 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 320.0->320.0
<  NSTEP =        5   TIME(PS) =       0.02  TEMP(K) =   308.7  PRESS =     0.
<  Etot   =     -8190.538  EKtot   =      1951.616  EPtot      =    -10142.154
<  BOND   =        30.856  ANGLE   =        71.745  DIHED      =        77.952
<  1-4 NB =        33.253  1-4 EEL =       533.808  VDWAALS    =      1411.189
<  EELEC  =    -12300.960  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       320.000  REPNUM  =              1  EXCHANGE#  =              2
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10155.851 myTargetTemp= 320.0 mytemp= 308.7
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          3 RREMD= 0
< Replica          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10155.8
< Partner          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10165.3
< Not controlling exchange.
< Rand=       0.17385E-1 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 320.0->320.0
<  NSTEP =        5   TIME(PS) =       0.03  TEMP(K) =   313.6  PRESS =     0.
<  Etot   =     -8190.344  EKtot   =      1982.342  EPtot      =    -10172.687
<  BOND   =        22.956  ANGLE   =        72.386  DIHED      =        72.698
<  1-4 NB =        32.463  1-4 EEL =       540.933  VDWAALS    =      1413.210
<  EELEC  =    -12327.336  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       320.000  REPNUM  =              1  EXCHANGE#  =              3
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10164.504 myTargetTemp= 320.0 mytemp= 313.6
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          4 RREMD= 0
< Replica          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10164.5
< Partner          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10076.2
< Not controlling exchange.
< Rand=       0.38680 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 320.0->320.0
<  NSTEP =        5   TIME(PS) =       0.04  TEMP(K) =   308.9  PRESS =     0.
<  Etot   =     -8189.096  EKtot   =      1952.824  EPtot      =    -10141.920
<  BOND   =        30.888  ANGLE   =        74.275  DIHED      =        75.697
<  1-4 NB =        35.506  1-4 EEL =       541.915  VDWAALS    =      1408.325
<  EELEC  =    -12308.530  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       320.000  REPNUM  =              1  EXCHANGE#  =              4
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10147.177 myTargetTemp= 320.0 mytemp= 308.9
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          5 RREMD= 0
< Replica          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10147.1
< Partner          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10165.8
< Not controlling exchange.
< Rand=       0.47050E-2 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 320.0->320.0
<  NSTEP =        5   TIME(PS) =       0.05  TEMP(K) =   306.6  PRESS =     0.
<  Etot   =     -8188.270  EKtot   =      1938.336  EPtot      =    -10126.606
<  BOND   =        31.091  ANGLE   =        60.967  DIHED      =        79.186
<  1-4 NB =        32.608  1-4 EEL =       541.245  VDWAALS    =      1414.046
<  EELEC  =    -12285.751  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       320.000  REPNUM  =              1  EXCHANGE#  =              5
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10125.619 myTargetTemp= 320.0 mytemp= 306.6
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          6 RREMD= 0
< Replica          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10125.6
< Partner          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10105.0
< Not controlling exchange.
< Rand=       0.73964 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 320.0->320.0
<  NSTEP =        5   TIME(PS) =       0.06  TEMP(K) =   302.0  PRESS =     0.
<  Etot   =     -8187.519  EKtot   =      1909.528  EPtot      =    -10097.047
<  BOND   =        31.823  ANGLE   =        61.354  DIHED      =        82.768
<  1-4 NB =        34.960  1-4 EEL =       538.148  VDWAALS    =      1436.369
<  EELEC  =    -12282.471  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       320.000  REPNUM  =              1  EXCHANGE#  =              6
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10095.566 myTargetTemp= 320.0 mytemp= 302.0
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          7 RREMD= 0
< Replica          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10095.5
< Partner          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10186.9
< Not controlling exchange.
< Rand=       0.72928 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 320.0->320.0
<  NSTEP =        5   TIME(PS) =       0.07  TEMP(K) =   299.2  PRESS =     0.
<  Etot   =     -8186.680  EKtot   =      1891.514  EPtot      =    -10078.194
<  BOND   =        30.374  ANGLE   =        61.521  DIHED      =        76.827
<  1-4 NB =        36.030  1-4 EEL =       541.766  VDWAALS    =      1434.348
<  EELEC  =    -12259.064  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       320.000  REPNUM  =              1  EXCHANGE#  =              7
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10078.426 myTargetTemp= 320.0 mytemp= 299.2
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          8 RREMD= 0
< Replica          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10078.4
< Partner          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10080.6
< Not controlling exchange.
< Rand=       0.83309 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 320.0->320.0
<  NSTEP =        5   TIME(PS) =       0.08  TEMP(K) =   295.3  PRESS =     0.
<  Etot   =     -8185.209  EKtot   =      1866.676  EPtot      =    -10051.885
<  BOND   =        22.428  ANGLE   =        69.716  DIHED      =        77.462
<  1-4 NB =        39.163  1-4 EEL =       536.508  VDWAALS    =      1386.384
<  EELEC  =    -12183.548  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       320.000  REPNUM  =              1  EXCHANGE#  =              8
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10054.414 myTargetTemp= 320.0 mytemp= 295.3
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          9 RREMD= 0
< Replica          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10054.4
< Partner          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10176.2
< Not controlling exchange.
< Rand=       0.51153 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 320.0->320.0
<  NSTEP =        5   TIME(PS) =       0.09  TEMP(K) =   298.2  PRESS =     0.
<  Etot   =     -8183.752  EKtot   =      1885.362  EPtot      =    -10069.115
<  BOND   =        25.450  ANGLE   =        74.505  DIHED      =        76.615
<  1-4 NB =        38.756  1-4 EEL =       537.473  VDWAALS    =      1326.886
<  EELEC  =    -12148.803  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       320.000  REPNUM  =              1  EXCHANGE#  =              9
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10079.600 myTargetTemp= 320.0 mytemp= 298.2
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=         10 RREMD= 0
< Replica          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10079.6
< Partner          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10081.6
< Not controlling exchange.
< Rand=       0.79147 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 320.0->320.0
<  NSTEP =        5   TIME(PS) =       0.10  TEMP(K) =   307.1  PRESS =     0.
<  Etot   =     -8183.348  EKtot   =      1941.824  EPtot      =    -10125.173
<  BOND   =        24.436  ANGLE   =        66.152  DIHED      =        71.801
<  1-4 NB =        34.650  1-4 EEL =       539.467  VDWAALS    =      1300.813
<  EELEC  =    -12162.495  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       320.000  REPNUM  =              1  EXCHANGE#  =             10
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10124.503 myTargetTemp= 320.0 mytemp= 307.1
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check pmd.2.txt.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/premd
1,65d0
< # = NCSU%PMD ==================================================================
< #   << anchor(1) : position = 6.00000, strength = 2.00000 >>
< # -----------------------------------------------------------------------------
< # MD time (ps), CV(1:1)
< # =============================================================================
<       0.       6.3043274
<       0.002       6.3051974
<       0.004       6.3060366
<       0.006       6.3065837
<       0.008       6.3066496
<       0.010       6.3062246
<       0.010       6.3062246
<       0.012       6.3054831
<       0.014       6.3046736
<       0.016       6.3039966
<       0.018       6.3035608
<       0.020       6.3033904
<       0.020       6.3033904
<       0.022       6.3034209
<       0.024       6.3034852
<       0.026       6.3033503
<       0.028       6.3028164
<       0.030       6.3018199
<       0.030       6.3018199
<       0.032       6.3004610
<       0.034       6.2989386
<       0.036       6.2974475
<       0.038       6.2961067
<       0.040       6.2949479
<       0.040       6.2949479
<       0.042       6.2939361
<       0.044       6.2929890
<       0.046       6.2919934
<       0.048       6.2908468
<       0.050       6.2895180
<       0.050       6.2895180
<       0.052       6.2880726
<       0.054       6.2866312
<       0.056       6.2852865
<       0.058       6.2840418
<       0.060       6.2828027
<       0.060       6.2828027
<       0.062       6.2814158
<       0.064       6.2797342
<       0.066       6.2776767
<       0.068       6.2752608
<       0.070       6.2726156
<       0.070       6.2726156
<       0.072       6.2699714
<       0.074       6.2676059
<       0.076       6.2657554
<       0.078       6.2645286
<       0.080       6.2638659
<       0.080       6.2638659
<       0.082       6.2635743
<       0.084       6.2634254
<       0.086       6.2632589
<       0.088       6.2630428
<       0.090       6.2628762
<       0.090       6.2628762
<       0.092       6.2629388
<       0.094       6.2634009
<       0.096       6.2643325
<       0.098       6.2656692
<       0.100       6.2672564
---------------------------------------
possible FAILURE:  check mdout.2.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/premd
1,259d0
<           -------------------------------------------------------
<           Amber 11 SANDER                              2010
<           -------------------------------------------------------
<   [-O]verwriting output
< File Assignments:
<  Here is the input file:
<  &cntrl
<   igb = 0, ntx = 7, irest = 1,
<   ntb = 1, ntp = 0, temp0 = 310.,
<   ntt = 1, gamma_ln = 0.,
<   ntf = 2, ntc = 2, tol = 0.0000,
<   cut = 8., dt = 0.00,
<   ntpr = 5, ntwx = 0, nstlim = 5,
<   numexchg = 10
<  /
< ncsu_pmd
<    output_file = 'pmd.2.txt'
<    output_freq = 1
<    variable ! 1
<       type = R_OF_GYRATION
<       i = (1, 5, 8, 10, 12, 29, 31, 33, 41
<       , 43, 53, 55, 57, 59, 70, 72, 74, 84, 86
<       , 88, 91, 93, 95, 105, 107, 109, 129, 131, 133
<       , 136)
<       anchor_position = 6.
<       anchor_strength = 2.
<    end variable
< end ncsu_pmd
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  getting new box info from bottom of inpcrd
<  NATOM  =    3143 NTYPES =      15 NBONH =    3064 MBONA  =      80
<  NTHETH =     139 MTHETA =     110 NPHIH =     283 MPHIA  =     199
<  NHPARM =       0 NPARM  =       0 NNB   =    4756 NRES   =    1013
<  NBONA  =      80 NTHETA =     110 NPHIA =     199 NUMBND =      31
<  NUMANG =      60 NPTRA  =      33 NATYP =      23 NPHB   =       1
<  IFBOX  =       2 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
<      BOX TYPE: TRUNCATED OCTAHEDRON
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< NGLY
< General flags:
<      imin    =       0, nmropt  =       0
< Replica exchange
<      numexchg=      10, rem=       1
< Nature and format of input:
<      ntx     =       7, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       1, ntpr    =       5, ntrx    =       1, ntwr    =     500
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.0000, cut     =   8.0000, intdiel =   1.0000
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =         5, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.0020, vlimit  =  20.0000
< Berendsen (weak-coupling) temperature regulation:
<      temp0   = 310.0000, tempi   =   0., tautp   =   1.0000
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.0000
< Ewald parameters:
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
<      Box X =   34.47   Box Y =   34.47   Box Z =   34.47
<      Alpha =  109.47   Beta  =  109.47   Gamma =  109.47
<      NFFT1 =   36       NFFT2 =   36       NFFT3 =   36
<      Cutoff=    8.00   Tol   =0.10E-4
<      Ewald Coefficient =  0.3486
<      Interpolation order =    4
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< NGLY
<  begin time read from input coords =     0. ps
<  Number of triangulated 3-point waters found:     1001
<      Sum of charges from parm topology file =  -0.0000000
<      Forcing neutrality...
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
< REMD: Getting initial energy for replica    2
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000. points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
< REMD: Exiting runmd after getting initial energies for replica  2
< REMD: myEptot=     -10313.676 myTargetTemp= 300.0 mytemp=   0.
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          1 RREMD= 0
< Replica          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10313.6
< Partner          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10131.4
< Not controlling exchange.
< Rand=       0.73727 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.0->300.0
<  NSTEP =        5   TIME(PS) =       0.01  TEMP(K) =   295.3  PRESS =     0.
<  Etot   =     -8450.139  EKtot   =      1866.846  EPtot      =    -10316.986
<  BOND   =        28.821  ANGLE   =        67.860  DIHED      =        69.970
<  1-4 NB =        30.833  1-4 EEL =       509.211  VDWAALS    =      1394.843
<  EELEC  =    -12418.527  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       300.000  REPNUM  =              2  EXCHANGE#  =              1
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10317.629 myTargetTemp= 300.0 mytemp= 295.3
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          2 RREMD= 0
< Replica          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10317.6
< Partner          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10230.5
< Not controlling exchange.
< Rand=       0.86774 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.0->300.0
<  NSTEP =        5   TIME(PS) =       0.02  TEMP(K) =   289.6  PRESS =     0.
<  Etot   =     -8449.503  EKtot   =      1830.927  EPtot      =    -10280.430
<  BOND   =        23.588  ANGLE   =        78.186  DIHED      =        75.031
<  1-4 NB =        31.257  1-4 EEL =       514.475  VDWAALS    =      1408.903
<  EELEC  =    -12411.872  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       300.000  REPNUM  =              2  EXCHANGE#  =              2
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10277.290 myTargetTemp= 300.0 mytemp= 289.6
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          3 RREMD= 0
< Replica          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10277.2
< Partner          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10069.6
< Not controlling exchange.
< Rand=       0.27431 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.0->300.0
<  NSTEP =        5   TIME(PS) =       0.03  TEMP(K) =   285.0  PRESS =     0.
<  Etot   =     -8448.757  EKtot   =      1801.530  EPtot      =    -10250.287
<  BOND   =        26.698  ANGLE   =        68.042  DIHED      =        77.025
<  1-4 NB =        32.000  1-4 EEL =       519.540  VDWAALS    =      1417.791
<  EELEC  =    -12391.386  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       300.000  REPNUM  =              2  EXCHANGE#  =              3
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10250.618 myTargetTemp= 300.0 mytemp= 285.0
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          4 RREMD= 0
< Replica          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10250.6
< Partner          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10166.2
< Not controlling exchange.
< Rand=       0.59323 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.0->300.0
<  NSTEP =        5   TIME(PS) =       0.04  TEMP(K) =   290.5  PRESS =     0.
<  Etot   =     -8448.449  EKtot   =      1836.550  EPtot      =    -10285.000
<  BOND   =        26.125  ANGLE   =        70.743  DIHED      =        71.357
<  1-4 NB =        29.903  1-4 EEL =       524.563  VDWAALS    =      1415.018
<  EELEC  =    -12422.712  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       300.000  REPNUM  =              2  EXCHANGE#  =              4
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10294.486 myTargetTemp= 300.0 mytemp= 290.5
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          5 RREMD= 0
< Replica          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10294.4
< Partner          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10073.0
< Not controlling exchange.
< Rand=       0.46495 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.0->300.0
<  NSTEP =        5   TIME(PS) =       0.05  TEMP(K) =   288.3  PRESS =     0.
<  Etot   =     -8447.722  EKtot   =      1822.649  EPtot      =    -10270.371
<  BOND   =        23.883  ANGLE   =        67.760  DIHED      =        72.804
<  1-4 NB =        33.164  1-4 EEL =       528.453  VDWAALS    =      1421.966
<  EELEC  =    -12418.404  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       300.000  REPNUM  =              2  EXCHANGE#  =              5
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10257.338 myTargetTemp= 300.0 mytemp= 288.3
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          6 RREMD= 0
< Replica          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10257.3
< Partner          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10192.3
< Not controlling exchange.
< Rand=       0.19130 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.0->300.0
<  NSTEP =        5   TIME(PS) =       0.06  TEMP(K) =   283.3  PRESS =     0.
<  Etot   =     -8446.619  EKtot   =      1791.408  EPtot      =    -10238.028
<  BOND   =        18.362  ANGLE   =        74.966  DIHED      =        69.772
<  1-4 NB =        31.429  1-4 EEL =       524.758  VDWAALS    =      1439.569
<  EELEC  =    -12396.886  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       300.000  REPNUM  =              2  EXCHANGE#  =              6
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10240.539 myTargetTemp= 300.0 mytemp= 283.3
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          7 RREMD= 0
< Replica          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10240.5
< Partner          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10081.5
< Not controlling exchange.
< Rand=       0.15297 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.0->300.0
<  NSTEP =        5   TIME(PS) =       0.07  TEMP(K) =   283.5  PRESS =     0.
<  Etot   =     -8445.540  EKtot   =      1792.129  EPtot      =    -10237.670
<  BOND   =        19.593  ANGLE   =        63.241  DIHED      =        78.075
<  1-4 NB =        30.830  1-4 EEL =       525.264  VDWAALS    =      1433.733
<  EELEC  =    -12388.408  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       300.000  REPNUM  =              2  EXCHANGE#  =              7
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10236.656 myTargetTemp= 300.0 mytemp= 283.5
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          8 RREMD= 0
< Replica          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10236.6
< Partner          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10202.8
< Not controlling exchange.
< Rand=       0.80711 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.0->300.0
<  NSTEP =        5   TIME(PS) =       0.08  TEMP(K) =   286.0  PRESS =     0.
<  Etot   =     -8444.653  EKtot   =      1808.327  EPtot      =    -10252.980
<  BOND   =        27.990  ANGLE   =        68.100  DIHED      =        76.826
<  1-4 NB =        28.545  1-4 EEL =       524.641  VDWAALS    =      1424.610
<  EELEC  =    -12403.695  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       300.000  REPNUM  =              2  EXCHANGE#  =              8
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10260.963 myTargetTemp= 300.0 mytemp= 286.0
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          9 RREMD= 0
< Replica          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10260.9
< Partner          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10117.3
< Not controlling exchange.
< Rand=       0.24665 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.0->300.0
<  NSTEP =        5   TIME(PS) =       0.09  TEMP(K) =   285.4  PRESS =     0.
<  Etot   =     -8443.615  EKtot   =      1804.103  EPtot      =    -10247.719
<  BOND   =        25.349  ANGLE   =        74.935  DIHED      =        70.718
<  1-4 NB =        30.677  1-4 EEL =       519.079  VDWAALS    =      1413.528
<  EELEC  =    -12382.008  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       300.000  REPNUM  =              2  EXCHANGE#  =              9
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10245.665 myTargetTemp= 300.0 mytemp= 285.4
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=         10 RREMD= 0
< Replica          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10245.6
< Partner          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10194.3
< Not controlling exchange.
< Rand=       0.68049 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 300.0->300.0
<  NSTEP =        5   TIME(PS) =       0.10  TEMP(K) =   284.3  PRESS =     0.
<  Etot   =     -8442.763  EKtot   =      1797.358  EPtot      =    -10240.121
<  BOND   =        25.643  ANGLE   =        69.254  DIHED      =        72.894
<  1-4 NB =        32.723  1-4 EEL =       519.770  VDWAALS    =      1390.614
<  EELEC  =    -12351.022  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       300.000  REPNUM  =              2  EXCHANGE#  =             10
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10238.930 myTargetTemp= 300.0 mytemp= 284.3
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check pmd.3.txt.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/premd
1,65d0
< # = NCSU%PMD ==================================================================
< #   << anchor(1) : position = 7.00000, strength = 3.00000 >>
< # -----------------------------------------------------------------------------
< # MD time (ps), CV(1:1)
< # =============================================================================
<       0.       6.5186874
<       0.002       6.5188503
<       0.004       6.5194963
<       0.006       6.5204272
<       0.008       6.5214057
<       0.010       6.5222346
<       0.010       6.5222346
<       0.012       6.5228178
<       0.014       6.5231745
<       0.016       6.5234045
<       0.018       6.5236503
<       0.020       6.5240683
<       0.020       6.5240683
<       0.022       6.5247906
<       0.024       6.5258897
<       0.026       6.5273703
<       0.028       6.5291883
<       0.030       6.5312790
<       0.030       6.5312790
<       0.032       6.5335800
<       0.034       6.5360398
<       0.036       6.5386112
<       0.038       6.5412401
<       0.040       6.5438713
<       0.040       6.5438713
<       0.042       6.5464771
<       0.044       6.5490764
<       0.046       6.5517240
<       0.048       6.5544793
<       0.050       6.5573779
<       0.050       6.5573779
<       0.052       6.5604180
<       0.054       6.5635609
<       0.056       6.5667380
<       0.058       6.5698629
<       0.060       6.5728559
<       0.060       6.5728559
<       0.062       6.5756794
<       0.064       6.5783676
<       0.066       6.5810255
<       0.068       6.5837718
<       0.070       6.5866491
<       0.070       6.5866491
<       0.072       6.5895737
<       0.074       6.5923578
<       0.076       6.5947799
<       0.078       6.5966682
<       0.080       6.5979636
<       0.080       6.5979636
<       0.082       6.5987396
<       0.084       6.5991749
<       0.086       6.5994990
<       0.088       6.5999259
<       0.090       6.6005764
<       0.090       6.6005764
<       0.092       6.6014099
<       0.094       6.6022208
<       0.096       6.6027176
<       0.098       6.6026520
<       0.100       6.6019356
---------------------------------------
possible FAILURE:  check mdout.3.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/premd
1,259d0
<           -------------------------------------------------------
<           Amber 11 SANDER                              2010
<           -------------------------------------------------------
<   [-O]verwriting output
< File Assignments:
<  Here is the input file:
<  &cntrl
<   igb = 0, ntx = 7, irest = 1,
<   ntb = 1, ntp = 0, temp0 = 320.,
<   ntt = 1, gamma_ln = 0.,
<   ntf = 2, ntc = 2, tol = 0.0000,
<   cut = 8., dt = 0.00,
<   ntpr = 5, ntwx = 0, nstlim = 5,
<   numexchg = 10
<  /
< ncsu_pmd
<    output_file = 'pmd.3.txt'
<    output_freq = 1
<    variable ! 1
<       type = R_OF_GYRATION
<       i = (1, 5, 8, 10, 12, 29, 31, 33, 41
<       , 43, 53, 55, 57, 59, 70, 72, 74, 84, 86
<       , 88, 91, 93, 95, 105, 107, 109, 129, 131, 133
<       , 136)
<       anchor_position = 7.
<       anchor_strength = 3.
<    end variable
< end ncsu_pmd
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  getting new box info from bottom of inpcrd
<  NATOM  =    3143 NTYPES =      15 NBONH =    3064 MBONA  =      80
<  NTHETH =     139 MTHETA =     110 NPHIH =     283 MPHIA  =     199
<  NHPARM =       0 NPARM  =       0 NNB   =    4756 NRES   =    1013
<  NBONA  =      80 NTHETA =     110 NPHIA =     199 NUMBND =      31
<  NUMANG =      60 NPTRA  =      33 NATYP =      23 NPHB   =       1
<  IFBOX  =       2 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
<      BOX TYPE: TRUNCATED OCTAHEDRON
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< NGLY
< General flags:
<      imin    =       0, nmropt  =       0
< Replica exchange
<      numexchg=      10, rem=       1
< Nature and format of input:
<      ntx     =       7, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       1, ntpr    =       5, ntrx    =       1, ntwr    =     500
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.0000, cut     =   8.0000, intdiel =   1.0000
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =         5, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.0020, vlimit  =  20.0000
< Berendsen (weak-coupling) temperature regulation:
<      temp0   = 320.0000, tempi   =   0., tautp   =   1.0000
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.0000
< Ewald parameters:
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
<      Box X =   34.47   Box Y =   34.47   Box Z =   34.47
<      Alpha =  109.47   Beta  =  109.47   Gamma =  109.47
<      NFFT1 =   36       NFFT2 =   36       NFFT3 =   36
<      Cutoff=    8.00   Tol   =0.10E-4
<      Ewald Coefficient =  0.3486
<      Interpolation order =    4
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< NGLY
<  begin time read from input coords =     0. ps
<  Number of triangulated 3-point waters found:     1001
<      Sum of charges from parm topology file =  -0.0000000
<      Forcing neutrality...
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
< REMD: Getting initial energy for replica    3
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000. points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
< REMD: Exiting runmd after getting initial energies for replica  3
< REMD: myEptot=     -10131.405 myTargetTemp= 330.0 mytemp=   0.
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          1 RREMD= 0
< Replica          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10131.4
< Partner          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10313.6
< Metrop=     0.13456E-13 delta=     0.31939E+2 o_scaling=      -1.0
< Rand=       0.76455 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 330.0->330.0
<  NSTEP =        5   TIME(PS) =       0.01  TEMP(K) =   309.5  PRESS =     0.
<  Etot   =     -8149.415  EKtot   =      1956.717  EPtot      =    -10106.132
<  BOND   =        27.842  ANGLE   =        67.012  DIHED      =        74.106
<  1-4 NB =        29.594  1-4 EEL =       526.876  VDWAALS    =      1332.725
<  EELEC  =    -12164.290  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       330.000  REPNUM  =              3  EXCHANGE#  =              1
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10093.016 myTargetTemp= 330.0 mytemp= 309.5
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          2 RREMD= 0
< Replica          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10093.0
< Partner          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10128.9
< Metrop=     0.32788E-4 delta=     0.10325E+2 o_scaling=      -1.0
< Rand=       0.89128 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 330.0->330.0
<  NSTEP =        5   TIME(PS) =       0.02  TEMP(K) =   303.4  PRESS =     0.
<  Etot   =     -8147.565  EKtot   =      1918.113  EPtot      =    -10065.678
<  BOND   =        33.230  ANGLE   =        59.421  DIHED      =        77.553
<  1-4 NB =        31.038  1-4 EEL =       525.255  VDWAALS    =      1340.946
<  EELEC  =    -12133.125  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       330.000  REPNUM  =              3  EXCHANGE#  =              2
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10069.642 myTargetTemp= 330.0 mytemp= 303.4
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          3 RREMD= 0
< Replica          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10069.6
< Partner          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10277.2
< Metrop=     0.21283E-15 delta=     0.36086E+2 o_scaling=      -1.0
< Rand=       0.16472 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 330.0->330.0
<  NSTEP =        5   TIME(PS) =       0.03  TEMP(K) =   307.5  PRESS =     0.
<  Etot   =     -8146.949  EKtot   =      1943.762  EPtot      =    -10090.711
<  BOND   =        34.310  ANGLE   =        57.368  DIHED      =        76.444
<  1-4 NB =        29.137  1-4 EEL =       521.016  VDWAALS    =      1331.279
<  EELEC  =    -12140.268  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       330.000  REPNUM  =              3  EXCHANGE#  =              3
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10076.249 myTargetTemp= 330.0 mytemp= 307.5
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          4 RREMD= 0
< Replica          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10076.2
< Partner          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10164.5
< Metrop=     0.24055E-5 delta=     0.12937E+2 o_scaling=      -1.0
< Rand=       0.91408E-1 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 330.0->330.0
<  NSTEP =        5   TIME(PS) =       0.04  TEMP(K) =   304.2  PRESS =     0.
<  Etot   =     -8144.813  EKtot   =      1922.994  EPtot      =    -10067.808
<  BOND   =        27.684  ANGLE   =        62.424  DIHED      =        77.477
<  1-4 NB =        31.642  1-4 EEL =       522.489  VDWAALS    =      1309.828
<  EELEC  =    -12099.354  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       330.000  REPNUM  =              3  EXCHANGE#  =              4
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10073.007 myTargetTemp= 330.0 mytemp= 304.2
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          5 RREMD= 0
< Replica          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10073.0
< Partner          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10294.4
< Metrop=     0.18489E-16 delta=     0.38529E+2 o_scaling=      -1.0
< Rand=       0.46355E-1 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 330.0->330.0
<  NSTEP =        5   TIME(PS) =       0.05  TEMP(K) =   310.2  PRESS =     0.
<  Etot   =     -8143.902  EKtot   =      1961.287  EPtot      =    -10105.189
<  BOND   =        23.002  ANGLE   =        68.156  DIHED      =        72.990
<  1-4 NB =        30.770  1-4 EEL =       523.261  VDWAALS    =      1292.699
<  EELEC  =    -12116.069  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       330.000  REPNUM  =              3  EXCHANGE#  =              5
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10105.014 myTargetTemp= 330.0 mytemp= 310.2
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          6 RREMD= 0
< Replica          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10105.0
< Partner          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10125.6
< Metrop=     0.64241E-4 delta=     0.96528E+1 o_scaling=      -1.0
< Rand=       0.52842E-1 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 330.0->330.0
<  NSTEP =        5   TIME(PS) =       0.06  TEMP(K) =   306.4  PRESS =     0.
<  Etot   =     -8141.828  EKtot   =      1937.230  EPtot      =    -10079.058
<  BOND   =        37.179  ANGLE   =        66.370  DIHED      =        75.414
<  1-4 NB =        31.422  1-4 EEL =       515.943  VDWAALS    =      1277.694
<  EELEC  =    -12083.083  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       330.000  REPNUM  =              3  EXCHANGE#  =              6
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10081.570 myTargetTemp= 330.0 mytemp= 306.4
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          7 RREMD= 0
< Replica          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10081.5
< Partner          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10240.5
< Metrop=     0.17704E-12 delta=     0.29362E+2 o_scaling=      -1.0
< Rand=       0.61682 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 330.0->330.0
<  NSTEP =        5   TIME(PS) =       0.07  TEMP(K) =   308.2  PRESS =     0.
<  Etot   =     -8141.048  EKtot   =      1948.208  EPtot      =    -10089.256
<  BOND   =        18.261  ANGLE   =        61.435  DIHED      =        79.868
<  1-4 NB =        31.570  1-4 EEL =       535.315  VDWAALS    =      1258.629
<  EELEC  =    -12074.337  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       330.000  REPNUM  =              3  EXCHANGE#  =              7
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10080.621 myTargetTemp= 330.0 mytemp= 308.2
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          8 RREMD= 0
< Replica          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10080.6
< Partner          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10078.4
< Metrop=     0.21480E-3 delta=     0.84457E+1 o_scaling=      -1.0
< Rand=       0.59897 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 330.0->330.0
<  NSTEP =        5   TIME(PS) =       0.08  TEMP(K) =   311.4  PRESS =     0.
<  Etot   =     -8139.820  EKtot   =      1968.764  EPtot      =    -10108.584
<  BOND   =        24.191  ANGLE   =        60.978  DIHED      =        76.351
<  1-4 NB =        32.742  1-4 EEL =       533.867  VDWAALS    =      1248.822
<  EELEC  =    -12085.538  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       330.000  REPNUM  =              3  EXCHANGE#  =              8
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10117.382 myTargetTemp= 330.0 mytemp= 311.4
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          9 RREMD= 0
< Replica          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10117.3
< Partner          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10260.9
< Metrop=     0.13695E-11 delta=     0.27316E+2 o_scaling=      -1.0
< Rand=       0.78106 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 330.0->330.0
<  NSTEP =        5   TIME(PS) =       0.09  TEMP(K) =   309.2  PRESS =     0.
<  Etot   =     -8138.276  EKtot   =      1954.986  EPtot      =    -10093.263
<  BOND   =        33.980  ANGLE   =        67.133  DIHED      =        71.092
<  1-4 NB =        29.624  1-4 EEL =       529.427  VDWAALS    =      1267.757
<  EELEC  =    -12092.279  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       330.000  REPNUM  =              3  EXCHANGE#  =              9
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10081.675 myTargetTemp= 330.0 mytemp= 309.2
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=         10 RREMD= 0
< Replica          Temp= 330.0 Indx=  4 Rep#=  3 EPot=  -10081.6
< Partner          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10079.6
< Metrop=     0.21773E-3 delta=     0.84322E+1 o_scaling=      -1.0
< Rand=       0.43801E-1 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 330.0->330.0
<  NSTEP =        5   TIME(PS) =       0.10  TEMP(K) =   307.4  PRESS =     0.
<  Etot   =     -8136.680  EKtot   =      1943.232  EPtot      =    -10079.913
<  BOND   =        27.345  ANGLE   =        63.467  DIHED      =        76.975
<  1-4 NB =        33.945  1-4 EEL =       541.955  VDWAALS    =      1312.173
<  EELEC  =    -12135.774  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       330.000  REPNUM  =              3  EXCHANGE#  =             10
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10091.858 myTargetTemp= 330.0 mytemp= 307.4
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check pmd.4.txt.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/premd
1,65d0
< # = NCSU%PMD ==================================================================
< #   << anchor(1) : position = 8.00000, strength = 4.00000 >>
< # -----------------------------------------------------------------------------
< # MD time (ps), CV(1:1)
< # =============================================================================
<       0.       8.0143490
<       0.002       8.0166340
<       0.004       8.0192104
<       0.006       8.0221999
<       0.008       8.0255746
<       0.010       8.0291763
<       0.010       8.0291763
<       0.012       8.0327931
<       0.014       8.0362619
<       0.016       8.0395553
<       0.018       8.0428114
<       0.020       8.0462694
<       0.020       8.0462694
<       0.022       8.0501327
<       0.024       8.0544418
<       0.026       8.0590450
<       0.028       8.0636775
<       0.030       8.0680823
<       0.030       8.0680823
<       0.032       8.0720964
<       0.034       8.0756769
<       0.036       8.0788760
<       0.038       8.0817795
<       0.040       8.0844371
<       0.040       8.0844371
<       0.042       8.0868279
<       0.044       8.0888763
<       0.046       8.0905076
<       0.048       8.0917184
<       0.050       8.0926362
<       0.050       8.0926362
<       0.052       8.0935209
<       0.054       8.0946790
<       0.056       8.0963359
<       0.058       8.0985411
<       0.060       8.1011335
<       0.060       8.1011335
<       0.062       8.1037695
<       0.064       8.1060343
<       0.066       8.1076256
<       0.068       8.1085160
<       0.070       8.1089795
<       0.070       8.1089795
<       0.072       8.1094624
<       0.074       8.1103908
<       0.076       8.1120225
<       0.078       8.1143790
<       0.080       8.1172349
<       0.080       8.1172349
<       0.082       8.1201673
<       0.084       8.1226817
<       0.086       8.1243880
<       0.088       8.1251474
<       0.090       8.1251104
<       0.090       8.1251104
<       0.092       8.1246225
<       0.094       8.1240697
<       0.096       8.1237676
<       0.098       8.1239180
<       0.100       8.1245917
---------------------------------------
possible FAILURE:  check mdout.4.dif
/home/users3/cmt/amguo/amber/amber11/test/ncsu/premd
1,259d0
<           -------------------------------------------------------
<           Amber 11 SANDER                              2010
<           -------------------------------------------------------
<   [-O]verwriting output
< File Assignments:
<  Here is the input file:
<  &cntrl
<   igb = 0, ntx = 7, irest = 1,
<   ntb = 1, ntp = 0, temp0 = 330.,
<   ntt = 1, gamma_ln = 0.,
<   ntf = 2, ntc = 2, tol = 0.0000,
<   cut = 8., dt = 0.00,
<   ntpr = 5, ntwx = 0, nstlim = 5,
<   numexchg = 10
<  /
< ncsu_pmd
<    output_file = 'pmd.4.txt'
<    output_freq = 1
<    variable ! 1
<       type = R_OF_GYRATION
<       i = (1, 5, 8, 10, 12, 29, 31, 33, 41
<       , 43, 53, 55, 57, 59, 70, 72, 74, 84, 86
<       , 88, 91, 93, 95, 105, 107, 109, 129, 131, 133
<       , 136)
<       anchor_position = 8.
<       anchor_strength = 4.
<    end variable
< end ncsu_pmd
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  getting new box info from bottom of inpcrd
<  NATOM  =    3143 NTYPES =      15 NBONH =    3064 MBONA  =      80
<  NTHETH =     139 MTHETA =     110 NPHIH =     283 MPHIA  =     199
<  NHPARM =       0 NPARM  =       0 NNB   =    4756 NRES   =    1013
<  NBONA  =      80 NTHETA =     110 NPHIA =     199 NUMBND =      31
<  NUMANG =      60 NPTRA  =      33 NATYP =      23 NPHB   =       1
<  IFBOX  =       2 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
<      BOX TYPE: TRUNCATED OCTAHEDRON
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< NGLY
< General flags:
<      imin    =       0, nmropt  =       0
< Replica exchange
<      numexchg=      10, rem=       1
< Nature and format of input:
<      ntx     =       7, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       1, ntpr    =       5, ntrx    =       1, ntwr    =     500
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.0000, cut     =   8.0000, intdiel =   1.0000
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =         5, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.0020, vlimit  =  20.0000
< Berendsen (weak-coupling) temperature regulation:
<      temp0   = 330.0000, tempi   =   0., tautp   =   1.0000
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.0000
< Ewald parameters:
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
<      Box X =   34.47   Box Y =   34.47   Box Z =   34.47
<      Alpha =  109.47   Beta  =  109.47   Gamma =  109.47
<      NFFT1 =   36       NFFT2 =   36       NFFT3 =   36
<      Cutoff=    8.00   Tol   =0.10E-4
<      Ewald Coefficient =  0.3486
<      Interpolation order =    4
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< NGLY
<  begin time read from input coords =     0. ps
<  Number of triangulated 3-point waters found:     1001
<      Sum of charges from parm topology file =  -0.0000000
<      Forcing neutrality...
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
< REMD: Getting initial energy for replica    4
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000. points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
< REMD: Exiting runmd after getting initial energies for replica  4
< REMD: myEptot=     -10184.843 myTargetTemp= 310.0 mytemp=   0.
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          1 RREMD= 0
< Replica          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10184.8
< Partner          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10152.5
< Metrop=     0.80567E-1 delta=     0.25186E+1 o_scaling=      -1.0
< Rand=       0.15517 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 310.0->310.0
<  NSTEP =        5   TIME(PS) =       0.01  TEMP(K) =   301.8  PRESS =     0.
<  Etot   =     -8309.172  EKtot   =      1908.125  EPtot      =    -10217.297
<  BOND   =        30.151  ANGLE   =        54.379  DIHED      =        72.348
<  1-4 NB =        28.625  1-4 EEL =       540.268  VDWAALS    =      1443.560
<  EELEC  =    -12386.631  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       310.000  REPNUM  =              4  EXCHANGE#  =              1
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10230.515 myTargetTemp= 310.0 mytemp= 301.8
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          2 RREMD= 0
< Replica          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10230.5
< Partner          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10317.6
< Metrop=     0.13282E-1 delta=     0.43213E+1 o_scaling=      -1.0
< Rand=       0.77101 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 310.0->310.0
<  NSTEP =        5   TIME(PS) =       0.02  TEMP(K) =   294.8  PRESS =     0.
<  Etot   =     -8307.643  EKtot   =      1863.860  EPtot      =    -10171.504
<  BOND   =        28.748  ANGLE   =        67.661  DIHED      =        84.685
<  1-4 NB =        29.746  1-4 EEL =       534.623  VDWAALS    =      1452.301
<  EELEC  =    -12369.271  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       310.000  REPNUM  =              4  EXCHANGE#  =              2
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10165.376 myTargetTemp= 310.0 mytemp= 294.8
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          3 RREMD= 0
< Replica          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10165.3
< Partner          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10155.8
< Metrop=     0.24923 delta=     0.13893E+1 o_scaling=      -1.0
< Rand=       0.59201 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 310.0->310.0
<  NSTEP =        5   TIME(PS) =       0.03  TEMP(K) =   291.9  PRESS =     0.
<  Etot   =     -8306.687  EKtot   =      1845.443  EPtot      =    -10152.130
<  BOND   =        30.461  ANGLE   =        64.120  DIHED      =        83.435
<  1-4 NB =        28.872  1-4 EEL =       528.457  VDWAALS    =      1467.162
<  EELEC  =    -12354.638  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       310.000  REPNUM  =              4  EXCHANGE#  =              3
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10166.215 myTargetTemp= 310.0 mytemp= 291.9
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          4 RREMD= 0
< Replica          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10166.2
< Partner          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10250.6
< Metrop=     0.15579E-1 delta=     0.41617E+1 o_scaling=      -1.0
< Rand=       0.31267 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 310.0->310.0
<  NSTEP =        5   TIME(PS) =       0.04  TEMP(K) =   292.6  PRESS =     0.
<  Etot   =     -8305.502  EKtot   =      1849.859  EPtot      =    -10155.361
<  BOND   =        34.171  ANGLE   =        70.064  DIHED      =        78.503
<  1-4 NB =        30.753  1-4 EEL =       536.651  VDWAALS    =      1461.344
<  EELEC  =    -12366.850  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       310.000  REPNUM  =              4  EXCHANGE#  =              4
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10165.841 myTargetTemp= 310.0 mytemp= 292.6
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          5 RREMD= 0
< Replica          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10165.8
< Partner          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10147.1
< Metrop=     0.13991 delta=     0.19667E+1 o_scaling=      -1.0
< Rand=       0.99428 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 310.0->310.0
<  NSTEP =        5   TIME(PS) =       0.05  TEMP(K) =   299.1  PRESS =     0.
<  Etot   =     -8305.800  EKtot   =      1891.038  EPtot      =    -10196.839
<  BOND   =        25.126  ANGLE   =        59.209  DIHED      =        82.505
<  1-4 NB =        32.542  1-4 EEL =       537.015  VDWAALS    =      1455.547
<  EELEC  =    -12388.787  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       310.000  REPNUM  =              4  EXCHANGE#  =              5
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10192.372 myTargetTemp= 310.0 mytemp= 299.1
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          6 RREMD= 0
< Replica          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10192.3
< Partner          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10257.3
< Metrop=     0.45759E-1 delta=     0.30843E+1 o_scaling=      -1.0
< Rand=       0.31054 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 310.0->310.0
<  NSTEP =        5   TIME(PS) =       0.06  TEMP(K) =   296.5  PRESS =     0.
<  Etot   =     -8304.639  EKtot   =      1874.734  EPtot      =    -10179.374
<  BOND   =        26.696  ANGLE   =        57.524  DIHED      =        75.829
<  1-4 NB =        34.219  1-4 EEL =       534.228  VDWAALS    =      1449.523
<  EELEC  =    -12357.395  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       310.000  REPNUM  =              4  EXCHANGE#  =              6
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10186.974 myTargetTemp= 310.0 mytemp= 296.5
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          7 RREMD= 0
< Replica          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10186.9
< Partner          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10095.5
< Metrop=     0.29666E-2 delta=     0.58203E+1 o_scaling=      -1.0
< Rand=       0.57107 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 310.0->310.0
<  NSTEP =        5   TIME(PS) =       0.07  TEMP(K) =   301.3  PRESS =     0.
<  Etot   =     -8304.662  EKtot   =      1904.712  EPtot      =    -10209.374
<  BOND   =        21.541  ANGLE   =        62.928  DIHED      =        79.072
<  1-4 NB =        33.537  1-4 EEL =       540.424  VDWAALS    =      1443.738
<  EELEC  =    -12390.616  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       310.000  REPNUM  =              4  EXCHANGE#  =              7
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10202.869 myTargetTemp= 310.0 mytemp= 301.3
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          8 RREMD= 0
< Replica          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10202.8
< Partner          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10236.6
< Metrop=     0.25539 delta=     0.13649E+1 o_scaling=      -1.0
< Rand=       0.91446 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 310.0->310.0
<  NSTEP =        5   TIME(PS) =       0.08  TEMP(K) =   294.7  PRESS =     0.
<  Etot   =     -8303.053  EKtot   =      1863.413  EPtot      =    -10166.466
<  BOND   =        30.371  ANGLE   =        52.554  DIHED      =        80.584
<  1-4 NB =        32.597  1-4 EEL =       541.321  VDWAALS    =      1443.187
<  EELEC  =    -12347.084  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       310.000  REPNUM  =              4  EXCHANGE#  =              8
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10176.268 myTargetTemp= 310.0 mytemp= 294.7
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=          9 RREMD= 0
< Replica          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10176.2
< Partner          Temp= 320.0 Indx=  3 Rep#=  1 EPot=  -10054.4
< Metrop=     0.53000E-3 delta=     0.75426E+1 o_scaling=      -1.0
< Rand=       0.46956 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 310.0->310.0
<  NSTEP =        5   TIME(PS) =       0.09  TEMP(K) =   298.6  PRESS =     0.
<  Etot   =     -8302.858  EKtot   =      1888.002  EPtot      =    -10190.861
<  BOND   =        28.288  ANGLE   =        56.250  DIHED      =        77.307
<  1-4 NB =        33.288  1-4 EEL =       543.376  VDWAALS    =      1460.880
<  EELEC  =    -12390.253  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       310.000  REPNUM  =              4  EXCHANGE#  =              9
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10194.317 myTargetTemp= 310.0 mytemp= 298.6
< ==========================REMD EXCHANGE CALCULATION==========================
< Exch=         10 RREMD= 0
< Replica          Temp= 310.0 Indx=  2 Rep#=  4 EPot=  -10194.3
< Partner          Temp= 300.0 Indx=  1 Rep#=  2 EPot=  -10245.6
< Metrop=     0.10064 delta=     0.22961E+1 o_scaling=      -1.0
< Rand=       0.18787 MyScaling=      -1.0 Success= F
< ========================END REMD EXCHANGE CALCULATION========================
< REMD: checking to see if bath T has changed: 310.0->310.0
<  NSTEP =        5   TIME(PS) =       0.10  TEMP(K) =   291.2  PRESS =     0.
<  Etot   =     -8300.910  EKtot   =      1840.993  EPtot      =    -10141.903
<  BOND   =        33.392  ANGLE   =        64.437  DIHED      =        77.224
<  1-4 NB =        35.289  1-4 EEL =       540.247  VDWAALS    =      1486.361
<  EELEC  =    -12378.857  EHBOND  =         0.  RESTRAINT  =         0.
<  TEMP0  =       310.000  REPNUM  =              4  EXCHANGE#  =             10
<  ------------------------------------------------------------------------------
< REMD: myEptot=     -10154.159 myTargetTemp= 310.0 mytemp= 291.2
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
