possible FAILURE:  check mdout.dhfr_charmm_min.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/chamber/dhfr
162c162
<      18      -5.3222E+3     9.4952E-1     1.0665E+1     CE2       452
>      18      -5.3222E+3     9.4957E-1     1.0667E+1     CE2       452
168c168
<      19      -5.3258E+3     8.9682E-1     8.5171     NH1      2457
>      19      -5.3258E+3     8.9694E-1     8.5186     NH1      2457
### Maximum absolute error in matching lines = 2.00e-03 at line 162 field 4
### Maximum relative error in matching lines = 1.88e-04 at line 162 field 4
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_min.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/chamber/dhfr_cmap
138c138
<      14      -5.4041E+3     9.1032E-1     1.1401E+1     CA        615
>      14      -5.4041E+3     9.1039E-1     1.1402E+1     CA        615
140c140
<  UB      =       33.2590  IMP     =       18.2637  CMAP       =     -115.9296
>  UB      =       33.2592  IMP     =       18.2639  CMAP       =     -115.9306
144c144
<      15      -5.3903E+3     3.8620     1.1187E+2     CA        615
>      15      -5.3903E+3     3.8624     1.1187E+2     CA        615
145c145
<  BOND    =      160.1741  ANGLE   =      420.9025  DIHED      =      746.4595
>  BOND    =      160.1815  ANGLE   =      420.9034  DIHED      =      746.4593
146c146
<  UB      =       31.2532  IMP     =       18.1669  CMAP       =     -110.4936
>  UB      =       31.2533  IMP     =       18.1674  CMAP       =     -110.4943
150c150
<      16      -5.4133E+3     1.4285     4.1504E+1     CA        615
>      16      -5.4133E+3     1.4285     4.1501E+1     CA        615
152c152
<  UB      =       31.8853  IMP     =       15.2652  CMAP       =     -113.9539
>  UB      =       31.8855  IMP     =       15.2654  CMAP       =     -113.9550
156c156
<      17      -5.4173E+3     1.9547     4.8088E+1     C         623
>      17      -5.4173E+3     1.9544     4.8077E+1     C         623
157c157
<  BOND    =      147.0667  ANGLE   =      421.1515  DIHED      =      747.8960
>  BOND    =      147.0645  ANGLE   =      421.1514  DIHED      =      747.8963
162c162
<      18      -5.4192E+3     1.1394     2.1406E+1     C         623
>      18      -5.4192E+3     1.1393     2.1398E+1     C         623
168c168
<      19      -5.4247E+3     9.0484E-1     2.1672E+1     CA        615
>      19      -5.4247E+3     9.0469E-1     2.1664E+1     CA        615
174c174
<      20      -5.4262E+3     1.3558     3.9940E+1     CA        615
>      20      -5.4262E+3     1.3559     3.9945E+1     CA        615
176c176
<  UB      =       31.1755  IMP     =       14.7595  CMAP       =     -119.8137
>  UB      =       31.1757  IMP     =       14.7597  CMAP       =     -119.8149
182c182
<      20      -5.4262E+3     1.3558     3.9940E+1     CA        615
>      20      -5.4262E+3     1.3559     3.9945E+1     CA        615
184c184
<  UB      =       31.1755  IMP     =       14.7595  CMAP       =     -119.8137
>  UB      =       31.1757  IMP     =       14.7597  CMAP       =     -119.8149
### Maximum absolute error in matching lines = 7.40e-03 at line 145 field 3
### Maximum relative error in matching lines = 1.66e-04 at line 168 field 3
---------------------------------------
possible FAILURE:  check nucleosome_md1_ntt1.out.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/nucleosome
55c55
< Molecular dynamics:
>      restraint_wt =   0.
56c56
<      nstlim  =        25, nscm    =         0, nrespa  =         1
> Molecular dynamics:
57c57
<      t       =   0., dt      =   0.00200, vlimit  =  -1.00000
>      nstlim  =        25, nscm    =         0, nrespa  =         1
58c58
< Berendsen (weak-coupling) temperature regulation:
>      t       =   0., dt      =   0.00200, vlimit  =  -1.00000
59c59
<      temp0   = 310.00000, tempi   =   0., tautp   =   1.00000
> Berendsen (weak-coupling) temperature regulation:
60c60
< SHAKE:
>      temp0   = 310.00000, tempi   =   0., tautp   =   1.00000
61c61
<      ntc     =       2, jfastw  =       0
> SHAKE:
62c62
<      tol     =   0.00001
>      ntc     =       2, jfastw  =       0
63c63
<     LOADING THE CONSTRAINED ATOMS AS GROUPS
>      tol     =   0.00001
64c64
<    5.  REFERENCE ATOM COORDINATES
>     LOADING THE CONSTRAINED ATOMS AS GROUPS
65c65
<     ----- READING GROUP     1; TITLE:
>    5.  REFERENCE ATOM COORDINATES
66c66
<  RESTRAIN DNA
>     ----- READING GROUP     1; TITLE:
67c67
<      GROUP    1 HAS HARMONIC CONSTRAINTS     0.10000
>  RESTRAIN DNA
68c68
<  GRP    1 RES    1 TO   294
>      GROUP    1 HAS HARMONIC CONSTRAINTS     0.10000
69c69
<       Number of atoms in this group  =  9348
>  GRP    1 RES    1 TO   294
70c70
<     ----- END OF GROUP READ -----
>       Number of atoms in this group  =  9348
71c71
< --------------------------------------------------------------------------------
>     ----- END OF GROUP READ -----
72c72
<    3.  ATOMIC COORDINATES AND VELOCITIES
> --------------------------------------------------------------------------------
73c73
< --------------------------------------------------------------------------------
>    3.  ATOMIC COORDINATES AND VELOCITIES
74c74
<  begin time read from input coords =   100.000 ps
> --------------------------------------------------------------------------------
75c75
<  Number of triangulated 3-point waters found:        0
>  begin time read from input coords =   100.000 ps
76c76
< --------------------------------------------------------------------------------
>  Number of triangulated 3-point waters found:        0
77c77
<    4.  RESULTS
> --------------------------------------------------------------------------------
78c78
< --------------------------------------------------------------------------------
>    4.  RESULTS
79c79
<  NSTEP =        1   TIME(PS) =     100.002  TEMP(K) =   310.74  PRESS =     0.
> --------------------------------------------------------------------------------
80c80
<  Etot   =    -66426.7447  EKtot   =     19699.0605  EPtot      =    -86125.8053
>  NSTEP =        1   TIME(PS) =     100.002  TEMP(K) =   310.74  PRESS =     0.
81c81
<  BOND   =      5700.4984  ANGLE   =     13634.5836  DIHED      =     17159.8114
>  Etot   =    -66426.7446  EKtot   =     19699.0605  EPtot      =    -86125.8052
82c82
<  1-4 NB =      5646.2117  1-4 EEL =      1400.5190  VDWAALS    =    -13866.7557
>  BOND   =      5700.4984  ANGLE   =     13634.5836  DIHED      =     17159.8114
83c83
<  EELEC  =     -2829.2578  EGB     =   -112971.4158  RESTRAINT  =         0.
>  1-4 NB =      5646.2117  1-4 EEL =      1400.5190  VDWAALS    =    -13866.7556
84c84
<  ------------------------------------------------------------------------------
>  EELEC  =     -2829.2578  EGB     =   -112971.4158  RESTRAINT  =         0.
85c85
<  NSTEP =        2   TIME(PS) =     100.004  TEMP(K) =   311.17  PRESS =     0.
>  ------------------------------------------------------------------------------
86c86
<  Etot   =    -66431.0827  EKtot   =     19726.6836  EPtot      =    -86157.7663
>  NSTEP =        2   TIME(PS) =     100.004  TEMP(K) =   311.17  PRESS =     0.
87c87
<  BOND   =      5699.7166  ANGLE   =     13595.4228  DIHED      =     17168.9197
>  Etot   =    -66431.0827  EKtot   =     19726.6836  EPtot      =    -86157.7663
88c88
<  1-4 NB =      5638.0129  1-4 EEL =      1381.6412  VDWAALS    =    -13862.8323
>  BOND   =      5699.7166  ANGLE   =     13595.4228  DIHED      =     17168.9197
89c89
<  EELEC  =     -2794.3410  EGB     =   -112985.1657  RESTRAINT  =         0.8596
>  1-4 NB =      5638.0129  1-4 EEL =      1381.6412  VDWAALS    =    -13862.8322
90c90
<  EAMBER (non-restraint)  =    -86158.6259
>  EELEC  =     -2794.3409  EGB     =   -112985.1658  RESTRAINT  =         0.8596
91c91
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86158.6259
92c92
<  NSTEP =        3   TIME(PS) =     100.006  TEMP(K) =   310.17  PRESS =     0.
>  ------------------------------------------------------------------------------
93c93
<  Etot   =    -66426.7643  EKtot   =     19663.3125  EPtot      =    -86090.0768
>  NSTEP =        3   TIME(PS) =     100.006  TEMP(K) =   310.17  PRESS =     0.
94c94
<  BOND   =      5744.8342  ANGLE   =     13611.0666  DIHED      =     17166.8092
>  Etot   =    -66426.7643  EKtot   =     19663.3125  EPtot      =    -86090.0768
95c95
<  1-4 NB =      5633.7111  1-4 EEL =      1363.9349  VDWAALS    =    -13859.0767
>  BOND   =      5744.8342  ANGLE   =     13611.0666  DIHED      =     17166.8092
96c96
<  EELEC  =     -2762.2199  EGB     =   -112992.3992  RESTRAINT  =         3.2630
>  1-4 NB =      5633.7111  1-4 EEL =      1363.9349  VDWAALS    =    -13859.0767
97c97
<  EAMBER (non-restraint)  =    -86093.3399
>  EELEC  =     -2762.2199  EGB     =   -112992.3993  RESTRAINT  =         3.2630
98c98
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86093.3398
99c99
<  NSTEP =        4   TIME(PS) =     100.008  TEMP(K) =   308.68  PRESS =     0.
>  ------------------------------------------------------------------------------
100c100
<  Etot   =    -66419.0784  EKtot   =     19568.8672  EPtot      =    -85987.9456
>  NSTEP =        4   TIME(PS) =     100.008  TEMP(K) =   308.68  PRESS =     0.
101c101
<  BOND   =      5785.0856  ANGLE   =     13664.2825  DIHED      =     17153.9857
>  Etot   =    -66419.0786  EKtot   =     19568.8672  EPtot      =    -85987.9458
102c102
<  1-4 NB =      5634.1606  1-4 EEL =      1350.3252  VDWAALS    =    -13854.3379
>  BOND   =      5785.0856  ANGLE   =     13664.2825  DIHED      =     17153.9857
103c103
<  EELEC  =     -2738.9600  EGB     =   -112989.2295  RESTRAINT  =         6.7422
>  1-4 NB =      5634.1606  1-4 EEL =      1350.3252  VDWAALS    =    -13854.3378
104c104
<  EAMBER (non-restraint)  =    -85994.6878
>  EELEC  =     -2738.9601  EGB     =   -112989.2297  RESTRAINT  =         6.7422
105c105
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -85994.6880
106c106
<  NSTEP =        5   TIME(PS) =     100.010  TEMP(K) =   308.37  PRESS =     0.
>  ------------------------------------------------------------------------------
107c107
<  Etot   =    -66417.0290  EKtot   =     19549.0195  EPtot      =    -85966.0485
>  NSTEP =        5   TIME(PS) =     100.010  TEMP(K) =   308.37  PRESS =     0.
108c108
<  BOND   =      5774.7494  ANGLE   =     13683.8671  DIHED      =     17136.6898
>  Etot   =    -66417.0290  EKtot   =     19549.0195  EPtot      =    -85966.0485
109c109
<  1-4 NB =      5638.5931  1-4 EEL =      1343.5263  VDWAALS    =    -13848.6268
>  BOND   =      5774.7494  ANGLE   =     13683.8671  DIHED      =     17136.6898
110c110
<  EELEC  =     -2731.1387  EGB     =   -112974.3972  RESTRAINT  =        10.6885
>  1-4 NB =      5638.5931  1-4 EEL =      1343.5263  VDWAALS    =    -13848.6267
111c111
<  EAMBER (non-restraint)  =    -85976.7370
>  EELEC  =     -2731.1386  EGB     =   -112974.3974  RESTRAINT  =        10.6885
112c112
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -85976.7370
113c113
<  NSTEP =        6   TIME(PS) =     100.012  TEMP(K) =   309.65  PRESS =     0.
>  ------------------------------------------------------------------------------
114c114
<  Etot   =    -66423.0158  EKtot   =     19630.2910  EPtot      =    -86053.3069
>  NSTEP =        6   TIME(PS) =     100.012  TEMP(K) =   309.65  PRESS =     0.
115c115
<  BOND   =      5732.1806  ANGLE   =     13628.7679  DIHED      =     17122.6349
>  Etot   =    -66423.0139  EKtot   =     19630.2930  EPtot      =    -86053.3069
116c116
<  1-4 NB =      5643.4851  1-4 EEL =      1344.7523  VDWAALS    =    -13845.1471
>  BOND   =      5732.1806  ANGLE   =     13628.7679  DIHED      =     17122.6349
117c117
<  EELEC  =     -2742.8625  EGB     =   -112951.6449  RESTRAINT  =        14.5268
>  1-4 NB =      5643.4851  1-4 EEL =      1344.7523  VDWAALS    =    -13845.1471
118c118
<  EAMBER (non-restraint)  =    -86067.8337
>  EELEC  =     -2742.8626  EGB     =   -112951.6449  RESTRAINT  =        14.5268
119c119
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86067.8338
120c120
<  NSTEP =        7   TIME(PS) =     100.014  TEMP(K) =   311.24  PRESS =     0.
>  ------------------------------------------------------------------------------
121c121
<  Etot   =    -66429.6760  EKtot   =     19731.0938  EPtot      =    -86160.7697
>  NSTEP =        7   TIME(PS) =     100.014  TEMP(K) =   311.24  PRESS =     0.
122c122
<  BOND   =      5710.0211  ANGLE   =     13540.4893  DIHED      =     17117.0563
>  Etot   =    -66429.6722  EKtot   =     19731.0977  EPtot      =    -86160.7698
123c123
<  1-4 NB =      5645.7070  1-4 EEL =      1353.1698  VDWAALS    =    -13845.2432
>  BOND   =      5710.0211  ANGLE   =     13540.4893  DIHED      =     17117.0563
124c124
<  EELEC  =     -2772.1567  EGB     =   -112927.6629  RESTRAINT  =        17.8496
>  1-4 NB =      5645.7070  1-4 EEL =      1353.1698  VDWAALS    =    -13845.2431
125c125
<  EAMBER (non-restraint)  =    -86178.6193
>  EELEC  =     -2772.1567  EGB     =   -112927.6631  RESTRAINT  =        17.8496
126c126
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86178.6194
127c127
<  NSTEP =        8   TIME(PS) =     100.016  TEMP(K) =   311.74  PRESS =     0.
>  ------------------------------------------------------------------------------
128c128
<  Etot   =    -66429.1075  EKtot   =     19762.7520  EPtot      =    -86191.8595
>  NSTEP =        8   TIME(PS) =     100.016  TEMP(K) =   311.74  PRESS =     0.
129c129
<  BOND   =      5721.8865  ANGLE   =     13498.9401  DIHED      =     17119.4632
>  Etot   =    -66429.1074  EKtot   =     19762.7520  EPtot      =    -86191.8594
130c130
<  1-4 NB =      5645.1182  1-4 EEL =      1365.7445  VDWAALS    =    -13846.3600
>  BOND   =      5721.8865  ANGLE   =     13498.9401  DIHED      =     17119.4632
131c131
<  EELEC  =     -2808.6990  EGB     =   -112908.4293  RESTRAINT  =        20.4763
>  1-4 NB =      5645.1182  1-4 EEL =      1365.7445  VDWAALS    =    -13846.3599
132c132
<  EAMBER (non-restraint)  =    -86212.3358
>  EELEC  =     -2808.6990  EGB     =   -112908.4293  RESTRAINT  =        20.4763
133c133
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86212.3357
134c134
<  NSTEP =        9   TIME(PS) =     100.018  TEMP(K) =   311.25  PRESS =     0.
>  ------------------------------------------------------------------------------
135c135
<  Etot   =    -66424.3736  EKtot   =     19731.2695  EPtot      =    -86155.6431
>  NSTEP =        9   TIME(PS) =     100.018  TEMP(K) =   311.25  PRESS =     0.
136c136
<  BOND   =      5733.6444  ANGLE   =     13525.9448  DIHED      =     17124.6192
>  Etot   =    -66424.3780  EKtot   =     19731.2656  EPtot      =    -86155.6436
137c137
<  1-4 NB =      5642.1009  1-4 EEL =      1378.3047  VDWAALS    =    -13847.1944
>  BOND   =      5733.6444  ANGLE   =     13525.9448  DIHED      =     17124.6192
138c138
<  EELEC  =     -2838.3437  EGB     =   -112897.1620  RESTRAINT  =        22.4428
>  1-4 NB =      5642.1009  1-4 EEL =      1378.3047  VDWAALS    =    -13847.1945
139c139
<  EAMBER (non-restraint)  =    -86178.0860
>  EELEC  =     -2838.3437  EGB     =   -112897.1623  RESTRAINT  =        22.4428
140c140
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86178.0865
141c141
<  NSTEP =       10   TIME(PS) =     100.020  TEMP(K) =   310.71  PRESS =     0.
>  ------------------------------------------------------------------------------
142c142
<  Etot   =    -66423.8583  EKtot   =     19697.3496  EPtot      =    -86121.2079
>  NSTEP =       10   TIME(PS) =     100.020  TEMP(K) =   310.71  PRESS =     0.
143c143
<  BOND   =      5726.2383  ANGLE   =     13566.4632  DIHED      =     17129.2411
>  Etot   =    -66423.8589  EKtot   =     19697.3496  EPtot      =    -86121.2085
144c144
<  1-4 NB =      5637.9287  1-4 EEL =      1387.9007  VDWAALS    =    -13846.7420
>  BOND   =      5726.2383  ANGLE   =     13566.4632  DIHED      =     17129.2411
145c145
<  EELEC  =     -2852.0058  EGB     =   -112894.1876  RESTRAINT  =        23.9556
>  1-4 NB =      5637.9287  1-4 EEL =      1387.9007  VDWAALS    =    -13846.7417
146c146
<  EAMBER (non-restraint)  =    -86145.1635
>  EELEC  =     -2852.0063  EGB     =   -112894.1881  RESTRAINT  =        23.9556
147c147
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86145.1641
148c148
<  NSTEP =       11   TIME(PS) =     100.022  TEMP(K) =   310.29  PRESS =     0.
>  ------------------------------------------------------------------------------
149c149
<  Etot   =    -66427.2839  EKtot   =     19670.7812  EPtot      =    -86098.0652
>  NSTEP =       11   TIME(PS) =     100.022  TEMP(K) =   310.29  PRESS =     0.
150c150
<  BOND   =      5727.7524  ANGLE   =     13575.6747  DIHED      =     17135.4865
>  Etot   =    -66427.2877  EKtot   =     19670.7773  EPtot      =    -86098.0650
151c151
<  1-4 NB =      5635.1683  1-4 EEL =      1393.9299  VDWAALS    =    -13843.5859
>  BOND   =      5727.7524  ANGLE   =     13575.6748  DIHED      =     17135.4865
152c152
<  EELEC  =     -2849.9576  EGB     =   -112897.8577  RESTRAINT  =        25.3241
>  1-4 NB =      5635.1683  1-4 EEL =      1393.9299  VDWAALS    =    -13843.5858
153c153
<  EAMBER (non-restraint)  =    -86123.3893
>  EELEC  =     -2849.9570  EGB     =   -112897.8582  RESTRAINT  =        25.3241
154c154
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86123.3891
155c155
<  NSTEP =       12   TIME(PS) =     100.024  TEMP(K) =   309.44  PRESS =     0.
>  ------------------------------------------------------------------------------
156c156
<  Etot   =    -66426.2412  EKtot   =     19616.9473  EPtot      =    -86043.1884
>  NSTEP =       12   TIME(PS) =     100.024  TEMP(K) =   309.44  PRESS =     0.
157c157
<  BOND   =      5763.1917  ANGLE   =     13570.6495  DIHED      =     17146.1973
>  Etot   =    -66426.2410  EKtot   =     19616.9473  EPtot      =    -86043.1883
158c158
<  1-4 NB =      5635.6979  1-4 EEL =      1396.6663  VDWAALS    =    -13839.4162
>  BOND   =      5763.1917  ANGLE   =     13570.6496  DIHED      =     17146.1973
159c159
<  EELEC  =     -2838.6016  EGB     =   -112904.4308  RESTRAINT  =        26.8574
>  1-4 NB =      5635.6978  1-4 EEL =      1396.6662  VDWAALS    =    -13839.4161
160c160
<  EAMBER (non-restraint)  =    -86070.0458
>  EELEC  =     -2838.6018  EGB     =   -112904.4304  RESTRAINT  =        26.8574
161c161
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86070.0457
162c162
<  NSTEP =       13   TIME(PS) =     100.026  TEMP(K) =   308.46  PRESS =     0.
>  ------------------------------------------------------------------------------
163c163
<  Etot   =    -66420.1506  EKtot   =     19554.9414  EPtot      =    -85975.0920
>  NSTEP =       13   TIME(PS) =     100.026  TEMP(K) =   308.46  PRESS =     0.
164c164
<  BOND   =      5802.5091  ANGLE   =     13571.7148  DIHED      =     17160.1623
>  Etot   =    -66420.1482  EKtot   =     19554.9434  EPtot      =    -85975.0915
165c165
<  1-4 NB =      5638.5027  1-4 EEL =      1395.7845  VDWAALS    =    -13838.4462
>  BOND   =      5802.5091  ANGLE   =     13571.7149  DIHED      =     17160.1623
166c166
<  EELEC  =     -2824.2595  EGB     =   -112909.8151  RESTRAINT  =        28.7552
>  1-4 NB =      5638.5027  1-4 EEL =      1395.7845  VDWAALS    =    -13838.4460
167c167
<  EAMBER (non-restraint)  =    -86003.8473
>  EELEC  =     -2824.2598  EGB     =   -112909.8144  RESTRAINT  =        28.7552
168c168
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86003.8468
169c169
<  NSTEP =       14   TIME(PS) =     100.028  TEMP(K) =   308.58  PRESS =     0.
>  ------------------------------------------------------------------------------
170c170
<  Etot   =    -66417.9476  EKtot   =     19562.4629  EPtot      =    -85980.4105
>  NSTEP =       14   TIME(PS) =     100.028  TEMP(K) =   308.58  PRESS =     0.
171c171
<  BOND   =      5795.9317  ANGLE   =     13553.3217  DIHED      =     17172.9204
>  Etot   =    -66417.9474  EKtot   =     19562.4629  EPtot      =    -85980.4103
172c172
<  1-4 NB =      5638.7925  1-4 EEL =      1391.4633  VDWAALS    =    -13841.0944
>  BOND   =      5795.9317  ANGLE   =     13553.3218  DIHED      =     17172.9204
173c173
<  EELEC  =     -2811.5072  EGB     =   -112911.2988  RESTRAINT  =        31.0604
>  1-4 NB =      5638.7924  1-4 EEL =      1391.4633  VDWAALS    =    -13841.0942
174c174
<  EAMBER (non-restraint)  =    -86011.4708
>  EELEC  =     -2811.5073  EGB     =   -112911.2987  RESTRAINT  =        31.0604
175c175
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86011.4706
176c176
<  NSTEP =       15   TIME(PS) =     100.030  TEMP(K) =   310.15  PRESS =     0.
>  ------------------------------------------------------------------------------
177c177
<  Etot   =    -66424.5493  EKtot   =     19661.5469  EPtot      =    -86086.0962
>  NSTEP =       15   TIME(PS) =     100.030  TEMP(K) =   310.15  PRESS =     0.
178c178
<  BOND   =      5750.1900  ANGLE   =     13489.8102  DIHED      =     17180.0521
>  Etot   =    -66424.5511  EKtot   =     19661.5449  EPtot      =    -86086.0960
179c179
<  1-4 NB =      5634.5191  1-4 EEL =      1385.3576  VDWAALS    =    -13845.5810
>  BOND   =      5750.1900  ANGLE   =     13489.8103  DIHED      =     17180.0521
180c180
<  EELEC  =     -2805.0750  EGB     =   -112909.0648  RESTRAINT  =        33.6956
>  1-4 NB =      5634.5191  1-4 EEL =      1385.3575  VDWAALS    =    -13845.5811
181c181
<  EAMBER (non-restraint)  =    -86119.7918
>  EELEC  =     -2805.0737  EGB     =   -112909.0657  RESTRAINT  =        33.6956
182c182
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86119.7916
183c183
<  NSTEP =       16   TIME(PS) =     100.032  TEMP(K) =   311.71  PRESS =     0.
>  ------------------------------------------------------------------------------
184c184
<  Etot   =    -66432.4236  EKtot   =     19760.4492  EPtot      =    -86192.8728
>  NSTEP =       16   TIME(PS) =     100.032  TEMP(K) =   311.71  PRESS =     0.
185c185
<  BOND   =      5727.0678  ANGLE   =     13418.1193  DIHED      =     17179.4410
>  Etot   =    -66432.4235  EKtot   =     19760.4492  EPtot      =    -86192.8728
186c186
<  1-4 NB =      5629.5803  1-4 EEL =      1378.8288  VDWAALS    =    -13848.3618
>  BOND   =      5727.0678  ANGLE   =     13418.1193  DIHED      =     17179.4410
187c187
<  EELEC  =     -2808.7834  EGB     =   -112905.3020  RESTRAINT  =        36.5370
>  1-4 NB =      5629.5803  1-4 EEL =      1378.8288  VDWAALS    =    -13848.3618
188c188
<  EAMBER (non-restraint)  =    -86229.4099
>  EELEC  =     -2808.7827  EGB     =   -112905.3025  RESTRAINT  =        36.5370
189c189
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86229.4098
190c190
<  NSTEP =       17   TIME(PS) =     100.034  TEMP(K) =   311.61  PRESS =     0.
>  ------------------------------------------------------------------------------
191c191
<  Etot   =    -66431.6409  EKtot   =     19754.2363  EPtot      =    -86185.8772
>  NSTEP =       17   TIME(PS) =     100.034  TEMP(K) =   311.61  PRESS =     0.
192c192
<  BOND   =      5756.9363  ANGLE   =     13414.8371  DIHED      =     17172.0256
>  Etot   =    -66431.6388  EKtot   =     19754.2383  EPtot      =    -86185.8771
193c193
<  1-4 NB =      5628.0864  1-4 EEL =      1370.8388  VDWAALS    =    -13843.7244
>  BOND   =      5756.9363  ANGLE   =     13414.8371  DIHED      =     17172.0256
194c194
<  EELEC  =     -2821.4843  EGB     =   -112902.8484  RESTRAINT  =        39.4558
>  1-4 NB =      5628.0863  1-4 EEL =      1370.8387  VDWAALS    =    -13843.7245
195c195
<  EAMBER (non-restraint)  =    -86225.3331
>  EELEC  =     -2821.4842  EGB     =   -112902.8483  RESTRAINT  =        39.4558
196c196
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86225.3329
197c197
<  NSTEP =       18   TIME(PS) =     100.036  TEMP(K) =   310.08  PRESS =     0.
>  ------------------------------------------------------------------------------
198c198
<  Etot   =    -66423.2299  EKtot   =     19657.4766  EPtot      =    -86080.7064
>  NSTEP =       18   TIME(PS) =     100.036  TEMP(K) =   310.08  PRESS =     0.
199c199
<  BOND   =      5793.5262  ANGLE   =     13503.9459  DIHED      =     17161.7884
>  Etot   =    -66423.2277  EKtot   =     19657.4785  EPtot      =    -86080.7062
200c200
<  1-4 NB =      5629.4074  1-4 EEL =      1358.8594  VDWAALS    =    -13830.0663
>  BOND   =      5793.5262  ANGLE   =     13503.9460  DIHED      =     17161.7884
201c201
<  EELEC  =     -2836.4733  EGB     =   -112904.0197  RESTRAINT  =        42.3255
>  1-4 NB =      5629.4073  1-4 EEL =      1358.8594  VDWAALS    =    -13830.0660
202c202
<  EAMBER (non-restraint)  =    -86123.0320
>  EELEC  =     -2836.4736  EGB     =   -112904.0194  RESTRAINT  =        42.3255
203c203
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86123.0317
204c204
<  NSTEP =       19   TIME(PS) =     100.038  TEMP(K) =   308.94  PRESS =     0.
>  ------------------------------------------------------------------------------
205c205
<  Etot   =    -66418.5354  EKtot   =     19584.8379  EPtot      =    -86003.3733
>  NSTEP =       19   TIME(PS) =     100.038  TEMP(K) =   308.94  PRESS =     0.
206c206
<  BOND   =      5781.3135  ANGLE   =     13611.7117  DIHED      =     17156.0302
>  Etot   =    -66418.5353  EKtot   =     19584.8379  EPtot      =    -86003.3731
207c207
<  1-4 NB =      5630.0193  1-4 EEL =      1342.4050  VDWAALS    =    -13813.6956
>  BOND   =      5781.3135  ANGLE   =     13611.7118  DIHED      =     17156.0302
208c208
<  EELEC  =     -2845.8753  EGB     =   -112910.3105  RESTRAINT  =        45.0285
>  1-4 NB =      5630.0192  1-4 EEL =      1342.4049  VDWAALS    =    -13813.6954
209c209
<  EAMBER (non-restraint)  =    -86048.4017
>  EELEC  =     -2845.8749  EGB     =   -112910.3110  RESTRAINT  =        45.0285
210c210
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86048.4016
211c211
<  NSTEP =       20   TIME(PS) =     100.040  TEMP(K) =   309.12  PRESS =     0.
>  ------------------------------------------------------------------------------
212c212
<  Etot   =    -66424.4737  EKtot   =     19596.5117  EPtot      =    -86020.9854
>  NSTEP =       20   TIME(PS) =     100.040  TEMP(K) =   309.12  PRESS =     0.
213c213
<  BOND   =      5741.5646  ANGLE   =     13647.0066  DIHED      =     17161.4110
>  Etot   =    -66424.4733  EKtot   =     19596.5117  EPtot      =    -86020.9850
214c214
<  1-4 NB =      5628.3515  1-4 EEL =      1324.0365  VDWAALS    =    -13804.7694
>  BOND   =      5741.5647  ANGLE   =     13647.0066  DIHED      =     17161.4110
215c215
<  EELEC  =     -2843.4119  EGB     =   -112922.6638  RESTRAINT  =        47.4893
>  1-4 NB =      5628.3515  1-4 EEL =      1324.0364  VDWAALS    =    -13804.7695
216c216
<  EAMBER (non-restraint)  =    -86068.4747
>  EELEC  =     -2843.4115  EGB     =   -112922.6635  RESTRAINT  =        47.4893
217c217
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86068.4743
218c218
<  NSTEP =       21   TIME(PS) =     100.042  TEMP(K) =   309.40  PRESS =     0.
>  ------------------------------------------------------------------------------
219c219
<  Etot   =    -66432.0988  EKtot   =     19613.9473  EPtot      =    -86046.0460
>  NSTEP =       21   TIME(PS) =     100.042  TEMP(K) =   309.40  PRESS =     0.
220c220
<  BOND   =      5749.3112  ANGLE   =     13614.8532  DIHED      =     17176.6702
>  Etot   =    -66432.0989  EKtot   =     19613.9473  EPtot      =    -86046.0462
221c221
<  1-4 NB =      5626.6549  1-4 EEL =      1306.4353  VDWAALS    =    -13804.8121
>  BOND   =      5749.3112  ANGLE   =     13614.8532  DIHED      =     17176.6702
222c222
<  EELEC  =     -2823.6315  EGB     =   -112941.2443  RESTRAINT  =        49.7170
>  1-4 NB =      5626.6549  1-4 EEL =      1306.4352  VDWAALS    =    -13804.8121
223c223
<  EAMBER (non-restraint)  =    -86095.7631
>  EELEC  =     -2823.6317  EGB     =   -112941.2441  RESTRAINT  =        49.7170
224c224
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86095.7632
225c225
<  NSTEP =       22   TIME(PS) =     100.044  TEMP(K) =   308.26  PRESS =     0.
>  ------------------------------------------------------------------------------
226c226
<  Etot   =    -66428.3346  EKtot   =     19541.7949  EPtot      =    -85970.1295
>  NSTEP =       22   TIME(PS) =     100.044  TEMP(K) =   308.26  PRESS =     0.
227c227
<  BOND   =      5826.2081  ANGLE   =     13596.1739  DIHED      =     17192.9475
>  Etot   =    -66428.3328  EKtot   =     19541.7969  EPtot      =    -85970.1297
228c228
<  1-4 NB =      5627.7699  1-4 EEL =      1290.6344  VDWAALS    =    -13807.1079
>  BOND   =      5826.2082  ANGLE   =     13596.1739  DIHED      =     17192.9475
229c229
<  EELEC  =     -2783.7748  EGB     =   -112964.7847  RESTRAINT  =        51.8041
>  1-4 NB =      5627.7698  1-4 EEL =      1290.6343  VDWAALS    =    -13807.1080
230c230
<  EAMBER (non-restraint)  =    -86021.9337
>  EELEC  =     -2783.7746  EGB     =   -112964.7851  RESTRAINT  =        51.8041
231c231
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86021.9339
232c232
<  NSTEP =       23   TIME(PS) =     100.046  TEMP(K) =   306.45  PRESS =     0.
>  ------------------------------------------------------------------------------
233c233
<  Etot   =    -66417.9039  EKtot   =     19427.4844  EPtot      =    -85845.3883
>  NSTEP =       23   TIME(PS) =     100.046  TEMP(K) =   306.45  PRESS =     0.
234c234
<  BOND   =      5899.0084  ANGLE   =     13621.5776  DIHED      =     17201.0728
>  Etot   =    -66417.9046  EKtot   =     19427.4844  EPtot      =    -85845.3890
235c235
<  1-4 NB =      5631.6649  1-4 EEL =      1278.3276  VDWAALS    =    -13811.3353
>  BOND   =      5899.0085  ANGLE   =     13621.5777  DIHED      =     17201.0729
236c236
<  EELEC  =     -2728.3257  EGB     =   -112991.2508  RESTRAINT  =        53.8722
>  1-4 NB =      5631.6648  1-4 EEL =      1278.3275  VDWAALS    =    -13811.3354
237c237
<  EAMBER (non-restraint)  =    -85899.2604
>  EELEC  =     -2728.3252  EGB     =   -112991.2519  RESTRAINT  =        53.8722
238c238
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -85899.2611
239c239
<  NSTEP =       24   TIME(PS) =     100.048  TEMP(K) =   306.07  PRESS =     0.
>  ------------------------------------------------------------------------------
240c240
<  Etot   =    -66415.1039  EKtot   =     19403.1035  EPtot      =    -85818.2075
>  NSTEP =       24   TIME(PS) =     100.048  TEMP(K) =   306.07  PRESS =     0.
241c241
<  BOND   =      5885.1041  ANGLE   =     13639.7131  DIHED      =     17195.8073
>  Etot   =    -66415.1071  EKtot   =     19403.1016  EPtot      =    -85818.2086
242c242
<  1-4 NB =      5637.3665  1-4 EEL =      1274.2196  VDWAALS    =    -13819.3808
>  BOND   =      5885.1041  ANGLE   =     13639.7132  DIHED      =     17195.8073
243c243
<  EELEC  =     -2669.5722  EGB     =   -113017.4843  RESTRAINT  =        56.0193
>  1-4 NB =      5637.3665  1-4 EEL =      1274.2196  VDWAALS    =    -13819.3811
244c244
<  EAMBER (non-restraint)  =    -85874.2268
>  EELEC  =     -2669.5741  EGB     =   -113017.4834  RESTRAINT  =        56.0193
245c245
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -85874.2279
246c246
<  NSTEP =       25   TIME(PS) =     100.050  TEMP(K) =   307.60  PRESS =     0.
>  ------------------------------------------------------------------------------
247c247
<  Etot   =    -66423.3022  EKtot   =     19500.0957  EPtot      =    -85923.3979
>  NSTEP =       25   TIME(PS) =     100.050  TEMP(K) =   307.60  PRESS =     0.
248c248
<  BOND   =      5791.6043  ANGLE   =     13613.5203  DIHED      =     17177.7274
>  Etot   =    -66423.3043  EKtot   =     19500.0938  EPtot      =    -85923.3981
249c249
<  1-4 NB =      5644.7192  1-4 EEL =      1282.8553  VDWAALS    =    -13829.9628
>  BOND   =      5791.6043  ANGLE   =     13613.5204  DIHED      =     17177.7274
250c250
<  EELEC  =     -2620.6910  EGB     =   -113041.4761  RESTRAINT  =        58.3055
>  1-4 NB =      5644.7192  1-4 EEL =      1282.8552  VDWAALS    =    -13829.9626
251c251
<  EAMBER (non-restraint)  =    -85981.7034
>  EELEC  =     -2620.6911  EGB     =   -113041.4764  RESTRAINT  =        58.3055
252c252
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -85981.7036
253c253
<       A V E R A G E S   O V E R      25 S T E P S
>  ------------------------------------------------------------------------------
254c254
<  NSTEP =       25   TIME(PS) =     100.050  TEMP(K) =   309.60  PRESS =     0.
>       A V E R A G E S   O V E R      25 S T E P S
255c255
<  Etot   =    -66424.5580  EKtot   =     19626.6527  EPtot      =    -86051.2106
>  NSTEP =       25   TIME(PS) =     100.050  TEMP(K) =   309.60  PRESS =     0.
256c256
<  BOND   =      5764.8030  ANGLE   =     13575.6983  DIHED      =     17158.7588
>  Etot   =    -66424.5581  EKtot   =     19626.6527  EPtot      =    -86051.2107
257c257
<  1-4 NB =      5636.0532  1-4 EEL =      1353.6184  VDWAALS    =    -13837.7462
>  BOND   =      5764.8030  ANGLE   =     13575.6983  DIHED      =     17158.7588
258c258
<  EELEC  =     -2791.2564  EGB     =   -112941.0218  RESTRAINT  =        29.8821
>  1-4 NB =      5636.0532  1-4 EEL =      1353.6184  VDWAALS    =    -13837.7462
259c259
<  EAMBER (non-restraint)  =    -86081.0927
>  EELEC  =     -2791.2564  EGB     =   -112941.0219  RESTRAINT  =        29.8821
260c260
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86081.0928
261c261
<       R M S  F L U C T U A T I O N S
>  ------------------------------------------------------------------------------
262c262
<  NSTEP =       25   TIME(PS) =     100.050  TEMP(K) =     1.53  PRESS =     0.
>       R M S  F L U C T U A T I O N S
263c263
<  Etot   =         4.9741  EKtot   =        96.8866  EPtot      =       100.6834
>  NSTEP =       25   TIME(PS) =     100.050  TEMP(K) =     1.53  PRESS =     0.
264c264
<  BOND   =        49.7839  ANGLE   =        68.3830  DIHED      =        23.9159
>  Etot   =         4.9737  EKtot   =        96.8868  EPtot      =       100.6832
265c265
<  1-4 NB =         6.0276  1-4 EEL =        39.0099  VDWAALS    =        17.6374
>  BOND   =        49.7839  ANGLE   =        68.3830  DIHED      =        23.9159
266c266
<  EELEC  =        57.5761  EGB     =        42.3835  RESTRAINT  =        17.5785
>  1-4 NB =         6.0276  1-4 EEL =        39.0099  VDWAALS    =        17.6374
267c267
<  EAMBER (non-restraint)  =        83.1049
>  EELEC  =        57.5759  EGB     =        42.3835  RESTRAINT  =        17.5785
268c268
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        83.1047
269c269
< --------------------------------------------------------------------------------
>  ------------------------------------------------------------------------------
270c270
<    5.  TIMINGS
> --------------------------------------------------------------------------------
271c271
< --------------------------------------------------------------------------------
>    5.  TIMINGS
---------------------------------------
possible FAILURE:  check nucleosome_md2_ntt0.out.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/nucleosome
54c54
< Molecular dynamics:
>      restraint_wt =   0.
55c55
<      nstlim  =        25, nscm    =         0, nrespa  =         1
> Molecular dynamics:
56c56
<      t       =   0., dt      =   0.00200, vlimit  =  -1.00000
>      nstlim  =        25, nscm    =         0, nrespa  =         1
57c57
< SHAKE:
>      t       =   0., dt      =   0.00200, vlimit  =  -1.00000
58c58
<      ntc     =       2, jfastw  =       0
> SHAKE:
59c59
<      tol     =   0.
>      ntc     =       2, jfastw  =       0
60c60
<     LOADING THE CONSTRAINED ATOMS AS GROUPS
>      tol     =   0.
61c61
<    5.  REFERENCE ATOM COORDINATES
>     LOADING THE CONSTRAINED ATOMS AS GROUPS
62c62
<     ----- READING GROUP     1; TITLE:
>    5.  REFERENCE ATOM COORDINATES
63c63
<  RESTRAIN DNA
>     ----- READING GROUP     1; TITLE:
64c64
<      GROUP    1 HAS HARMONIC CONSTRAINTS     0.10000
>  RESTRAIN DNA
65c65
<  GRP    1 RES    1 TO   294
>      GROUP    1 HAS HARMONIC CONSTRAINTS     0.10000
66c66
<       Number of atoms in this group  =  9348
>  GRP    1 RES    1 TO   294
67c67
<     ----- END OF GROUP READ -----
>       Number of atoms in this group  =  9348
68c68
< --------------------------------------------------------------------------------
>     ----- END OF GROUP READ -----
69c69
<    3.  ATOMIC COORDINATES AND VELOCITIES
> --------------------------------------------------------------------------------
70c70
< --------------------------------------------------------------------------------
>    3.  ATOMIC COORDINATES AND VELOCITIES
71c71
<  begin time read from input coords =   200.000 ps
> --------------------------------------------------------------------------------
72c72
<  Number of triangulated 3-point waters found:        0
>  begin time read from input coords =   200.000 ps
73c73
< --------------------------------------------------------------------------------
>  Number of triangulated 3-point waters found:        0
74c74
<    4.  RESULTS
> --------------------------------------------------------------------------------
75c75
< --------------------------------------------------------------------------------
>    4.  RESULTS
76c76
<  NSTEP =        1   TIME(PS) =     200.002  TEMP(K) =   310.17  PRESS =     0.
> --------------------------------------------------------------------------------
77c77
<  Etot   =    -66963.0626  EKtot   =     19662.9082  EPtot      =    -86625.9708
>  NSTEP =        1   TIME(PS) =     200.002  TEMP(K) =   310.17  PRESS =     0.
78c78
<  BOND   =      5744.7263  ANGLE   =     13689.7215  DIHED      =     16962.3180
>  Etot   =    -66963.0605  EKtot   =     19662.9102  EPtot      =    -86625.9707
79c79
<  1-4 NB =      5627.6661  1-4 EEL =      1573.5591  VDWAALS    =    -13379.3284
>  BOND   =      5744.7263  ANGLE   =     13689.7215  DIHED      =     16962.3180
80c80
<  EELEC  =    -11329.3265  EGB     =   -105515.3068  RESTRAINT  =         0.
>  1-4 NB =      5627.6661  1-4 EEL =      1573.5591  VDWAALS    =    -13379.3283
81c81
<  ------------------------------------------------------------------------------
>  EELEC  =    -11329.3265  EGB     =   -105515.3068  RESTRAINT  =         0.
82c82
<  NSTEP =        2   TIME(PS) =     200.004  TEMP(K) =   310.04  PRESS =     0.
>  ------------------------------------------------------------------------------
83c83
<  Etot   =    -66963.2322  EKtot   =     19654.9844  EPtot      =    -86618.2166
>  NSTEP =        2   TIME(PS) =     200.004  TEMP(K) =   310.04  PRESS =     0.
84c84
<  BOND   =      5723.8890  ANGLE   =     13684.5318  DIHED      =     16971.7375
>  Etot   =    -66963.2320  EKtot   =     19654.9844  EPtot      =    -86618.2164
85c85
<  1-4 NB =      5627.6597  1-4 EEL =      1602.8034  VDWAALS    =    -13375.5329
>  BOND   =      5723.8890  ANGLE   =     13684.5318  DIHED      =     16971.7375
86c86
<  EELEC  =    -11336.1696  EGB     =   -105518.0143  RESTRAINT  =         0.8788
>  1-4 NB =      5627.6597  1-4 EEL =      1602.8034  VDWAALS    =    -13375.5328
87c87
<  EAMBER (non-restraint)  =    -86619.0954
>  EELEC  =    -11336.1696  EGB     =   -105518.0142  RESTRAINT  =         0.8788
88c88
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86619.0952
89c89
<  NSTEP =        3   TIME(PS) =     200.006  TEMP(K) =   310.11  PRESS =     0.
>  ------------------------------------------------------------------------------
90c90
<  Etot   =    -66964.1688  EKtot   =     19659.0078  EPtot      =    -86623.1766
>  NSTEP =        3   TIME(PS) =     200.006  TEMP(K) =   310.11  PRESS =     0.
91c91
<  BOND   =      5679.7900  ANGLE   =     13697.5868  DIHED      =     16978.7910
>  Etot   =    -66964.1685  EKtot   =     19659.0078  EPtot      =    -86623.1763
92c92
<  1-4 NB =      5628.4507  1-4 EEL =      1647.6248  VDWAALS    =    -13377.3727
>  BOND   =      5679.7900  ANGLE   =     13697.5868  DIHED      =     16978.7910
93c93
<  EELEC  =    -11358.9684  EGB     =   -105522.4324  RESTRAINT  =         3.3537
>  1-4 NB =      5628.4507  1-4 EEL =      1647.6248  VDWAALS    =    -13377.3726
94c94
<  EAMBER (non-restraint)  =    -86626.5303
>  EELEC  =    -11358.9683  EGB     =   -105522.4324  RESTRAINT  =         3.3537
95c95
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86626.5300
96c96
<  NSTEP =        4   TIME(PS) =     200.008  TEMP(K) =   310.13  PRESS =     0.
>  ------------------------------------------------------------------------------
97c97
<  Etot   =    -66964.7672  EKtot   =     19660.3633  EPtot      =    -86625.1305
>  NSTEP =        4   TIME(PS) =     200.008  TEMP(K) =   310.13  PRESS =     0.
98c98
<  BOND   =      5661.2819  ANGLE   =     13704.6626  DIHED      =     16979.7808
>  Etot   =    -66964.7674  EKtot   =     19660.3633  EPtot      =    -86625.1307
99c99
<  1-4 NB =      5626.7510  1-4 EEL =      1692.6057  VDWAALS    =    -13380.8102
>  BOND   =      5661.2819  ANGLE   =     13704.6627  DIHED      =     16979.7808
100c100
<  EELEC  =    -11393.5295  EGB     =   -105522.8228  RESTRAINT  =         6.9499
>  1-4 NB =      5626.7510  1-4 EEL =      1692.6057  VDWAALS    =    -13380.8101
101c101
<  EAMBER (non-restraint)  =    -86632.0804
>  EELEC  =    -11393.5295  EGB     =   -105522.8230  RESTRAINT  =         6.9499
102c102
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86632.0806
103c103
<  NSTEP =        5   TIME(PS) =     200.010  TEMP(K) =   310.00  PRESS =     0.
>  ------------------------------------------------------------------------------
104c104
<  Etot   =    -66963.2382  EKtot   =     19652.5039  EPtot      =    -86615.7421
>  NSTEP =        5   TIME(PS) =     200.010  TEMP(K) =   310.00  PRESS =     0.
105c105
<  BOND   =      5709.0770  ANGLE   =     13674.3929  DIHED      =     16973.0040
>  Etot   =    -66963.2381  EKtot   =     19652.5039  EPtot      =    -86615.7421
106c106
<  1-4 NB =      5622.6663  1-4 EEL =      1720.5309  VDWAALS    =    -13381.1782
>  BOND   =      5709.0770  ANGLE   =     13674.3929  DIHED      =     16973.0040
107c107
<  EELEC  =    -11430.6868  EGB     =   -105514.5651  RESTRAINT  =        11.0169
>  1-4 NB =      5622.6663  1-4 EEL =      1720.5309  VDWAALS    =    -13381.1782
108c108
<  EAMBER (non-restraint)  =    -86626.7590
>  EELEC  =    -11430.6868  EGB     =   -105514.5650  RESTRAINT  =        11.0169
109c109
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86626.7589
110c110
<  NSTEP =        6   TIME(PS) =     200.012  TEMP(K) =   310.07  PRESS =     0.
>  ------------------------------------------------------------------------------
111c111
<  Etot   =    -66961.1500  EKtot   =     19656.9551  EPtot      =    -86618.1050
>  NSTEP =        6   TIME(PS) =     200.012  TEMP(K) =   310.07  PRESS =     0.
112c112
<  BOND   =      5802.0033  ANGLE   =     13601.2755  DIHED      =     16959.3988
>  Etot   =    -66961.1496  EKtot   =     19656.9551  EPtot      =    -86618.1046
113c113
<  1-4 NB =      5619.8183  1-4 EEL =      1720.2554  VDWAALS    =    -13377.6996
>  BOND   =      5802.0033  ANGLE   =     13601.2756  DIHED      =     16959.3988
114c114
<  EELEC  =    -11462.1931  EGB     =   -105495.8985  RESTRAINT  =        14.9348
>  1-4 NB =      5619.8183  1-4 EEL =      1720.2554  VDWAALS    =    -13377.6996
115c115
<  EAMBER (non-restraint)  =    -86633.0399
>  EELEC  =    -11462.1929  EGB     =   -105495.8983  RESTRAINT  =        14.9348
116c116
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86633.0395
117c117
<  NSTEP =        7   TIME(PS) =     200.014  TEMP(K) =   310.71  PRESS =     0.
>  ------------------------------------------------------------------------------
118c118
<  Etot   =    -66963.2914  EKtot   =     19697.3809  EPtot      =    -86660.6723
>  NSTEP =        7   TIME(PS) =     200.014  TEMP(K) =   310.71  PRESS =     0.
119c119
<  BOND   =      5869.9367  ANGLE   =     13525.4927  DIHED      =     16943.5205
>  Etot   =    -66963.2901  EKtot   =     19697.3828  EPtot      =    -86660.6729
120c120
<  1-4 NB =      5619.6031  1-4 EEL =      1691.3912  VDWAALS    =    -13375.1308
>  BOND   =      5869.9367  ANGLE   =     13525.4927  DIHED      =     16943.5205
121c121
<  EELEC  =    -11484.5566  EGB     =   -105469.2155  RESTRAINT  =        18.2864
>  1-4 NB =      5619.6031  1-4 EEL =      1691.3912  VDWAALS    =    -13375.1308
122c122
<  EAMBER (non-restraint)  =    -86678.9587
>  EELEC  =    -11484.5572  EGB     =   -105469.2155  RESTRAINT  =        18.2864
123c123
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86678.9593
124c124
<  NSTEP =        8   TIME(PS) =     200.016  TEMP(K) =   311.43  PRESS =     0.
>  ------------------------------------------------------------------------------
125c125
<  Etot   =    -66968.4245  EKtot   =     19742.8145  EPtot      =    -86711.2389
>  NSTEP =        8   TIME(PS) =     200.016  TEMP(K) =   311.43  PRESS =     0.
126c126
<  BOND   =      5872.4518  ANGLE   =     13512.6149  DIHED      =     16932.9405
>  Etot   =    -66968.4259  EKtot   =     19742.8125  EPtot      =    -86711.2384
127c127
<  1-4 NB =      5620.5140  1-4 EEL =      1643.9552  VDWAALS    =    -13376.2951
>  BOND   =      5872.4519  ANGLE   =     13512.6149  DIHED      =     16932.9405
128c128
<  EELEC  =    -11498.4329  EGB     =   -105439.9101  RESTRAINT  =        20.9227
>  1-4 NB =      5620.5140  1-4 EEL =      1643.9552  VDWAALS    =    -13376.2949
129c129
<  EAMBER (non-restraint)  =    -86732.1616
>  EELEC  =    -11498.4322  EGB     =   -105439.9104  RESTRAINT  =        20.9227
130c130
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86732.1611
131c131
<  NSTEP =        9   TIME(PS) =     200.018  TEMP(K) =   311.19  PRESS =     0.
>  ------------------------------------------------------------------------------
132c132
<  Etot   =    -66968.6948  EKtot   =     19727.9609  EPtot      =    -86696.6557
>  NSTEP =        9   TIME(PS) =     200.018  TEMP(K) =   311.19  PRESS =     0.
133c133
<  BOND   =      5843.6020  ANGLE   =     13583.5969  DIHED      =     16934.9163
>  Etot   =    -66968.6955  EKtot   =     19727.9609  EPtot      =    -86696.6564
134c134
<  1-4 NB =      5620.5942  1-4 EEL =      1594.7478  VDWAALS    =    -13376.9774
>  BOND   =      5843.6020  ANGLE   =     13583.5969  DIHED      =     16934.9163
135c135
<  EELEC  =    -11506.3948  EGB     =   -105413.6584  RESTRAINT  =        22.9177
>  1-4 NB =      5620.5942  1-4 EEL =      1594.7478  VDWAALS    =    -13376.9773
136c136
<  EAMBER (non-restraint)  =    -86719.5734
>  EELEC  =    -11506.3953  EGB     =   -105413.6587  RESTRAINT  =        22.9177
137c137
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86719.5741
138c138
<  NSTEP =       10   TIME(PS) =     200.020  TEMP(K) =   310.00  PRESS =     0.
>  ------------------------------------------------------------------------------
139c139
<  Etot   =    -66962.4729  EKtot   =     19652.3965  EPtot      =    -86614.8694
>  NSTEP =       10   TIME(PS) =     200.020  TEMP(K) =   310.00  PRESS =     0.
140c140
<  BOND   =      5844.4791  ANGLE   =     13665.9194  DIHED      =     16951.9452
>  Etot   =    -66962.4710  EKtot   =     19652.3984  EPtot      =    -86614.8694
141c141
<  1-4 NB =      5617.2650  1-4 EEL =      1561.8200  VDWAALS    =    -13374.2421
>  BOND   =      5844.4791  ANGLE   =     13665.9194  DIHED      =     16951.9452
142c142
<  EELEC  =    -11511.6783  EGB     =   -105394.8492  RESTRAINT  =        24.4716
>  1-4 NB =      5617.2650  1-4 EEL =      1561.8199  VDWAALS    =    -13374.2421
143c143
<  EAMBER (non-restraint)  =    -86639.3410
>  EELEC  =    -11511.6777  EGB     =   -105394.8499  RESTRAINT  =        24.4716
144c144
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86639.3410
145c145
<  NSTEP =       11   TIME(PS) =     200.022  TEMP(K) =   309.12  PRESS =     0.
>  ------------------------------------------------------------------------------
146c146
<  Etot   =    -66958.4691  EKtot   =     19596.6777  EPtot      =    -86555.1468
>  NSTEP =       11   TIME(PS) =     200.022  TEMP(K) =   309.12  PRESS =     0.
147c147
<  BOND   =      5890.4256  ANGLE   =     13659.1317  DIHED      =     16978.2792
>  Etot   =    -66958.4716  EKtot   =     19596.6758  EPtot      =    -86555.1474
148c148
<  1-4 NB =      5608.1302  1-4 EEL =      1557.7107  VDWAALS    =    -13369.9137
>  BOND   =      5890.4256  ANGLE   =     13659.1317  DIHED      =     16978.2792
149c149
<  EELEC  =    -11518.4212  EGB     =   -105386.3257  RESTRAINT  =        25.8363
>  1-4 NB =      5608.1302  1-4 EEL =      1557.7107  VDWAALS    =    -13369.9136
150c150
<  EAMBER (non-restraint)  =    -86580.9832
>  EELEC  =    -11518.4215  EGB     =   -105386.3260  RESTRAINT  =        25.8363
151c151
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86580.9837
152c152
<  NSTEP =       12   TIME(PS) =     200.024  TEMP(K) =   309.38  PRESS =     0.
>  ------------------------------------------------------------------------------
153c153
<  Etot   =    -66962.0457  EKtot   =     19613.0742  EPtot      =    -86575.1200
>  NSTEP =       12   TIME(PS) =     200.024  TEMP(K) =   309.38  PRESS =     0.
154c154
<  BOND   =      5943.5360  ANGLE   =     13559.3887  DIHED      =     17000.7576
>  Etot   =    -66962.0453  EKtot   =     19613.0742  EPtot      =    -86575.1195
155c155
<  1-4 NB =      5594.7874  1-4 EEL =      1582.9687  VDWAALS    =    -13366.2488
>  BOND   =      5943.5360  ANGLE   =     13559.3887  DIHED      =     17000.7576
156c156
<  EELEC  =    -11529.4420  EGB     =   -105388.1384  RESTRAINT  =        27.2707
>  1-4 NB =      5594.7874  1-4 EEL =      1582.9687  VDWAALS    =    -13366.2487
157c157
<  EAMBER (non-restraint)  =    -86602.3907
>  EELEC  =    -11529.4422  EGB     =   -105388.1376  RESTRAINT  =        27.2707
158c158
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86602.3902
159c159
<  NSTEP =       13   TIME(PS) =     200.026  TEMP(K) =   310.08  PRESS =     0.
>  ------------------------------------------------------------------------------
160c160
<  Etot   =    -66967.6524  EKtot   =     19657.3516  EPtot      =    -86625.0039
>  NSTEP =       13   TIME(PS) =     200.026  TEMP(K) =   310.08  PRESS =     0.
161c161
<  BOND   =      5961.6744  ANGLE   =     13471.6372  DIHED      =     17007.3231
>  Etot   =    -66967.6527  EKtot   =     19657.3516  EPtot      =    -86625.0043
162c162
<  1-4 NB =      5583.3679  1-4 EEL =      1625.9505  VDWAALS    =    -13363.9570
>  BOND   =      5961.6744  ANGLE   =     13471.6372  DIHED      =     17007.3231
163c163
<  EELEC  =    -11543.3692  EGB     =   -105396.6211  RESTRAINT  =        28.9904
>  1-4 NB =      5583.3678  1-4 EEL =      1625.9505  VDWAALS    =    -13363.9569
164c164
<  EAMBER (non-restraint)  =    -86653.9943
>  EELEC  =    -11543.3691  EGB     =   -105396.6217  RESTRAINT  =        28.9904
165c165
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86653.9947
166c166
<  NSTEP =       14   TIME(PS) =     200.028  TEMP(K) =   310.06  PRESS =     0.
>  ------------------------------------------------------------------------------
167c167
<  Etot   =    -66967.5956  EKtot   =     19656.2773  EPtot      =    -86623.8730
>  NSTEP =       14   TIME(PS) =     200.028  TEMP(K) =   310.06  PRESS =     0.
168c168
<  BOND   =      5933.6342  ANGLE   =     13488.5620  DIHED      =     16995.1611
>  Etot   =    -66967.5953  EKtot   =     19656.2773  EPtot      =    -86623.8726
169c169
<  1-4 NB =      5579.3119  1-4 EEL =      1669.4280  VDWAALS    =    -13360.8118
>  BOND   =      5933.6342  ANGLE   =     13488.5620  DIHED      =     16995.1611
170c170
<  EELEC  =    -11554.8114  EGB     =   -105405.4574  RESTRAINT  =        31.1105
>  1-4 NB =      5579.3119  1-4 EEL =      1669.4279  VDWAALS    =    -13360.8118
171c171
<  EAMBER (non-restraint)  =    -86654.9835
>  EELEC  =    -11554.8113  EGB     =   -105405.4572  RESTRAINT  =        31.1105
172c172
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86654.9831
173c173
<  NSTEP =       15   TIME(PS) =     200.030  TEMP(K) =   309.38  PRESS =     0.
>  ------------------------------------------------------------------------------
174c174
<  Etot   =    -66961.2770  EKtot   =     19612.8066  EPtot      =    -86574.0836
>  NSTEP =       15   TIME(PS) =     200.030  TEMP(K) =   309.38  PRESS =     0.
175c175
<  BOND   =      5875.2303  ANGLE   =     13586.1228  DIHED      =     16970.3112
>  Etot   =    -66961.2766  EKtot   =     19612.8066  EPtot      =    -86574.0833
176c176
<  1-4 NB =      5583.2828  1-4 EEL =      1699.1185  VDWAALS    =    -13353.8173
>  BOND   =      5875.2303  ANGLE   =     13586.1228  DIHED      =     16970.3112
177c177
<  EELEC  =    -11558.8913  EGB     =   -105409.0484  RESTRAINT  =        33.6080
>  1-4 NB =      5583.2827  1-4 EEL =      1699.1184  VDWAALS    =    -13353.8172
178c178
<  EAMBER (non-restraint)  =    -86607.6916
>  EELEC  =    -11558.8915  EGB     =   -105409.0480  RESTRAINT  =        33.6080
179c179
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86607.6913
180c180
<  NSTEP =       16   TIME(PS) =     200.032  TEMP(K) =   309.33  PRESS =     0.
>  ------------------------------------------------------------------------------
181c181
<  Etot   =    -66957.4832  EKtot   =     19609.9648  EPtot      =    -86567.4480
>  NSTEP =       16   TIME(PS) =     200.032  TEMP(K) =   309.33  PRESS =     0.
182c182
<  BOND   =      5810.0561  ANGLE   =     13650.1635  DIHED      =     16943.7473
>  Etot   =    -66957.4823  EKtot   =     19609.9648  EPtot      =    -86567.4471
183c183
<  1-4 NB =      5590.2056  1-4 EEL =      1708.5635  VDWAALS    =    -13346.8430
>  BOND   =      5810.0561  ANGLE   =     13650.1636  DIHED      =     16943.7473
184c184
<  EELEC  =    -11554.6013  EGB     =   -105405.0736  RESTRAINT  =        36.3339
>  1-4 NB =      5590.2055  1-4 EEL =      1708.5635  VDWAALS    =    -13346.8432
185c185
<  EAMBER (non-restraint)  =    -86603.7819
>  EELEC  =    -11554.6006  EGB     =   -105405.0731  RESTRAINT  =        36.3339
186c186
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86603.7810
187c187
<  NSTEP =       17   TIME(PS) =     200.034  TEMP(K) =   310.65  PRESS =     0.
>  ------------------------------------------------------------------------------
188c188
<  Etot   =    -66962.8771  EKtot   =     19693.6523  EPtot      =    -86656.5294
>  NSTEP =       17   TIME(PS) =     200.034  TEMP(K) =   310.65  PRESS =     0.
189c189
<  BOND   =      5757.2876  ANGLE   =     13609.7108  DIHED      =     16927.3534
>  Etot   =    -66962.8756  EKtot   =     19693.6543  EPtot      =    -86656.5299
190c190
<  1-4 NB =      5594.2884  1-4 EEL =      1699.1047  VDWAALS    =    -13345.0325
>  BOND   =      5757.2876  ANGLE   =     13609.7108  DIHED      =     16927.3534
191c191
<  EELEC  =    -11543.1050  EGB     =   -105395.2294  RESTRAINT  =        39.0925
>  1-4 NB =      5594.2884  1-4 EEL =      1699.1047  VDWAALS    =    -13345.0322
192c192
<  EAMBER (non-restraint)  =    -86695.6220
>  EELEC  =    -11543.1054  EGB     =   -105395.2298  RESTRAINT  =        39.0925
193c193
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86695.6225
194c194
<  NSTEP =       18   TIME(PS) =     200.036  TEMP(K) =   312.20  PRESS =     0.
>  ------------------------------------------------------------------------------
195c195
<  Etot   =    -66970.9710  EKtot   =     19791.7812  EPtot      =    -86762.7522
>  NSTEP =       18   TIME(PS) =     200.036  TEMP(K) =   312.20  PRESS =     0.
196c196
<  BOND   =      5727.1591  ANGLE   =     13525.8967  DIHED      =     16928.2467
>  Etot   =    -66970.9720  EKtot   =     19791.7812  EPtot      =    -86762.7533
197c197
<  1-4 NB =      5595.4710  1-4 EEL =      1677.2868  VDWAALS    =    -13348.7549
>  BOND   =      5727.1592  ANGLE   =     13525.8967  DIHED      =     16928.2467
198c198
<  EELEC  =    -11525.0140  EGB     =   -105384.7873  RESTRAINT  =        41.7436
>  1-4 NB =      5595.4709  1-4 EEL =      1677.2868  VDWAALS    =    -13348.7550
199c199
<  EAMBER (non-restraint)  =    -86804.4959
>  EELEC  =    -11525.0142  EGB     =   -105384.7881  RESTRAINT  =        41.7436
200c200
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86804.4969
201c201
<  NSTEP =       19   TIME(PS) =     200.038  TEMP(K) =   312.30  PRESS =     0.
>  ------------------------------------------------------------------------------
202c202
<  Etot   =    -66971.1064  EKtot   =     19797.9941  EPtot      =    -86769.1005
>  NSTEP =       19   TIME(PS) =     200.038  TEMP(K) =   312.30  PRESS =     0.
203c203
<  BOND   =      5718.5980  ANGLE   =     13511.1663  DIHED      =     16944.4521
>  Etot   =    -66971.1085  EKtot   =     19797.9922  EPtot      =    -86769.1007
204c204
<  1-4 NB =      5596.6443  1-4 EEL =      1651.6656  VDWAALS    =    -13355.6956
>  BOND   =      5718.5980  ANGLE   =     13511.1663  DIHED      =     16944.4521
205c205
<  EELEC  =    -11500.2257  EGB     =   -105379.9564  RESTRAINT  =        44.2510
>  1-4 NB =      5596.6442  1-4 EEL =      1651.6656  VDWAALS    =    -13355.6954
206c206
<  EAMBER (non-restraint)  =    -86813.3515
>  EELEC  =    -11500.2259  EGB     =   -105379.9565  RESTRAINT  =        44.2510
207c207
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86813.3517
208c208
<  NSTEP =       20   TIME(PS) =     200.040  TEMP(K) =   310.88  PRESS =     0.
>  ------------------------------------------------------------------------------
209c209
<  Etot   =    -66963.9009  EKtot   =     19708.2988  EPtot      =    -86672.1997
>  NSTEP =       20   TIME(PS) =     200.040  TEMP(K) =   310.88  PRESS =     0.
210c210
<  BOND   =      5722.6781  ANGLE   =     13581.7741  DIHED      =     16966.6419
>  Etot   =    -66963.9030  EKtot   =     19708.2969  EPtot      =    -86672.1999
211c211
<  1-4 NB =      5597.7318  1-4 EEL =      1629.6099  VDWAALS    =    -13363.3877
>  BOND   =      5722.6781  ANGLE   =     13581.7742  DIHED      =     16966.6419
212c212
<  EELEC  =    -11469.3329  EGB     =   -105384.5666  RESTRAINT  =        46.6516
>  1-4 NB =      5597.7317  1-4 EEL =      1629.6098  VDWAALS    =    -13363.3878
213c213
<  EAMBER (non-restraint)  =    -86718.8513
>  EELEC  =    -11469.3333  EGB     =   -105384.5661  RESTRAINT  =        46.6516
214c214
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86718.8514
215c215
<  NSTEP =       21   TIME(PS) =     200.042  TEMP(K) =   309.36  PRESS =     0.
>  ------------------------------------------------------------------------------
216c216
<  Etot   =    -66960.1494  EKtot   =     19611.8125  EPtot      =    -86571.9619
>  NSTEP =       21   TIME(PS) =     200.042  TEMP(K) =   309.36  PRESS =     0.
217c217
<  BOND   =      5735.6638  ANGLE   =     13652.9630  DIHED      =     16985.2031
>  Etot   =    -66960.1518  EKtot   =     19611.8105  EPtot      =    -86571.9624
218c218
<  1-4 NB =      5597.2576  1-4 EEL =      1613.6534  VDWAALS    =    -13370.8740
>  BOND   =      5735.6639  ANGLE   =     13652.9630  DIHED      =     16985.2031
219c219
<  EELEC  =    -11434.2686  EGB     =   -105400.5523  RESTRAINT  =        48.9921
>  1-4 NB =      5597.2575  1-4 EEL =      1613.6533  VDWAALS    =    -13370.8742
220c220
<  EAMBER (non-restraint)  =    -86620.9540
>  EELEC  =    -11434.2685  EGB     =   -105400.5527  RESTRAINT  =        48.9921
221c221
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86620.9545
222c222
<  NSTEP =       22   TIME(PS) =     200.044  TEMP(K) =   308.60  PRESS =     0.
>  ------------------------------------------------------------------------------
223c223
<  Etot   =    -66961.8449  EKtot   =     19563.7754  EPtot      =    -86525.6203
>  NSTEP =       22   TIME(PS) =     200.044  TEMP(K) =   308.60  PRESS =     0.
224c224
<  BOND   =      5766.5149  ANGLE   =     13664.6112  DIHED      =     16995.5042
>  Etot   =    -66961.8444  EKtot   =     19563.7754  EPtot      =    -86525.6198
225c225
<  1-4 NB =      5596.3717  1-4 EEL =      1600.0561  VDWAALS    =    -13376.5185
>  BOND   =      5766.5149  ANGLE   =     13664.6113  DIHED      =     16995.5042
226c226
<  EELEC  =    -11396.6728  EGB     =   -105426.7908  RESTRAINT  =        51.3039
>  1-4 NB =      5596.3716  1-4 EEL =      1600.0560  VDWAALS    =    -13376.5187
227c227
<  EAMBER (non-restraint)  =    -86576.9241
>  EELEC  =    -11396.6716  EGB     =   -105426.7913  RESTRAINT  =        51.3039
228c228
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86576.9237
229c229
<  NSTEP =       23   TIME(PS) =     200.046  TEMP(K) =   308.42  PRESS =     0.
>  ------------------------------------------------------------------------------
230c230
<  Etot   =    -66962.4548  EKtot   =     19551.8516  EPtot      =    -86514.3063
>  NSTEP =       23   TIME(PS) =     200.046  TEMP(K) =   308.42  PRESS =     0.
231c231
<  BOND   =      5819.5104  ANGLE   =     13632.4484  DIHED      =     16997.4990
>  Etot   =    -66962.4529  EKtot   =     19551.8535  EPtot      =    -86514.3064
232c232
<  1-4 NB =      5595.6482  1-4 EEL =      1581.8625  VDWAALS    =    -13379.1353
>  BOND   =      5819.5105  ANGLE   =     13632.4485  DIHED      =     16997.4989
233c233
<  EELEC  =    -11356.7588  EGB     =   -105458.9931  RESTRAINT  =        53.6123
>  1-4 NB =      5595.6482  1-4 EEL =      1581.8624  VDWAALS    =    -13379.1354
234c234
<  EAMBER (non-restraint)  =    -86567.9186
>  EELEC  =    -11356.7580  EGB     =   -105458.9937  RESTRAINT  =        53.6123
235c235
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86567.9187
236c236
<  NSTEP =       24   TIME(PS) =     200.048  TEMP(K) =   308.65  PRESS =     0.
>  ------------------------------------------------------------------------------
237c237
<  Etot   =    -66961.6569  EKtot   =     19566.7969  EPtot      =    -86528.4538
>  NSTEP =       24   TIME(PS) =     200.048  TEMP(K) =   308.65  PRESS =     0.
238c238
<  BOND   =      5874.0227  ANGLE   =     13591.1713  DIHED      =     16992.2883
>  Etot   =    -66961.6570  EKtot   =     19566.7969  EPtot      =    -86528.4539
239c239
<  1-4 NB =      5593.2269  1-4 EEL =      1554.5247  VDWAALS    =    -13383.1584
>  BOND   =      5874.0227  ANGLE   =     13591.1714  DIHED      =     16992.2883
240c240
<  EELEC  =    -11316.3455  EGB     =   -105490.1242  RESTRAINT  =        55.9403
>  1-4 NB =      5593.2268  1-4 EEL =      1554.5247  VDWAALS    =    -13383.1581
241c241
<  EAMBER (non-restraint)  =    -86584.3941
>  EELEC  =    -11316.3466  EGB     =   -105490.1234  RESTRAINT  =        55.9403
242c242
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86584.3942
243c243
<  NSTEP =       25   TIME(PS) =     200.050  TEMP(K) =   309.32  PRESS =     0.
>  ------------------------------------------------------------------------------
244c244
<  Etot   =    -66964.3639  EKtot   =     19609.4492  EPtot      =    -86573.8132
>  NSTEP =       25   TIME(PS) =     200.050  TEMP(K) =   309.32  PRESS =     0.
245c245
<  BOND   =      5899.6179  ANGLE   =     13565.4442  DIHED      =     16981.3001
>  Etot   =    -66964.3631  EKtot   =     19609.4492  EPtot      =    -86573.8123
246c246
<  1-4 NB =      5589.0896  1-4 EEL =      1519.3440  VDWAALS    =    -13392.6149
>  BOND   =      5899.6180  ANGLE   =     13565.4442  DIHED      =     16981.3000
247c247
<  EELEC  =    -11281.8550  EGB     =   -105512.4388  RESTRAINT  =        58.2998
>  1-4 NB =      5589.0895  1-4 EEL =      1519.3440  VDWAALS    =    -13392.6148
248c248
<  EAMBER (non-restraint)  =    -86632.1129
>  EELEC  =    -11281.8547  EGB     =   -105512.4384  RESTRAINT  =        58.2998
249c249
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86632.1121
250c250
<       A V E R A G E S   O V E R      25 S T E P S
>  ------------------------------------------------------------------------------
251c251
<  NSTEP =       25   TIME(PS) =     200.050  TEMP(K) =   310.06  PRESS =     0.
>       A V E R A G E S   O V E R      25 S T E P S
252c252
<  Etot   =    -66963.8540  EKtot   =     19656.3536  EPtot      =    -86620.2076
>  NSTEP =       25   TIME(PS) =     200.050  TEMP(K) =   310.06  PRESS =     0.
253c253
<  BOND   =      5807.4738  ANGLE   =     13603.5995  DIHED      =     16968.0968
>  Etot   =    -66963.8540  EKtot   =     19656.3536  EPtot      =    -86620.2076
254c254
<  1-4 NB =      5605.0321  1-4 EEL =      1632.8056  VDWAALS    =    -13370.0532
>  BOND   =      5807.4739  ANGLE   =     13603.5995  DIHED      =     16968.0968
255c255
<  EELEC  =    -11455.8021  EGB     =   -105441.2311  RESTRAINT  =        29.8708
>  1-4 NB =      5605.0321  1-4 EEL =      1632.8056  VDWAALS    =    -13370.0532
256c256
<  EAMBER (non-restraint)  =    -86650.0784
>  EELEC  =    -11455.8020  EGB     =   -105441.2311  RESTRAINT  =        29.8708
257c257
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -86650.0784
258c258
<       R M S  F L U C T U A T I O N S
>  ------------------------------------------------------------------------------
259c259
<  NSTEP =       25   TIME(PS) =     200.050  TEMP(K) =     0.99  PRESS =     0.
>       R M S  F L U C T U A T I O N S
260c260
<  Etot   =         3.4241  EKtot   =        62.6280  EPtot      =        65.3226
>  NSTEP =       25   TIME(PS) =     200.050  TEMP(K) =     0.99  PRESS =     0.
261c261
<  BOND   =        85.4990  ANGLE   =        68.8625  DIHED      =        23.7617
>  Etot   =         3.4245  EKtot   =        62.6277  EPtot      =        65.3228
262c262
<  1-4 NB =        15.8791  1-4 EEL =        57.6253  VDWAALS    =        12.1213
>  BOND   =        85.4989  ANGLE   =        68.8625  DIHED      =        23.7617
263c263
<  EELEC  =        84.3345  EGB     =        52.9340  RESTRAINT  =        17.3247
>  1-4 NB =        15.8791  1-4 EEL =        57.6253  VDWAALS    =        12.1213
264c264
<  EAMBER (non-restraint)  =        47.9979
>  EELEC  =        84.3345  EGB     =        52.9339  RESTRAINT  =        17.3247
265c265
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        47.9981
266c266
< --------------------------------------------------------------------------------
>  ------------------------------------------------------------------------------
267c267
<    5.  TIMINGS
> --------------------------------------------------------------------------------
268c268
< --------------------------------------------------------------------------------
>    5.  TIMINGS
---------------------------------------
possible FAILURE:  check irest1_ntt0_igb5_ntc2_ntr1.out.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/gb_ala3
55c55
< Molecular dynamics:
>      restraint_wt =   0.
56c56
<      nstlim  =        20, nscm    =         0, nrespa  =         1
> Molecular dynamics:
57c57
<      t       =   0., dt      =   0.00050, vlimit  =  -1.00000
>      nstlim  =        20, nscm    =         0, nrespa  =         1
58c58
< SHAKE:
>      t       =   0., dt      =   0.00050, vlimit  =  -1.00000
59c59
<      ntc     =       2, jfastw  =       0
> SHAKE:
60c60
<      tol     =   0.00001
>      ntc     =       2, jfastw  =       0
61c61
<     LOADING THE CONSTRAINED ATOMS AS GROUPS
>      tol     =   0.00001
62c62
<    5.  REFERENCE ATOM COORDINATES
>     LOADING THE CONSTRAINED ATOMS AS GROUPS
63c63
<   ACE
>    5.  REFERENCE ATOM COORDINATES
64c64
<     ----- READING GROUP     1; TITLE:
>   ACE
65c65
<  RESTRAIN ALA's
>     ----- READING GROUP     1; TITLE:
66c66
<      GROUP    1 HAS HARMONIC CONSTRAINTS     1.00000
>  RESTRAIN ALA's
67c67
<  GRP    1 RES    2 TO     4
>      GROUP    1 HAS HARMONIC CONSTRAINTS     1.00000
68c68
<       Number of atoms in this group  =    30
>  GRP    1 RES    2 TO     4
69c69
<     ----- END OF GROUP READ -----
>       Number of atoms in this group  =    30
70c70
< --------------------------------------------------------------------------------
>     ----- END OF GROUP READ -----
71c71
<    3.  ATOMIC COORDINATES AND VELOCITIES
> --------------------------------------------------------------------------------
72c72
< --------------------------------------------------------------------------------
>    3.  ATOMIC COORDINATES AND VELOCITIES
73c73
< ACE
> --------------------------------------------------------------------------------
74c74
<  begin time read from input coords =  1050.000 ps
> ACE
75c75
<  Number of triangulated 3-point waters found:        0
>  begin time read from input coords =  1050.000 ps
76c76
< --------------------------------------------------------------------------------
>  Number of triangulated 3-point waters found:        0
77c77
<    4.  RESULTS
> --------------------------------------------------------------------------------
78c78
< --------------------------------------------------------------------------------
>    4.  RESULTS
79c79
<  NSTEP =        1   TIME(PS) =    1050.001  TEMP(K) =   318.17  PRESS =     0.
> --------------------------------------------------------------------------------
80c80
<  Etot   =        20.7827  EKtot   =        32.8780  EPtot      =       -12.0953
>  NSTEP =        1   TIME(PS) =    1050.001  TEMP(K) =   318.17  PRESS =     0.
81c81
<  BOND   =         3.0496  ANGLE   =        15.6236  DIHED      =        25.7299
>  Etot   =        20.7827  EKtot   =        32.8780  EPtot      =       -12.0953
82c82
<  1-4 NB =         7.0185  1-4 EEL =       187.9112  VDWAALS    =        -3.3804
>  BOND   =         3.0496  ANGLE   =        15.6236  DIHED      =        25.7299
83c83
<  EELEC  =      -219.5768  EGB     =       -28.4710  RESTRAINT  =         0.
>  1-4 NB =         7.0185  1-4 EEL =       187.9112  VDWAALS    =        -3.3804
84c84
<  ------------------------------------------------------------------------------
>  EELEC  =      -219.5768  EGB     =       -28.4710  RESTRAINT  =         0.
85c85
<  NSTEP =        2   TIME(PS) =    1050.001  TEMP(K) =   307.61  PRESS =     0.
>  ------------------------------------------------------------------------------
86c86
<  Etot   =        20.7857  EKtot   =        31.7866  EPtot      =       -11.0008
>  NSTEP =        2   TIME(PS) =    1050.001  TEMP(K) =   307.61  PRESS =     0.
87c87
<  BOND   =         3.5943  ANGLE   =        15.8879  DIHED      =        25.7839
>  Etot   =        20.7857  EKtot   =        31.7866  EPtot      =       -11.0008
88c88
<  1-4 NB =         7.0863  1-4 EEL =       187.8434  VDWAALS    =        -3.2755
>  BOND   =         3.5943  ANGLE   =        15.8879  DIHED      =        25.7839
89c89
<  EELEC  =      -219.4557  EGB     =       -28.4673  RESTRAINT  =         0.0020
>  1-4 NB =         7.0863  1-4 EEL =       187.8434  VDWAALS    =        -3.2755
90c90
<  EAMBER (non-restraint)  =       -11.0028
>  EELEC  =      -219.4557  EGB     =       -28.4673  RESTRAINT  =         0.0020
91c91
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =       -11.0028
92c92
<  NSTEP =        3   TIME(PS) =    1050.002  TEMP(K) =   297.04  PRESS =     0.
>  ------------------------------------------------------------------------------
93c93
<  Etot   =        20.7905  EKtot   =        30.6942  EPtot      =        -9.9037
>  NSTEP =        3   TIME(PS) =    1050.002  TEMP(K) =   297.04  PRESS =     0.
94c94
<  BOND   =         4.2125  ANGLE   =        16.1127  DIHED      =        25.8359
>  Etot   =        20.7905  EKtot   =        30.6942  EPtot      =        -9.9037
95c95
<  1-4 NB =         7.1502  1-4 EEL =       187.7413  VDWAALS    =        -3.1833
>  BOND   =         4.2125  ANGLE   =        16.1127  DIHED      =        25.8359
96c96
<  EELEC  =      -219.3056  EGB     =       -28.4751  RESTRAINT  =         0.0077
>  1-4 NB =         7.1502  1-4 EEL =       187.7413  VDWAALS    =        -3.1833
97c97
<  EAMBER (non-restraint)  =        -9.9114
>  EELEC  =      -219.3056  EGB     =       -28.4751  RESTRAINT  =         0.0077
98c98
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -9.9114
99c99
<  NSTEP =        4   TIME(PS) =    1050.002  TEMP(K) =   287.17  PRESS =     0.
>  ------------------------------------------------------------------------------
100c100
<  Etot   =        20.7948  EKtot   =        29.6747  EPtot      =        -8.8798
>  NSTEP =        4   TIME(PS) =    1050.002  TEMP(K) =   287.17  PRESS =     0.
101c101
<  BOND   =         4.8697  ANGLE   =        16.2671  DIHED      =        25.8847
>  Etot   =        20.7948  EKtot   =        29.6747  EPtot      =        -8.8798
102c102
<  1-4 NB =         7.2078  1-4 EEL =       187.6053  VDWAALS    =        -3.1085
>  BOND   =         4.8697  ANGLE   =        16.2671  DIHED      =        25.8847
103c103
<  EELEC  =      -219.1274  EGB     =       -28.4955  RESTRAINT  =         0.0169
>  1-4 NB =         7.2078  1-4 EEL =       187.6053  VDWAALS    =        -3.1085
104c104
<  EAMBER (non-restraint)  =        -8.8968
>  EELEC  =      -219.1274  EGB     =       -28.4955  RESTRAINT  =         0.0169
105c105
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -8.8968
106c106
<  NSTEP =        5   TIME(PS) =    1050.003  TEMP(K) =   278.68  PRESS =     0.
>  ------------------------------------------------------------------------------
107c107
<  Etot   =        20.7984  EKtot   =        28.7974  EPtot      =        -7.9990
>  NSTEP =        5   TIME(PS) =    1050.003  TEMP(K) =   278.68  PRESS =     0.
108c108
<  BOND   =         5.5278  ANGLE   =        16.3281  DIHED      =        25.9292
>  Etot   =        20.7984  EKtot   =        28.7974  EPtot      =        -7.9990
109c109
<  1-4 NB =         7.2566  1-4 EEL =       187.4370  VDWAALS    =        -3.0551
>  BOND   =         5.5278  ANGLE   =        16.3281  DIHED      =        25.9292
110c110
<  EELEC  =      -218.9227  EGB     =       -28.5295  RESTRAINT  =         0.0295
>  1-4 NB =         7.2566  1-4 EEL =       187.4370  VDWAALS    =        -3.0551
111c111
<  EAMBER (non-restraint)  =        -8.0285
>  EELEC  =      -218.9227  EGB     =       -28.5295  RESTRAINT  =         0.0295
112c112
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -8.0285
113c113
<  NSTEP =        6   TIME(PS) =    1050.003  TEMP(K) =   272.13  PRESS =     0.
>  ------------------------------------------------------------------------------
114c114
<  Etot   =        20.8010  EKtot   =        28.1201  EPtot      =        -7.3191
>  NSTEP =        6   TIME(PS) =    1050.003  TEMP(K) =   272.13  PRESS =     0.
115c115
<  BOND   =         6.1492  ANGLE   =        16.2822  DIHED      =        25.9679
>  Etot   =        20.8010  EKtot   =        28.1201  EPtot      =        -7.3191
116c116
<  1-4 NB =         7.2949  1-4 EEL =       187.2386  VDWAALS    =        -3.0259
>  BOND   =         6.1492  ANGLE   =        16.2822  DIHED      =        25.9679
117c117
<  EELEC  =      -218.6939  EGB     =       -28.5777  RESTRAINT  =         0.0455
>  1-4 NB =         7.2949  1-4 EEL =       187.2386  VDWAALS    =        -3.0259
118c118
<  EAMBER (non-restraint)  =        -7.3646
>  EELEC  =      -218.6939  EGB     =       -28.5777  RESTRAINT  =         0.0455
119c119
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -7.3646
120c120
<  NSTEP =        7   TIME(PS) =    1050.004  TEMP(K) =   267.91  PRESS =     0.
>  ------------------------------------------------------------------------------
121c121
<  Etot   =        20.8023  EKtot   =        27.6841  EPtot      =        -6.8818
>  NSTEP =        7   TIME(PS) =    1050.004  TEMP(K) =   267.91  PRESS =     0.
122c122
<  BOND   =         6.6993  ANGLE   =        16.1264  DIHED      =        25.9993
>  Etot   =        20.8023  EKtot   =        27.6841  EPtot      =        -6.8818
123c123
<  1-4 NB =         7.3216  1-4 EEL =       187.0133  VDWAALS    =        -3.0225
>  BOND   =         6.6993  ANGLE   =        16.1264  DIHED      =        25.9993
124c124
<  EELEC  =      -218.4438  EGB     =       -28.6401  RESTRAINT  =         0.0647
>  1-4 NB =         7.3216  1-4 EEL =       187.0133  VDWAALS    =        -3.0225
125c125
<  EAMBER (non-restraint)  =        -6.9465
>  EELEC  =      -218.4438  EGB     =       -28.6401  RESTRAINT  =         0.0647
126c126
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -6.9465
127c127
<  NSTEP =        8   TIME(PS) =    1050.004  TEMP(K) =   266.24  PRESS =     0.
>  ------------------------------------------------------------------------------
128c128
<  Etot   =        20.8024  EKtot   =        27.5117  EPtot      =        -6.7093
>  NSTEP =        8   TIME(PS) =    1050.004  TEMP(K) =   266.24  PRESS =     0.
129c129
<  BOND   =         7.1498  ANGLE   =        15.8680  DIHED      =        26.0220
>  Etot   =        20.8024  EKtot   =        27.5117  EPtot      =        -6.7093
130c130
<  1-4 NB =         7.3358  1-4 EEL =       186.7650  VDWAALS    =        -3.0443
>  BOND   =         7.1498  ANGLE   =        15.8680  DIHED      =        26.0220
131c131
<  EELEC  =      -218.1761  EGB     =       -28.7166  RESTRAINT  =         0.0872
>  1-4 NB =         7.3358  1-4 EEL =       186.7650  VDWAALS    =        -3.0443
132c132
<  EAMBER (non-restraint)  =        -6.7965
>  EELEC  =      -218.1761  EGB     =       -28.7166  RESTRAINT  =         0.0872
133c133
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -6.7965
134c134
<  NSTEP =        9   TIME(PS) =    1050.005  TEMP(K) =   267.14  PRESS =     0.
>  ------------------------------------------------------------------------------
135c135
<  Etot   =        20.8012  EKtot   =        27.6044  EPtot      =        -6.8032
>  NSTEP =        9   TIME(PS) =    1050.005  TEMP(K) =   267.14  PRESS =     0.
136c136
<  BOND   =         7.4809  ANGLE   =        15.5233  DIHED      =        26.0346
>  Etot   =        20.8012  EKtot   =        27.6044  EPtot      =        -6.8032
137c137
<  1-4 NB =         7.3376  1-4 EEL =       186.4980  VDWAALS    =        -3.0897
>  BOND   =         7.4809  ANGLE   =        15.5233  DIHED      =        26.0346
138c138
<  EELEC  =      -217.8950  EGB     =       -28.8060  RESTRAINT  =         0.1131
>  1-4 NB =         7.3376  1-4 EEL =       186.4980  VDWAALS    =        -3.0897
139c139
<  EAMBER (non-restraint)  =        -6.9163
>  EELEC  =      -217.8950  EGB     =       -28.8060  RESTRAINT  =         0.1131
140c140
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -6.9163
141c141
<  NSTEP =       10   TIME(PS) =    1050.005  TEMP(K) =   270.42  PRESS =     0.
>  ------------------------------------------------------------------------------
142c142
<  Etot   =        20.7988  EKtot   =        27.9439  EPtot      =        -7.1451
>  NSTEP =       10   TIME(PS) =    1050.005  TEMP(K) =   270.42  PRESS =     0.
143c143
<  BOND   =         7.6832  ANGLE   =        15.1160  DIHED      =        26.0362
>  Etot   =        20.7988  EKtot   =        27.9439  EPtot      =        -7.1451
144c144
<  1-4 NB =         7.3275  1-4 EEL =       186.2174  VDWAALS    =        -3.1553
>  BOND   =         7.6832  ANGLE   =        15.1160  DIHED      =        26.0362
145c145
<  EELEC  =      -217.6053  EGB     =       -28.9071  RESTRAINT  =         0.1422
>  1-4 NB =         7.3275  1-4 EEL =       186.2174  VDWAALS    =        -3.1553
146c146
<  EAMBER (non-restraint)  =        -7.2872
>  EELEC  =      -217.6053  EGB     =       -28.9071  RESTRAINT  =         0.1422
147c147
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -7.2872
148c148
<  NSTEP =       11   TIME(PS) =    1050.006  TEMP(K) =   275.74  PRESS =     0.
>  ------------------------------------------------------------------------------
149c149
<  Etot   =        20.7956  EKtot   =        28.4938  EPtot      =        -7.6982
>  NSTEP =       11   TIME(PS) =    1050.006  TEMP(K) =   275.74  PRESS =     0.
150c150
<  BOND   =         7.7584  ANGLE   =        14.6748  DIHED      =        26.0258
>  Etot   =        20.7956  EKtot   =        28.4938  EPtot      =        -7.6982
151c151
<  1-4 NB =         7.3063  1-4 EEL =       185.9283  VDWAALS    =        -3.2369
>  BOND   =         7.7584  ANGLE   =        14.6748  DIHED      =        26.0258
152c152
<  EELEC  =      -217.3116  EGB     =       -29.0179  RESTRAINT  =         0.1746
>  1-4 NB =         7.3063  1-4 EEL =       185.9283  VDWAALS    =        -3.2369
153c153
<  EAMBER (non-restraint)  =        -7.8728
>  EELEC  =      -217.3116  EGB     =       -29.0179  RESTRAINT  =         0.1746
154c154
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -7.8728
155c155
<  NSTEP =       12   TIME(PS) =    1050.006  TEMP(K) =   282.61  PRESS =     0.
>  ------------------------------------------------------------------------------
156c156
<  Etot   =        20.7917  EKtot   =        29.2031  EPtot      =        -8.4114
>  NSTEP =       12   TIME(PS) =    1050.006  TEMP(K) =   282.61  PRESS =     0.
157c157
<  BOND   =         7.7187  ANGLE   =        14.2305  DIHED      =        26.0030
>  Etot   =        20.7917  EKtot   =        29.2031  EPtot      =        -8.4114
158c158
<  1-4 NB =         7.2751  1-4 EEL =       185.6361  VDWAALS    =        -3.3299
>  BOND   =         7.7187  ANGLE   =        14.2305  DIHED      =        26.0030
159c159
<  EELEC  =      -217.0193  EGB     =       -29.1359  RESTRAINT  =         0.2102
>  1-4 NB =         7.2751  1-4 EEL =       185.6361  VDWAALS    =        -3.3299
160c160
<  EAMBER (non-restraint)  =        -8.6216
>  EELEC  =      -217.0193  EGB     =       -29.1359  RESTRAINT  =         0.2102
161c161
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -8.6216
162c162
<  NSTEP =       13   TIME(PS) =    1050.007  TEMP(K) =   290.43  PRESS =     0.
>  ------------------------------------------------------------------------------
163c163
<  Etot   =        20.7876  EKtot   =        30.0108  EPtot      =        -9.2232
>  NSTEP =       13   TIME(PS) =    1050.007  TEMP(K) =   290.43  PRESS =     0.
164c164
<  BOND   =         7.5861  ANGLE   =        13.8135  DIHED      =        25.9677
>  Etot   =        20.7876  EKtot   =        30.0108  EPtot      =        -9.2232
165c165
<  1-4 NB =         7.2351  1-4 EEL =       185.3461  VDWAALS    =        -3.4295
>  BOND   =         7.5861  ANGLE   =        13.8135  DIHED      =        25.9677
166c166
<  EELEC  =      -216.7331  EGB     =       -29.2579  RESTRAINT  =         0.2488
>  1-4 NB =         7.2351  1-4 EEL =       185.3461  VDWAALS    =        -3.4295
167c167
<  EAMBER (non-restraint)  =        -9.4720
>  EELEC  =      -216.7331  EGB     =       -29.2579  RESTRAINT  =         0.2488
168c168
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -9.4720
169c169
<  NSTEP =       14   TIME(PS) =    1050.007  TEMP(K) =   298.56  PRESS =     0.
>  ------------------------------------------------------------------------------
170c170
<  Etot   =        20.7835  EKtot   =        30.8515  EPtot      =       -10.0679
>  NSTEP =       14   TIME(PS) =    1050.007  TEMP(K) =   298.56  PRESS =     0.
171c171
<  BOND   =         7.3900  ANGLE   =        13.4507  DIHED      =        25.9202
>  Etot   =        20.7835  EKtot   =        30.8515  EPtot      =       -10.0679
172c172
<  1-4 NB =         7.1877  1-4 EEL =       185.0635  VDWAALS    =        -3.5312
>  BOND   =         7.3900  ANGLE   =        13.4507  DIHED      =        25.9202
173c173
<  EELEC  =      -216.4581  EGB     =       -29.3808  RESTRAINT  =         0.2901
>  1-4 NB =         7.1877  1-4 EEL =       185.0635  VDWAALS    =        -3.5312
174c174
<  EAMBER (non-restraint)  =       -10.3581
>  EELEC  =      -216.4581  EGB     =       -29.3808  RESTRAINT  =         0.2901
175c175
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =       -10.3581
176c176
<  NSTEP =       15   TIME(PS) =    1050.008  TEMP(K) =   306.39  PRESS =     0.
>  ------------------------------------------------------------------------------
177c177
<  Etot   =        20.7799  EKtot   =        31.6609  EPtot      =       -10.8810
>  NSTEP =       15   TIME(PS) =    1050.008  TEMP(K) =   306.39  PRESS =     0.
178c178
<  BOND   =         7.1644  ANGLE   =        13.1637  DIHED      =        25.8610
>  Etot   =        20.7799  EKtot   =        31.6609  EPtot      =       -10.8810
179c179
<  1-4 NB =         7.1344  1-4 EEL =       184.7932  VDWAALS    =        -3.6312
>  BOND   =         7.1644  ANGLE   =        13.1637  DIHED      =        25.8610
180c180
<  EELEC  =      -216.1986  EGB     =       -29.5018  RESTRAINT  =         0.3339
>  1-4 NB =         7.1344  1-4 EEL =       184.7932  VDWAALS    =        -3.6312
181c181
<  EAMBER (non-restraint)  =       -11.2149
>  EELEC  =      -216.1986  EGB     =       -29.5018  RESTRAINT  =         0.3339
182c182
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =       -11.2149
183c183
<  NSTEP =       16   TIME(PS) =    1050.008  TEMP(K) =   313.37  PRESS =     0.
>  ------------------------------------------------------------------------------
184c184
<  Etot   =        20.7769  EKtot   =        32.3813  EPtot      =       -11.6044
>  NSTEP =       16   TIME(PS) =    1050.008  TEMP(K) =   313.37  PRESS =     0.
185c185
<  BOND   =         6.9449  ANGLE   =        12.9666  DIHED      =        25.7912
>  Etot   =        20.7769  EKtot   =        32.3813  EPtot      =       -11.6044
186c186
<  1-4 NB =         7.0767  1-4 EEL =       184.5397  VDWAALS    =        -3.7263
>  BOND   =         6.9449  ANGLE   =        12.9666  DIHED      =        25.7912
187c187
<  EELEC  =      -215.9586  EGB     =       -29.6182  RESTRAINT  =         0.3796
>  1-4 NB =         7.0767  1-4 EEL =       184.5397  VDWAALS    =        -3.7263
188c188
<  EAMBER (non-restraint)  =       -11.9839
>  EELEC  =      -215.9586  EGB     =       -29.6182  RESTRAINT  =         0.3796
189c189
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =       -11.9839
190c190
<  NSTEP =       17   TIME(PS) =    1050.009  TEMP(K) =   319.03  PRESS =     0.
>  ------------------------------------------------------------------------------
191c191
<  Etot   =        20.7752  EKtot   =        32.9664  EPtot      =       -12.1912
>  NSTEP =       17   TIME(PS) =    1050.009  TEMP(K) =   319.03  PRESS =     0.
192c192
<  BOND   =         6.7654  ANGLE   =        12.8650  DIHED      =        25.7119
>  Etot   =        20.7752  EKtot   =        32.9664  EPtot      =       -12.1912
193c193
<  1-4 NB =         7.0163  1-4 EEL =       184.3071  VDWAALS    =        -3.8141
>  BOND   =         6.7654  ANGLE   =        12.8650  DIHED      =        25.7119
194c194
<  EELEC  =      -215.7415  EGB     =       -29.7279  RESTRAINT  =         0.4268
>  1-4 NB =         7.0163  1-4 EEL =       184.3071  VDWAALS    =        -3.8141
195c195
<  EAMBER (non-restraint)  =       -12.6179
>  EELEC  =      -215.7415  EGB     =       -29.7279  RESTRAINT  =         0.4268
196c196
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =       -12.6179
197c197
<  NSTEP =       18   TIME(PS) =    1050.009  TEMP(K) =   323.08  PRESS =     0.
>  ------------------------------------------------------------------------------
198c198
<  Etot   =        20.7742  EKtot   =        33.3848  EPtot      =       -12.6106
>  NSTEP =       18   TIME(PS) =    1050.009  TEMP(K) =   323.08  PRESS =     0.
199c199
<  BOND   =         6.6545  ANGLE   =        12.8555  DIHED      =        25.6246
>  Etot   =        20.7742  EKtot   =        33.3848  EPtot      =       -12.6106
200c200
<  1-4 NB =         6.9549  1-4 EEL =       184.0987  VDWAALS    =        -3.8928
>  BOND   =         6.6545  ANGLE   =        12.8555  DIHED      =        25.6246
201c201
<  EELEC  =      -215.5501  EGB     =       -29.8307  RESTRAINT  =         0.4749
>  1-4 NB =         6.9549  1-4 EEL =       184.0987  VDWAALS    =        -3.8928
202c202
<  EAMBER (non-restraint)  =       -13.0855
>  EELEC  =      -215.5501  EGB     =       -29.8307  RESTRAINT  =         0.4749
203c203
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =       -13.0855
204c204
<  NSTEP =       19   TIME(PS) =    1050.010  TEMP(K) =   325.37  PRESS =     0.
>  ------------------------------------------------------------------------------
205c205
<  Etot   =        20.7744  EKtot   =        33.6217  EPtot      =       -12.8473
>  NSTEP =       19   TIME(PS) =    1050.010  TEMP(K) =   325.37  PRESS =     0.
206c206
<  BOND   =         6.6335  ANGLE   =        12.9264  DIHED      =        25.5308
>  Etot   =        20.7744  EKtot   =        33.6217  EPtot      =       -12.8473
207c207
<  1-4 NB =         6.8943  1-4 EEL =       183.9174  VDWAALS    =        -3.9614
>  BOND   =         6.6335  ANGLE   =        12.9264  DIHED      =        25.5308
208c208
<  EELEC  =      -215.3864  EGB     =       -29.9253  RESTRAINT  =         0.5234
>  1-4 NB =         6.8943  1-4 EEL =       183.9174  VDWAALS    =        -3.9614
209c209
<  EAMBER (non-restraint)  =       -13.3707
>  EELEC  =      -215.3864  EGB     =       -29.9253  RESTRAINT  =         0.5234
210c210
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =       -13.3707
211c211
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   325.92  PRESS =     0.
>  ------------------------------------------------------------------------------
212c212
<  Etot   =        20.7755  EKtot   =        33.6787  EPtot      =       -12.9032
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   325.92  PRESS =     0.
213c213
<  BOND   =         6.7142  ANGLE   =        13.0582  DIHED      =        25.4324
>  Etot   =        20.7755  EKtot   =        33.6787  EPtot      =       -12.9032
214c214
<  1-4 NB =         6.8364  1-4 EEL =       183.7654  VDWAALS    =        -4.0193
>  BOND   =         6.7142  ANGLE   =        13.0582  DIHED      =        25.4324
215c215
<  EELEC  =      -215.2519  EGB     =       -30.0103  RESTRAINT  =         0.5717
>  1-4 NB =         6.8364  1-4 EEL =       183.7654  VDWAALS    =        -4.0193
216c216
<  EAMBER (non-restraint)  =       -13.4749
>  EELEC  =      -215.2519  EGB     =       -30.0103  RESTRAINT  =         0.5717
217c217
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =       -13.4749
218c218
<       A V E R A G E S   O V E R      20 S T E P S
>  ------------------------------------------------------------------------------
219c219
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   294.65  PRESS =     0.
>       A V E R A G E S   O V E R      20 S T E P S
220c220
<  Etot   =        20.7886  EKtot   =        30.4474  EPtot      =        -9.6588
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   294.65  PRESS =     0.
221c221
<  BOND   =         6.3873  ANGLE   =        14.6570  DIHED      =        25.8546
>  Etot   =        20.7886  EKtot   =        30.4474  EPtot      =        -9.6588
222c222
<  1-4 NB =         7.1627  1-4 EEL =       185.9833  VDWAALS    =        -3.3957
>  BOND   =         6.3873  ANGLE   =        14.6570  DIHED      =        25.8546
223c223
<  EELEC  =      -217.4406  EGB     =       -29.0746  RESTRAINT  =         0.2071
>  1-4 NB =         7.1627  1-4 EEL =       185.9833  VDWAALS    =        -3.3957
224c224
<  EAMBER (non-restraint)  =        -9.8659
>  EELEC  =      -217.4406  EGB     =       -29.0746  RESTRAINT  =         0.2071
225c225
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        -9.8659
226c226
<       R M S  F L U C T U A T I O N S
>  ------------------------------------------------------------------------------
227c227
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =    20.93  PRESS =     0.
>       R M S  F L U C T U A T I O N S
228c228
<  Etot   =         0.0101  EKtot   =         2.1625  EPtot      =         2.1723
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =    20.93  PRESS =     0.
229c229
<  BOND   =         1.3732  ANGLE   =         1.3532  DIHED      =         0.1708
>  Etot   =         0.0101  EKtot   =         2.1625  EPtot      =         2.1723
230c230
<  1-4 NB =         0.1514  1-4 EEL =         1.3965  VDWAALS    =         0.3282
>  BOND   =         1.3732  ANGLE   =         1.3532  DIHED      =         0.1708
231c231
<  EELEC  =         1.4382  EGB     =         0.5291  RESTRAINT  =         0.1837
>  1-4 NB =         0.1514  1-4 EEL =         1.3965  VDWAALS    =         0.3282
232c232
<  EAMBER (non-restraint)  =         1.9886
>  EELEC  =         1.4382  EGB     =         0.5291  RESTRAINT  =         0.1837
233c233
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =         1.9886
234c234
< --------------------------------------------------------------------------------
>  ------------------------------------------------------------------------------
235c235
<    5.  TIMINGS
> --------------------------------------------------------------------------------
236c236
< --------------------------------------------------------------------------------
>    5.  TIMINGS
---------------------------------------
possible FAILURE:  check irest1_ntt2_igb1_ntc2.out.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/gb_ala3
130c130
<  NSTEP =       11   TIME(PS) =    1050.022  TEMP(K) =   300.66  PRESS =     0.
>  NSTEP =       11   TIME(PS) =    1050.022  TEMP(K) =   268.24  PRESS =     0.
131c131
<  Etot   =        20.8469  EKtot   =        29.2760  EPtot      =        -8.4291
>  Etot   =        18.8698  EKtot   =        26.1187  EPtot      =        -7.2490
132c132
<  BOND   =         8.3020  ANGLE   =        15.4480  DIHED      =        25.5487
>  BOND   =         9.0910  ANGLE   =        15.7722  DIHED      =        25.1065
133c133
<  1-4 NB =         6.5245  1-4 EEL =       185.1751  VDWAALS    =        -3.9361
>  1-4 NB =         6.3979  1-4 EEL =       185.8233  VDWAALS    =        -3.8475
134c134
<  EELEC  =      -216.3081  EGB     =       -29.1831  RESTRAINT  =         0.
>  EELEC  =      -216.8486  EGB     =       -28.7438  RESTRAINT  =         0.
136c136
<  NSTEP =       12   TIME(PS) =    1050.024  TEMP(K) =   293.40  PRESS =     0.
>  NSTEP =       12   TIME(PS) =    1050.024  TEMP(K) =   256.58  PRESS =     0.
137c137
<  Etot   =        20.8773  EKtot   =        28.5695  EPtot      =        -7.6923
>  Etot   =        18.9557  EKtot   =        24.9840  EPtot      =        -6.0283
138c138
<  BOND   =         7.5060  ANGLE   =        16.2187  DIHED      =        26.6251
>  BOND   =         9.6510  ANGLE   =        16.3650  DIHED      =        25.0967
139c139
<  1-4 NB =         6.5003  1-4 EEL =       184.8753  VDWAALS    =        -3.9664
>  1-4 NB =         6.1964  1-4 EEL =       186.2262  VDWAALS    =        -3.7381
140c140
<  EELEC  =      -216.0078  EGB     =       -29.4435  RESTRAINT  =         0.
>  EELEC  =      -217.0937  EGB     =       -28.7318  RESTRAINT  =         0.
142c142
<  NSTEP =       13   TIME(PS) =    1050.026  TEMP(K) =   307.97  PRESS =     0.
>  NSTEP =       13   TIME(PS) =    1050.026  TEMP(K) =   281.58  PRESS =     0.
143c143
<  Etot   =        20.6791  EKtot   =        29.9873  EPtot      =        -9.3082
>  Etot   =        18.7066  EKtot   =        27.4180  EPtot      =        -8.7114
144c144
<  BOND   =         5.3119  ANGLE   =        15.4364  DIHED      =        28.0006
>  BOND   =         9.3505  ANGLE   =        14.0402  DIHED      =        24.9794
145c145
<  1-4 NB =         6.5857  1-4 EEL =       184.4058  VDWAALS    =        -3.9988
>  1-4 NB =         6.0001  1-4 EEL =       186.4845  VDWAALS    =        -3.6263
146c146
<  EELEC  =      -215.4421  EGB     =       -29.6077  RESTRAINT  =         0.
>  EELEC  =      -217.0429  EGB     =       -28.8971  RESTRAINT  =         0.
148c148
<  NSTEP =       14   TIME(PS) =    1050.028  TEMP(K) =   317.77  PRESS =     0.
>  NSTEP =       14   TIME(PS) =    1050.028  TEMP(K) =   309.90  PRESS =     0.
149c149
<  Etot   =        20.5131  EKtot   =        30.9422  EPtot      =       -10.4292
>  Etot   =        18.4574  EKtot   =        30.1754  EPtot      =       -11.7181
150c150
<  BOND   =         3.2014  ANGLE   =        14.7231  DIHED      =        29.3470
>  BOND   =         8.4996  ANGLE   =        12.0481  DIHED      =        24.8179
151c151
<  1-4 NB =         6.8282  1-4 EEL =       183.9517  VDWAALS    =        -4.0179
>  1-4 NB =         5.8407  1-4 EEL =       186.6737  VDWAALS    =        -3.5729
152c152
<  EELEC  =      -214.8558  EGB     =       -29.6068  RESTRAINT  =         0.
>  EELEC  =      -216.8475  EGB     =       -29.1775  RESTRAINT  =         0.
154c154
<  NSTEP =       15   TIME(PS) =    1050.030  TEMP(K) =   299.68  PRESS =     0.
>  NSTEP =       15   TIME(PS) =    1050.030  TEMP(K) =   306.86  PRESS =     0.
155c155
<  Etot   =        20.5747  EKtot   =        29.1803  EPtot      =        -8.6056
>  Etot   =        18.5016  EKtot   =        29.8799  EPtot      =       -11.3783
156c156
<  BOND   =         2.8881  ANGLE   =        15.1492  DIHED      =        30.3832
>  BOND   =         7.4451  ANGLE   =        13.6498  DIHED      =        24.6935
157c157
<  1-4 NB =         7.2099  1-4 EEL =       183.7257  VDWAALS    =        -4.0074
>  1-4 NB =         5.7295  1-4 EEL =       186.8595  VDWAALS    =        -3.6157
158c158
<  EELEC  =      -214.5213  EGB     =       -29.4330  RESTRAINT  =         0.
>  EELEC  =      -216.6767  EGB     =       -29.4633  RESTRAINT  =         0.
160c160
<  NSTEP =       16   TIME(PS) =    1050.032  TEMP(K) =   261.59  PRESS =     0.
>  NSTEP =       16   TIME(PS) =    1050.032  TEMP(K) =   277.46  PRESS =     0.
161c161
<  Etot   =        20.7756  EKtot   =        25.4714  EPtot      =        -4.6959
>  Etot   =        18.7429  EKtot   =        27.0168  EPtot      =        -8.2739
162c162
<  BOND   =         4.3069  ANGLE   =        16.3064  DIHED      =        30.9049
>  BOND   =         6.2874  ANGLE   =        18.0853  DIHED      =        24.6650
163c163
<  1-4 NB =         7.6298  1-4 EEL =       183.8752  VDWAALS    =        -3.9422
>  1-4 NB =         5.6382  1-4 EEL =       187.0874  VDWAALS    =        -3.7263
164c164
<  EELEC  =      -214.6156  EGB     =       -29.1613  RESTRAINT  =         0.
>  EELEC  =      -216.6454  EGB     =       -29.6656  RESTRAINT  =         0.
166c166
<  NSTEP =       17   TIME(PS) =    1050.034  TEMP(K) =   231.49  PRESS =     0.
>  NSTEP =       17   TIME(PS) =    1050.034  TEMP(K) =   254.52  PRESS =     0.
167c167
<  Etot   =        20.8901  EKtot   =        22.5409  EPtot      =        -1.6508
>  Etot   =        18.8786  EKtot   =        24.7833  EPtot      =        -5.9047
168c168
<  BOND   =         5.6526  ANGLE   =        17.3838  DIHED      =        30.8195
>  BOND   =         5.1221  ANGLE   =        21.6746  DIHED      =        24.7600
169c169
<  1-4 NB =         7.9344  1-4 EEL =       184.4123  VDWAALS    =        -3.7952
>  1-4 NB =         5.5366  1-4 EEL =       187.3703  VDWAALS    =        -3.8328
170c170
<  EELEC  =      -215.1602  EGB     =       -28.8980  RESTRAINT  =         0.
>  EELEC  =      -216.7870  EGB     =       -29.7486  RESTRAINT  =         0.
172c172
<  NSTEP =       18   TIME(PS) =    1050.036  TEMP(K) =   226.33  PRESS =     0.
>  NSTEP =       18   TIME(PS) =    1050.036  TEMP(K) =   257.63  PRESS =     0.
173c173
<  Etot   =        20.8434  EKtot   =        22.0383  EPtot      =        -1.1950
>  Etot   =        18.7885  EKtot   =        25.0856  EPtot      =        -6.2971
174c174
<  BOND   =         5.5670  ANGLE   =        18.1423  DIHED      =        30.1708
>  BOND   =         4.2062  ANGLE   =        22.0795  DIHED      =        24.9530
175c175
<  1-4 NB =         8.0140  1-4 EEL =       185.1904  VDWAALS    =        -3.5474
>  1-4 NB =         5.4382  1-4 EEL =       187.6519  VDWAALS    =        -3.8803
176c176
<  EELEC  =      -216.0052  EGB     =       -28.7268  RESTRAINT  =         0.
>  EELEC  =      -217.0393  EGB     =       -29.7063  RESTRAINT  =         0.
178c178
<  NSTEP =       19   TIME(PS) =    1050.038  TEMP(K) =   241.52  PRESS =     0.
>  NSTEP =       19   TIME(PS) =    1050.038  TEMP(K) =   275.34  PRESS =     0.
179c179
<  Etot   =        20.7698  EKtot   =        23.5170  EPtot      =        -2.7472
>  Etot   =        18.6203  EKtot   =        26.8101  EPtot      =        -8.1898
180c180
<  BOND   =         4.7830  ANGLE   =        18.3096  DIHED      =        29.1247
>  BOND   =         3.8294  ANGLE   =        20.3282  DIHED      =        25.1625
181c181
<  1-4 NB =         7.8536  1-4 EEL =       185.9503  VDWAALS    =        -3.2081
>  1-4 NB =         5.3869  1-4 EEL =       187.7817  VDWAALS    =        -3.8670
182c182
<  EELEC  =      -216.8646  EGB     =       -28.6958  RESTRAINT  =         0.
>  EELEC  =      -217.2491  EGB     =       -29.5624  RESTRAINT  =         0.
185c185
<  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   266.94  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   284.44  PRESS =     0.
186c186
<  Etot   =        20.7698  EKtot   =        25.9930  EPtot      =        -5.2233
>  Etot   =        18.6203  EKtot   =        27.6968  EPtot      =        -9.0766
187c187
<  BOND   =         4.9529  ANGLE   =        17.0615  DIHED      =        27.9295
>  BOND   =         4.1069  ANGLE   =        18.9750  DIHED      =        25.3066
188c188
<  1-4 NB =         7.5232  1-4 EEL =       186.4276  VDWAALS    =        -2.8715
>  1-4 NB =         5.4198  1-4 EEL =       187.5633  VDWAALS    =        -3.8323
189c189
<  EELEC  =      -217.4273  EGB     =       -28.8189  RESTRAINT  =         0.
>  EELEC  =      -217.2382  EGB     =       -29.3776  RESTRAINT  =         0.
192c192
<  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   297.17  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   298.43  PRESS =     0.
193c193
<  Etot   =        20.4566  EKtot   =        28.9362  EPtot      =        -8.4796
>  Etot   =        19.4367  EKtot   =        29.0588  EPtot      =        -9.6222
194c194
<  BOND   =         6.3488  ANGLE   =        15.0241  DIHED      =        27.0863
>  BOND   =         7.1047  ANGLE   =        15.4661  DIHED      =        25.1206
195c195
<  1-4 NB =         7.0886  1-4 EEL =       184.9443  VDWAALS    =        -3.7384
>  1-4 NB =         6.3377  1-4 EEL =       186.0209  VDWAALS    =        -3.7508
196c196
<  EELEC  =      -216.1317  EGB     =       -29.1016  RESTRAINT  =         0.
>  EELEC  =      -216.7448  EGB     =       -29.1765  RESTRAINT  =         0.
199c199
<  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =    32.69  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =    26.03  PRESS =     0.
200c200
<  Etot   =         0.3133  EKtot   =         3.1833  EPtot      =         3.4381
>  Etot   =         0.7326  EKtot   =         2.5349  EPtot      =         2.0741
201c201
<  BOND   =         2.0908  ANGLE   =         1.7601  DIHED      =         2.1979
>  BOND   =         2.1090  ANGLE   =         3.0454  DIHED      =         0.3827
202c202
<  1-4 NB =         0.4858  1-4 EEL =         1.2153  VDWAALS    =         0.3669
>  1-4 NB =         0.6551  1-4 EEL =         1.4664  VDWAALS    =         0.2634
203c203
<  EELEC  =         1.3058  EGB     =         0.4977  RESTRAINT  =         0.
>  EELEC  =         1.0825  EGB     =         0.5244  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 3.68e+01 at line 136 field 9
### Maximum relative error in matching lines = 1.65e+00 at line 150 field 3
---------------------------------------
possible FAILURE:  check irest1_ntt3_igb1_ntc2.out.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/gb_ala3
69c69
<  NSTEP =        1   TIME(PS) =    1050.002  TEMP(K) =   305.41  PRESS =     0.
>  NSTEP =        1   TIME(PS) =    1050.002  TEMP(K) =   308.62  PRESS =     0.
70c70
<  Etot   =        19.8538  EKtot   =        31.5596  EPtot      =       -11.7058
>  Etot   =        20.1855  EKtot   =        31.8913  EPtot      =       -11.7058
75c75
<  NSTEP =        2   TIME(PS) =    1050.004  TEMP(K) =   288.04  PRESS =     0.
>  NSTEP =        2   TIME(PS) =    1050.004  TEMP(K) =   288.75  PRESS =     0.
76c76
<  Etot   =        19.6174  EKtot   =        29.7641  EPtot      =       -10.1467
>  Etot   =        20.1817  EKtot   =        29.8376  EPtot      =        -9.6559
77c77
<  BOND   =         5.1755  ANGLE   =        14.3511  DIHED      =        25.8171
>  BOND   =         5.2633  ANGLE   =        14.8090  DIHED      =        25.7935
78c78
<  1-4 NB =         7.2371  1-4 EEL =       187.3483  VDWAALS    =        -3.0937
>  1-4 NB =         7.2106  1-4 EEL =       187.3155  VDWAALS    =        -3.1126
79c79
<  EELEC  =      -218.8511  EGB     =       -28.1311  RESTRAINT  =         0.
>  EELEC  =      -218.7939  EGB     =       -28.1413  RESTRAINT  =         0.
81c81
<  NSTEP =        3   TIME(PS) =    1050.006  TEMP(K) =   281.95  PRESS =     0.
>  NSTEP =        3   TIME(PS) =    1050.006  TEMP(K) =   280.77  PRESS =     0.
82c82
<  Etot   =        19.6899  EKtot   =        29.1346  EPtot      =        -9.4447
>  Etot   =        20.2053  EKtot   =        29.0127  EPtot      =        -8.8073
83c83
<  BOND   =         6.8894  ANGLE   =        13.5621  DIHED      =        25.8589
>  BOND   =         7.1332  ANGLE   =        13.9533  DIHED      =        25.8549
84c84
<  1-4 NB =         7.3167  1-4 EEL =       186.3127  VDWAALS    =        -3.1698
>  1-4 NB =         7.2850  1-4 EEL =       186.2811  VDWAALS    =        -3.2321
85c85
<  EELEC  =      -217.7567  EGB     =       -28.4580  RESTRAINT  =         0.
>  EELEC  =      -217.6966  EGB     =       -28.3861  RESTRAINT  =         0.
87c87
<  NSTEP =        4   TIME(PS) =    1050.008  TEMP(K) =   288.56  PRESS =     0.
>  NSTEP =        4   TIME(PS) =    1050.008  TEMP(K) =   296.53  PRESS =     0.
88c88
<  Etot   =        19.9567  EKtot   =        29.8177  EPtot      =        -9.8610
>  Etot   =        20.5432  EKtot   =        30.6420  EPtot      =       -10.0988
89c89
<  BOND   =         7.3784  ANGLE   =        13.6763  DIHED      =        25.7763
>  BOND   =         7.2513  ANGLE   =        13.5716  DIHED      =        25.7526
90c90
<  1-4 NB =         7.2200  1-4 EEL =       185.1243  VDWAALS    =        -3.5318
>  1-4 NB =         7.1711  1-4 EEL =       185.2137  VDWAALS    =        -3.6126
91c91
<  EELEC  =      -216.5502  EGB     =       -28.9542  RESTRAINT  =         0.
>  EELEC  =      -216.6401  EGB     =       -28.8064  RESTRAINT  =         0.
93c93
<  NSTEP =        5   TIME(PS) =    1050.010  TEMP(K) =   300.23  PRESS =     0.
>  NSTEP =        5   TIME(PS) =    1050.010  TEMP(K) =   309.01  PRESS =     0.
94c94
<  Etot   =        19.6053  EKtot   =        31.0243  EPtot      =       -11.4191
>  Etot   =        20.6064  EKtot   =        31.9312  EPtot      =       -11.3247
95c95
<  BOND   =         7.0153  ANGLE   =        13.9462  DIHED      =        25.5200
>  BOND   =         6.8637  ANGLE   =        13.9654  DIHED      =        25.5446
96c96
<  1-4 NB =         6.9882  1-4 EEL =       184.1135  VDWAALS    =        -3.9173
>  1-4 NB =         6.9559  1-4 EEL =       184.4008  VDWAALS    =        -3.9368
97c97
<  EELEC  =      -215.6163  EGB     =       -29.4686  RESTRAINT  =         0.
>  EELEC  =      -215.8394  EGB     =       -29.2789  RESTRAINT  =         0.
99c99
<  NSTEP =        6   TIME(PS) =    1050.012  TEMP(K) =   304.44  PRESS =     0.
>  NSTEP =        6   TIME(PS) =    1050.012  TEMP(K) =   308.81  PRESS =     0.
100c100
<  Etot   =        19.0857  EKtot   =        31.4589  EPtot      =       -12.3732
>  Etot   =        20.4051  EKtot   =        31.9108  EPtot      =       -11.5058
101c101
<  BOND   =         7.5196  ANGLE   =        13.8828  DIHED      =        25.1627
>  BOND   =         7.5735  ANGLE   =        14.2565  DIHED      =        25.2099
102c102
<  1-4 NB =         6.6954  1-4 EEL =       183.5265  VDWAALS    =        -4.1562
>  1-4 NB =         6.7452  1-4 EEL =       183.9351  VDWAALS    =        -4.1221
103c103
<  EELEC  =      -215.1669  EGB     =       -29.8371  RESTRAINT  =         0.
>  EELEC  =      -215.4425  EGB     =       -29.6614  RESTRAINT  =         0.
105c105
<  NSTEP =        7   TIME(PS) =    1050.014  TEMP(K) =   296.98  PRESS =     0.
>  NSTEP =        7   TIME(PS) =    1050.014  TEMP(K) =   306.26  PRESS =     0.
106c106
<  Etot   =        18.9068  EKtot   =        30.6882  EPtot      =       -11.7814
>  Etot   =        20.5991  EKtot   =        31.6474  EPtot      =       -11.0483
107c107
<  BOND   =         9.1226  ANGLE   =        13.6848  DIHED      =        24.8158
>  BOND   =         9.2057  ANGLE   =        13.7510  DIHED      =        24.9025
108c108
<  1-4 NB =         6.5039  1-4 EEL =       183.3803  VDWAALS    =        -4.2066
>  1-4 NB =         6.6032  1-4 EEL =       183.9271  VDWAALS    =        -4.1669
109c109
<  EELEC  =      -215.1206  EGB     =       -29.9615  RESTRAINT  =         0.
>  EELEC  =      -215.4472  EGB     =       -29.8236  RESTRAINT  =         0.
111c111
<  NSTEP =        8   TIME(PS) =    1050.016  TEMP(K) =   288.49  PRESS =     0.
>  NSTEP =        8   TIME(PS) =    1050.016  TEMP(K) =   314.38  PRESS =     0.
112c112
<  Etot   =        18.1951  EKtot   =        29.8111  EPtot      =       -11.6161
>  Etot   =        21.1464  EKtot   =        32.4857  EPtot      =       -11.3393
113c113
<  BOND   =        10.1085  ANGLE   =        12.8963  DIHED      =        24.5794
>  BOND   =        10.2595  ANGLE   =        12.4864  DIHED      =        24.6827
114c114
<  1-4 NB =         6.4331  1-4 EEL =       183.7009  VDWAALS    =        -4.1403
>  1-4 NB =         6.5502  1-4 EEL =       184.3215  VDWAALS    =        -4.1026
115c115
<  EELEC  =      -215.3882  EGB     =       -29.8057  RESTRAINT  =         0.
>  EELEC  =      -215.8006  EGB     =       -29.7363  RESTRAINT  =         0.
117c117
<  NSTEP =        9   TIME(PS) =    1050.018  TEMP(K) =   294.72  PRESS =     0.
>  NSTEP =        9   TIME(PS) =    1050.018  TEMP(K) =   319.44  PRESS =     0.
118c118
<  Etot   =        17.5607  EKtot   =        30.4547  EPtot      =       -12.8940
>  Etot   =        21.1583  EKtot   =        33.0092  EPtot      =       -11.8509
119c119
<  BOND   =         9.1854  ANGLE   =        11.9125  DIHED      =        24.5404
>  BOND   =         9.6568  ANGLE   =        12.1030  DIHED      =        24.6745
120c120
<  1-4 NB =         6.4012  1-4 EEL =       184.3552  VDWAALS    =        -4.0665
>  1-4 NB =         6.5259  1-4 EEL =       184.8655  VDWAALS    =        -4.0500
121c121
<  EELEC  =      -215.8061  EGB     =       -29.4163  RESTRAINT  =         0.
>  EELEC  =      -216.1656  EGB     =       -29.4610  RESTRAINT  =         0.
123c123
<  NSTEP =       10   TIME(PS) =    1050.020  TEMP(K) =   290.49  PRESS =     0.
>  NSTEP =       10   TIME(PS) =    1050.020  TEMP(K) =   310.47  PRESS =     0.
124c124
<  Etot   =        17.1728  EKtot   =        30.0172  EPtot      =       -12.8444
>  Etot   =        21.1450  EKtot   =        32.0821  EPtot      =       -10.9372
125c125
<  BOND   =         8.0016  ANGLE   =        12.1805  DIHED      =        24.6866
>  BOND   =         8.4967  ANGLE   =        13.2398  DIHED      =        24.9093
126c126
<  1-4 NB =         6.3336  1-4 EEL =       185.1130  VDWAALS    =        -4.0077
>  1-4 NB =         6.4624  1-4 EEL =       185.5251  VDWAALS    =        -4.0168
127c127
<  EELEC  =      -216.1661  EGB     =       -28.9858  RESTRAINT  =         0.
>  EELEC  =      -216.4917  EGB     =       -29.0619  RESTRAINT  =         0.
129c129
<  NSTEP =       11   TIME(PS) =    1050.022  TEMP(K) =   277.95  PRESS =     0.
>  NSTEP =       11   TIME(PS) =    1050.022  TEMP(K) =   292.01  PRESS =     0.
130c130
<  Etot   =        17.1475  EKtot   =        28.7213  EPtot      =       -11.5738
>  Etot   =        21.0694  EKtot   =        30.1746  EPtot      =        -9.1052
131c131
<  BOND   =         7.5112  ANGLE   =        12.7646  DIHED      =        25.0342
>  BOND   =         7.7385  ANGLE   =        14.6482  DIHED      =        25.4249
132c132
<  1-4 NB =         6.2544  1-4 EEL =       185.7727  VDWAALS    =        -3.9555
>  1-4 NB =         6.3558  1-4 EEL =       186.0403  VDWAALS    =        -3.9924
133c133
<  EELEC  =      -216.2719  EGB     =       -28.6836  RESTRAINT  =         0.
>  EELEC  =      -216.5804  EGB     =       -28.7403  RESTRAINT  =         0.
135c135
<  NSTEP =       12   TIME(PS) =    1050.024  TEMP(K) =   276.32  PRESS =     0.
>  NSTEP =       12   TIME(PS) =    1050.024  TEMP(K) =   284.29  PRESS =     0.
136c136
<  Etot   =        17.7380  EKtot   =        28.5537  EPtot      =       -10.8157
>  Etot   =        20.8192  EKtot   =        29.3765  EPtot      =        -8.5573
137c137
<  BOND   =         7.4679  ANGLE   =        12.3292  DIHED      =        25.5916
>  BOND   =         7.0705  ANGLE   =        14.5288  DIHED      =        26.0658
138c138
<  1-4 NB =         6.2295  1-4 EEL =       186.2451  VDWAALS    =        -3.9057
>  1-4 NB =         6.3701  1-4 EEL =       186.3206  VDWAALS    =        -3.9360
139c139
<  EELEC  =      -216.1551  EGB     =       -28.6183  RESTRAINT  =         0.
>  EELEC  =      -216.3729  EGB     =       -28.6042  RESTRAINT  =         0.
141c141
<  NSTEP =       13   TIME(PS) =    1050.026  TEMP(K) =   274.88  PRESS =     0.
>  NSTEP =       13   TIME(PS) =    1050.026  TEMP(K) =   289.07  PRESS =     0.
142c142
<  Etot   =        17.4651  EKtot   =        28.4042  EPtot      =       -10.9390
>  Etot   =        20.7442  EKtot   =        29.8705  EPtot      =        -9.1263
143c143
<  BOND   =         7.0172  ANGLE   =        11.6803  DIHED      =        26.2324
>  BOND   =         6.1163  ANGLE   =        13.7400  DIHED      =        26.7159
144c144
<  1-4 NB =         6.2794  1-4 EEL =       186.4592  VDWAALS    =        -3.8816
>  1-4 NB =         6.4954  1-4 EEL =       186.4474  VDWAALS    =        -3.8583
145c145
<  EELEC  =      -215.9246  EGB     =       -28.8013  RESTRAINT  =         0.
>  EELEC  =      -216.0684  EGB     =       -28.7148  RESTRAINT  =         0.
147c147
<  NSTEP =       14   TIME(PS) =    1050.028  TEMP(K) =   265.35  PRESS =     0.
>  NSTEP =       14   TIME(PS) =    1050.028  TEMP(K) =   294.69  PRESS =     0.
148c148
<  Etot   =        16.9558  EKtot   =        27.4193  EPtot      =       -10.4635
>  Etot   =        21.3150  EKtot   =        30.4518  EPtot      =        -9.1368
149c149
<  BOND   =         5.7413  ANGLE   =        12.8751  DIHED      =        26.7997
>  BOND   =         4.8121  ANGLE   =        14.3366  DIHED      =        27.2716
150c150
<  1-4 NB =         6.3409  1-4 EEL =       186.5652  VDWAALS    =        -3.8908
>  1-4 NB =         6.6096  1-4 EEL =       186.4914  VDWAALS    =        -3.8043
151c151
<  EELEC  =      -215.7673  EGB     =       -29.1276  RESTRAINT  =         0.
>  EELEC  =      -215.8733  EGB     =       -28.9806  RESTRAINT  =         0.
153c153
<  NSTEP =       15   TIME(PS) =    1050.030  TEMP(K) =   242.15  PRESS =     0.
>  NSTEP =       15   TIME(PS) =    1050.030  TEMP(K) =   279.39  PRESS =     0.
154c154
<  Etot   =        16.8876  EKtot   =        25.0219  EPtot      =        -8.1343
>  Etot   =        22.2264  EKtot   =        28.8701  EPtot      =        -6.6437
155c155
<  BOND   =         4.7897  ANGLE   =        16.1649  DIHED      =        27.1438
>  BOND   =         4.2896  ANGLE   =        17.2079  DIHED      =        27.6115
156c156
<  1-4 NB =         6.3608  1-4 EEL =       186.6065  VDWAALS    =        -3.9369
>  1-4 NB =         6.6501  1-4 EEL =       186.5243  VDWAALS    =        -3.7909
157c157
<  EELEC  =      -215.6877  EGB     =       -29.5754  RESTRAINT  =         0.
>  EELEC  =      -215.8088  EGB     =       -29.3274  RESTRAINT  =         0.
159c159
<  NSTEP =       16   TIME(PS) =    1050.032  TEMP(K) =   217.40  PRESS =     0.
>  NSTEP =       16   TIME(PS) =    1050.032  TEMP(K) =   254.39  PRESS =     0.
160c160
<  Etot   =        17.1024  EKtot   =        22.4649  EPtot      =        -5.3625
>  Etot   =        22.6032  EKtot   =        26.2867  EPtot      =        -3.6835
161c161
<  BOND   =         5.3080  ANGLE   =        18.7457  DIHED      =        27.2591
>  BOND   =         4.9241  ANGLE   =        19.8196  DIHED      =        27.6479
162c162
<  1-4 NB =         6.2952  1-4 EEL =       186.7402  VDWAALS    =        -3.9660
>  1-4 NB =         6.5795  1-4 EEL =       186.7797  VDWAALS    =        -3.7607
163c163
<  EELEC  =      -215.7681  EGB     =       -29.9767  RESTRAINT  =         0.
>  EELEC  =      -216.0104  EGB     =       -29.6633  RESTRAINT  =         0.
165c165
<  NSTEP =       17   TIME(PS) =    1050.034  TEMP(K) =   215.37  PRESS =     0.
>  NSTEP =       17   TIME(PS) =    1050.034  TEMP(K) =   247.15  PRESS =     0.
166c166
<  Etot   =        17.3917  EKtot   =        22.2554  EPtot      =        -4.8637
>  Etot   =        22.7256  EKtot   =        25.5386  EPtot      =        -2.8131
167c167
<  BOND   =         6.5057  ANGLE   =        18.4258  DIHED      =        27.1167
>  BOND   =         5.9267  ANGLE   =        20.1354  DIHED      =        27.4027
168c168
<  1-4 NB =         6.2073  1-4 EEL =       187.0254  VDWAALS    =        -3.9564
>  1-4 NB =         6.4557  1-4 EEL =       187.1569  VDWAALS    =        -3.7139
169c169
<  EELEC  =      -216.0118  EGB     =       -30.1763  RESTRAINT  =         0.
>  EELEC  =      -216.3001  EGB     =       -29.8766  RESTRAINT  =         0.
171c171
<  NSTEP =       18   TIME(PS) =    1050.036  TEMP(K) =   236.83  PRESS =     0.
>  NSTEP =       18   TIME(PS) =    1050.036  TEMP(K) =   267.04  PRESS =     0.
172c172
<  Etot   =        17.4181  EKtot   =        24.4727  EPtot      =        -7.0546
>  Etot   =        22.7848  EKtot   =        27.5941  EPtot      =        -4.8093
173c173
<  BOND   =         7.0940  ANGLE   =        15.9474  DIHED      =        26.7646
>  BOND   =         6.4518  ANGLE   =        18.0601  DIHED      =        26.9326
174c174
<  1-4 NB =         6.1052  1-4 EEL =       187.3654  VDWAALS    =        -3.9217
>  1-4 NB =         6.2897  1-4 EEL =       187.6737  VDWAALS    =        -3.6461
175c175
<  EELEC  =      -216.2694  EGB     =       -30.1401  RESTRAINT  =         0.
>  EELEC  =      -216.5892  EGB     =       -29.9819  RESTRAINT  =         0.
177c177
<  NSTEP =       19   TIME(PS) =    1050.038  TEMP(K) =   257.71  PRESS =     0.
>  NSTEP =       19   TIME(PS) =    1050.038  TEMP(K) =   293.62  PRESS =     0.
178c178
<  Etot   =        17.2615  EKtot   =        26.6306  EPtot      =        -9.3690
>  Etot   =        23.0689  EKtot   =        30.3412  EPtot      =        -7.2722
179c179
<  BOND   =         7.0297  ANGLE   =        13.8273  DIHED      =        26.2064
>  BOND   =         6.8645  ANGLE   =        15.7062  DIHED      =        26.2697
180c180
<  1-4 NB =         6.0400  1-4 EEL =       187.7009  VDWAALS    =        -3.8282
>  1-4 NB =         6.0957  1-4 EEL =       188.0409  VDWAALS    =        -3.5645
181c181
<  EELEC  =      -216.4422  EGB     =       -29.9029  RESTRAINT  =         0.
>  EELEC  =      -216.6594  EGB     =       -30.0253  RESTRAINT  =         0.
183c183
<  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   252.35  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   303.16  PRESS =     0.
184c184
<  Etot   =        16.9942  EKtot   =        26.0768  EPtot      =        -9.0827
>  Etot   =        23.3128  EKtot   =        31.3270  EPtot      =        -8.0142
185c185
<  BOND   =         7.8063  ANGLE   =        13.2658  DIHED      =        25.6966
>  BOND   =         7.9528  ANGLE   =        14.4234  DIHED      =        25.5679
186c186
<  1-4 NB =         6.0021  1-4 EEL =       187.8003  VDWAALS    =        -3.6761
>  1-4 NB =         5.9036  1-4 EEL =       187.9195  VDWAALS    =        -3.5132
187c187
<  EELEC  =      -216.3159  EGB     =       -29.6618  RESTRAINT  =         0.
>  EELEC  =      -216.2125  EGB     =       -30.0557  RESTRAINT  =         0.
190c190
<  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   272.78  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   292.39  PRESS =     0.
191c191
<  Etot   =        18.1003  EKtot   =        28.1876  EPtot      =       -10.0873
>  Etot   =        21.3423  EKtot   =        30.2141  EPtot      =        -8.8718
192c192
<  BOND   =         6.9858  ANGLE   =        14.0871  DIHED      =        25.8166
>  BOND   =         6.8450  ANGLE   =        15.0183  DIHED      =        25.9983
193c193
<  1-4 NB =         6.5131  1-4 EEL =       185.9583  VDWAALS    =        -3.8295
>  1-4 NB =         6.6167  1-4 EEL =       186.1546  VDWAALS    =        -3.7656
194c194
<  EELEC  =      -216.3307  EGB     =       -29.2882  RESTRAINT  =         0.
>  EELEC  =      -216.5185  EGB     =       -29.2204  RESTRAINT  =         0.
197c197
<  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =    26.79  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =    18.99  PRESS =     0.
198c198
<  Etot   =         1.1070  EKtot   =         2.7680  EPtot      =         2.2195
>  Etot   =         1.0158  EKtot   =         1.9623  EPtot      =         2.6053
199c199
<  BOND   =         1.5815  ANGLE   =         1.9239  DIHED      =         0.8475
>  BOND   =         1.7820  ANGLE   =         2.1400  DIHED      =         0.9431
200c200
<  1-4 NB =         0.4051  1-4 EEL =         1.4530  VDWAALS    =         0.3012
>  1-4 NB =         0.3532  1-4 EEL =         1.3128  VDWAALS    =         0.2890
201c201
<  EELEC  =         1.1148  EGB     =         0.6490  RESTRAINT  =         0.
>  EELEC  =         1.0226  EGB     =         0.6216  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 5.08e+01 at line 183 field 9
### Maximum relative error in matching lines = 4.11e-01 at line 197 field 9
---------------------------------------
possible FAILURE:  check mdout.vrand.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/4096wat
111c111
<  NSTEP =        6   TIME(PS) =       1.006  TEMP(K) =   298.66  PRESS =     0.
>  NSTEP =        6   TIME(PS) =       1.006  TEMP(K) =   300.57  PRESS =     0.
112c112
<  Etot   =    -32030.1119  EKtot   =      7291.8623  EPtot      =    -39321.9743
>  Etot   =    -31990.3573  EKtot   =      7338.7168  EPtot      =    -39329.0741
117c117
<  NSTEP =        7   TIME(PS) =       1.007  TEMP(K) =   298.70  PRESS =     0.
>  NSTEP =        7   TIME(PS) =       1.007  TEMP(K) =   300.90  PRESS =     0.
118c118
<  Etot   =    -32030.1526  EKtot   =      7293.0107  EPtot      =    -39323.1633
>  Etot   =    -31990.3694  EKtot   =      7346.6938  EPtot      =    -39337.0633
123c123
<  NSTEP =        8   TIME(PS) =       1.008  TEMP(K) =   298.78  PRESS =     0.
>  NSTEP =        8   TIME(PS) =       1.008  TEMP(K) =   301.25  PRESS =     0.
124c124
<  Etot   =    -32030.1883  EKtot   =      7294.9946  EPtot      =    -39325.1830
>  Etot   =    -31990.3129  EKtot   =      7355.3096  EPtot      =    -39345.6224
129c129
<  NSTEP =        9   TIME(PS) =       1.009  TEMP(K) =   298.89  PRESS =     0.
>  NSTEP =        9   TIME(PS) =       1.009  TEMP(K) =   301.62  PRESS =     0.
130c130
<  Etot   =    -32030.1612  EKtot   =      7297.5322  EPtot      =    -39327.6934
>  Etot   =    -31990.2485  EKtot   =      7364.2261  EPtot      =    -39354.4745
136c136
<  NSTEP =       10   TIME(PS) =       1.010  TEMP(K) =   299.01  PRESS =     0.
>  NSTEP =       10   TIME(PS) =       1.010  TEMP(K) =   301.97  PRESS =     0.
137c137
<  Etot   =    -32030.1612  EKtot   =      7300.4387  EPtot      =    -39330.5999
>  Etot   =    -31990.2485  EKtot   =      7372.9075  EPtot      =    -39363.1560
143c143
<  NSTEP =       10   TIME(PS) =       1.010  TEMP(K) =   298.30  PRESS =     0.
>  NSTEP =       10   TIME(PS) =       1.010  TEMP(K) =   299.53  PRESS =     0.
144c144
<  Etot   =    -32044.9962  EKtot   =      7283.1051  EPtot      =    -39328.1013
>  Etot   =    -32025.0742  EKtot   =      7313.1067  EPtot      =    -39338.1809
150c150
<  NSTEP =       10   TIME(PS) =       1.010  TEMP(K) =     0.56  PRESS =     0.
>  NSTEP =       10   TIME(PS) =       1.010  TEMP(K) =     1.79  PRESS =     0.
151c151
<  Etot   =        14.8412  EKtot   =        13.7076  EPtot      =         6.1919
>  Etot   =        34.7670  EKtot   =        43.6440  EPtot      =        12.6620
153c153
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         3.2033
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         5.3484
154c154
<  EELEC  =         6.5152  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =         8.0100  EHBOND  =         0.  RESTRAINT  =         0.
156c156
<  NSTEP =       11   TIME(PS) =       1.011  TEMP(K) =   297.91  PRESS =     0.
>  NSTEP =       11   TIME(PS) =       1.011  TEMP(K) =   296.59  PRESS =     0.
157c157
<  Etot   =    -32054.2972  EKtot   =      7273.6309  EPtot      =    -39327.9281
>  Etot   =    -32126.3656  EKtot   =      7241.4092  EPtot      =    -39367.7748
159c159
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6026.1055
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6013.8945
162c162
<  NSTEP =       12   TIME(PS) =       1.012  TEMP(K) =   297.82  PRESS =     0.
>  NSTEP =       12   TIME(PS) =       1.012  TEMP(K) =   296.83  PRESS =     0.
163c163
<  Etot   =    -32054.3011  EKtot   =      7271.5615  EPtot      =    -39325.8627
>  Etot   =    -32126.3873  EKtot   =      7247.2578  EPtot      =    -39373.6451
165c165
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6030.9529
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6012.0016
168c168
<  NSTEP =       13   TIME(PS) =       1.013  TEMP(K) =   297.76  PRESS =     0.
>  NSTEP =       13   TIME(PS) =       1.013  TEMP(K) =   297.10  PRESS =     0.
169c169
<  Etot   =    -32054.2917  EKtot   =      7270.0576  EPtot      =    -39324.3493
>  Etot   =    -32126.5582  EKtot   =      7253.9814  EPtot      =    -39380.5396
171c171
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6035.5473
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6010.0644
174c174
<  NSTEP =       14   TIME(PS) =       1.014  TEMP(K) =   297.73  PRESS =     0.
>  NSTEP =       14   TIME(PS) =       1.014  TEMP(K) =   297.39  PRESS =     0.
175c175
<  Etot   =    -32054.2050  EKtot   =      7269.2202  EPtot      =    -39323.4252
>  Etot   =    -32126.5412  EKtot   =      7261.0596  EPtot      =    -39387.6007
177c177
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6039.9043
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6008.2422
182c182
<  Etot   =    -32054.2050  EKtot   =      7269.1933  EPtot      =    -39323.3983
>  Etot   =    -32126.5412  EKtot   =      7267.9131  EPtot      =    -39394.4543
184c184
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6044.1300
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6006.5238
187c187
<  NSTEP =       16   TIME(PS) =       1.016  TEMP(K) =   301.45  PRESS =     0.
>  NSTEP =       16   TIME(PS) =       1.016  TEMP(K) =   297.67  PRESS =     0.
188c188
<  Etot   =    -31965.9642  EKtot   =      7359.9761  EPtot      =    -39325.9403
>  Etot   =    -32129.2181  EKtot   =      7267.7920  EPtot      =    -39397.0101
190c190
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6043.7484
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6009.1751
193c193
<  NSTEP =       17   TIME(PS) =       1.017  TEMP(K) =   301.57  PRESS =     0.
>  NSTEP =       17   TIME(PS) =       1.017  TEMP(K) =   297.80  PRESS =     0.
194c194
<  Etot   =    -31965.9140  EKtot   =      7363.0498  EPtot      =    -39328.9638
>  Etot   =    -32129.3201  EKtot   =      7270.9365  EPtot      =    -39400.2566
196c196
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6043.7668
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6011.9080
199c199
<  NSTEP =       18   TIME(PS) =       1.018  TEMP(K) =   301.71  PRESS =     0.
>  NSTEP =       18   TIME(PS) =       1.018  TEMP(K) =   297.95  PRESS =     0.
200c200
<  Etot   =    -31965.8813  EKtot   =      7366.5322  EPtot      =    -39332.4135
>  Etot   =    -32129.2954  EKtot   =      7274.5488  EPtot      =    -39403.8442
202c202
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6044.2058
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6014.4295
205c205
<  NSTEP =       19   TIME(PS) =       1.019  TEMP(K) =   301.87  PRESS =     0.
>  NSTEP =       19   TIME(PS) =       1.019  TEMP(K) =   298.10  PRESS =     0.
206c206
<  Etot   =    -31965.8152  EKtot   =      7370.2422  EPtot      =    -39336.0574
>  Etot   =    -32129.3712  EKtot   =      7278.3877  EPtot      =    -39407.7589
208c208
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6044.9619
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6016.9384
212c212
<  NSTEP =       20   TIME(PS) =       1.020  TEMP(K) =   302.02  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.020  TEMP(K) =   298.26  PRESS =     0.
213c213
<  Etot   =    -31965.8152  EKtot   =      7374.0031  EPtot      =    -39339.8183
>  Etot   =    -32129.3712  EKtot   =      7282.1852  EPtot      =    -39411.5564
215c215
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6045.9414
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6019.3327
219c219
<  NSTEP =       20   TIME(PS) =       1.020  TEMP(K) =   299.76  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.020  TEMP(K) =   297.54  PRESS =     0.
220c220
<  Etot   =    -32010.0690  EKtot   =      7318.7467  EPtot      =    -39328.8157
>  Etot   =    -32127.8969  EKtot   =      7264.5471  EPtot      =    -39392.4441
222c222
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6039.9264
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6012.2510
226c226
<  NSTEP =       20   TIME(PS) =       1.020  TEMP(K) =     1.97  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.020  TEMP(K) =     0.52  PRESS =     0.
227c227
<  Etot   =        44.1910  EKtot   =        48.1581  EPtot      =         5.3160
>  Etot   =         1.4201  EKtot   =        12.7415  EPtot      =        13.9387
229c229
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         6.4621
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         3.7797
230c230
<  EELEC  =         9.9337  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =        15.8505  EHBOND  =         0.  RESTRAINT  =         0.
233c233
<  NSTEP =       20   TIME(PS) =       1.020  TEMP(K) =   299.03  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.020  TEMP(K) =   298.53  PRESS =     0.
234c234
<  Etot   =    -32027.5326  EKtot   =      7300.9259  EPtot      =    -39328.4585
>  Etot   =    -32076.4856  EKtot   =      7288.8269  EPtot      =    -39365.3125
236c236
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6034.0117
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      6019.0418
240c240
<  NSTEP =       20   TIME(PS) =       1.020  TEMP(K) =     1.62  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.020  TEMP(K) =     1.65  PRESS =     0.
241c241
<  Etot   =        37.3032  EKtot   =        39.6375  EPtot      =         5.7816
>  Etot   =        56.9957  EKtot   =        40.2875  EPtot      =        30.2230
243c243
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         7.8099
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         8.2195
244c244
<  EELEC  =        10.4833  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =        23.9050  EHBOND  =         0.  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 1.64e+02 at line 206 field 3
### Maximum relative error in matching lines = 3.01e+01 at line 227 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntr1.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/dhfr
64c64
< Molecular dynamics:
>      restraint_wt =   0.
65c65
<      nstlim  =        20, nscm    =         0, nrespa  =         1
> Molecular dynamics:
66c66
<      t       =   0., dt      =   0.00100, vlimit  =  -1.00000
>      nstlim  =        20, nscm    =         0, nrespa  =         1
67c67
< SHAKE:
>      t       =   0., dt      =   0.00100, vlimit  =  -1.00000
68c68
<      ntc     =       2, jfastw  =       0
> SHAKE:
69c69
<      tol     =   0.
>      ntc     =       2, jfastw  =       0
70c70
< Ewald parameters:
>      tol     =   0.
71c71
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
> Ewald parameters:
72c72
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
>      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
73c73
<      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
>      vdwmeth =       1, eedmeth =       1, netfrc  =       1
74c74
<      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
>      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
75c75
<      NFFT1 =   72       NFFT2 =   60       NFFT3 =   54
>      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
76c76
<      Cutoff=    8.000   Tol   =0.100E-4
>      NFFT1 =   72       NFFT2 =   60       NFFT3 =   54
77c77
<      Ewald Coefficient =  0.34864
>      Cutoff=    8.000   Tol   =0.100E-4
78c78
<      Interpolation order =    4
>      Ewald Coefficient =  0.34864
79c79
<     LOADING THE CONSTRAINED ATOMS AS GROUPS
>      Interpolation order =    4
80c80
<    5.  REFERENCE ATOM COORDINATES
>     LOADING THE CONSTRAINED ATOMS AS GROUPS
81c81
<     ----- READING GROUP     1; TITLE:
>    5.  REFERENCE ATOM COORDINATES
82c82
<  restraints 1
>     ----- READING GROUP     1; TITLE:
83c83
<      GROUP    1 HAS HARMONIC CONSTRAINTS    25.00000
>  restraints 1
84c84
<  GRP    1 RES    2 TO     5
>      GROUP    1 HAS HARMONIC CONSTRAINTS    25.00000
85c85
<       Number of atoms in this group  =    68
>  GRP    1 RES    2 TO     5
86c86
<     ----- READING GROUP     2; TITLE:
>       Number of atoms in this group  =    68
87c87
<  restraints 2
>     ----- READING GROUP     2; TITLE:
88c88
<      GROUP    2 HAS HARMONIC CONSTRAINTS    20.00000
>  restraints 2
89c89
<  GRP    2 RES    9 TO    11
>      GROUP    2 HAS HARMONIC CONSTRAINTS    20.00000
90c90
<       Number of atoms in this group  =    38
>  GRP    2 RES    9 TO    11
91c91
<     ----- READING GROUP     3; TITLE:
>       Number of atoms in this group  =    38
92c92
<  restraints 3
>     ----- READING GROUP     3; TITLE:
93c93
<      GROUP    3 HAS HARMONIC CONSTRAINTS    11.50000
>  restraints 3
94c94
<  GRP    3 RES   50 TO    50
>      GROUP    3 HAS HARMONIC CONSTRAINTS    11.50000
95c95
<       Number of atoms in this group  =    19
>  GRP    3 RES   50 TO    50
96c96
<     ----- READING GROUP     4; TITLE:
>       Number of atoms in this group  =    19
97c97
<  restrains 4
>     ----- READING GROUP     4; TITLE:
98c98
<      GROUP    4 HAS HARMONIC CONSTRAINTS    97.10000
>  restrains 4
99c99
<  GRP    4 RES   17 TO    22
>      GROUP    4 HAS HARMONIC CONSTRAINTS    97.10000
100c100
<       Number of atoms in this group  =    94
>  GRP    4 RES   17 TO    22
101c101
<     ----- END OF GROUP READ -----
>       Number of atoms in this group  =    94
102c102
< --------------------------------------------------------------------------------
>     ----- END OF GROUP READ -----
103c103
<    3.  ATOMIC COORDINATES AND VELOCITIES
> --------------------------------------------------------------------------------
104c104
< --------------------------------------------------------------------------------
>    3.  ATOMIC COORDINATES AND VELOCITIES
105c105
<  begin time read from input coords =   510.050 ps
> --------------------------------------------------------------------------------
106c106
<  Number of triangulated 3-point waters found:     6810
>  begin time read from input coords =   510.050 ps
107c107
<      Sum of charges from parm topology file =  -0.00000006
>  Number of triangulated 3-point waters found:     6810
108c108
<      Forcing neutrality...
>      Sum of charges from parm topology file =  -0.00000006
109c109
< --------------------------------------------------------------------------------
>      Forcing neutrality...
110c110
<    4.  RESULTS
> --------------------------------------------------------------------------------
111c111
< --------------------------------------------------------------------------------
>    4.  RESULTS
112c112
<  ---------------------------------------------------
> --------------------------------------------------------------------------------
113c113
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
>  ---------------------------------------------------
114c114
<  using   5000.0 points per unit in tabled values
>  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
115c115
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
>  using   5000.0 points per unit in tabled values
116c116
<  ---------------------------------------------------
>  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
117c117
<  NSTEP =        1   TIME(PS) =     510.051  TEMP(K) =   301.27  PRESS =     0.
>  ---------------------------------------------------
118c118
<  Etot   =    -57751.7807  EKtot   =     14110.5322  EPtot      =    -71862.3129
>  NSTEP =        1   TIME(PS) =     510.051  TEMP(K) =   301.27  PRESS =     0.
119c119
<  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
>  Etot   =    -57751.7769  EKtot   =     14110.5332  EPtot      =    -71862.3101
120c120
<  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3864
>  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
121c121
<  EELEC  =    -89881.5919  EHBOND  =         0.  RESTRAINT  =         0.
>  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3871
122c122
<  ------------------------------------------------------------------------------
>  EELEC  =    -89881.5898  EHBOND  =         0.  RESTRAINT  =         0.
123c123
<  NSTEP =        2   TIME(PS) =     510.052  TEMP(K) =   301.07  PRESS =     0.
>  ------------------------------------------------------------------------------
124c124
<  Etot   =    -57751.6564  EKtot   =     14101.2119  EPtot      =    -71852.8683
>  NSTEP =        2   TIME(PS) =     510.052  TEMP(K) =   301.07  PRESS =     0.
125c125
<  BOND   =       454.7406  ANGLE   =      1280.2594  DIHED      =       969.1507
>  Etot   =    -57751.6575  EKtot   =     14101.2109  EPtot      =    -71852.8685
126c126
<  1-4 NB =       547.4649  1-4 EEL =      6661.7832  VDWAALS    =      8112.2840
>  BOND   =       454.7406  ANGLE   =      1280.2594  DIHED      =       969.1507
127c127
<  EELEC  =    -89882.0111  EHBOND  =         0.  RESTRAINT  =         3.4599
>  1-4 NB =       547.4649  1-4 EEL =      6661.7832  VDWAALS    =      8112.2847
128c128
<  EAMBER (non-restraint)  =    -71856.3283
>  EELEC  =    -89882.0119  EHBOND  =         0.  RESTRAINT  =         3.4599
129c129
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71856.3284
130c130
<  NSTEP =        3   TIME(PS) =     510.053  TEMP(K) =   300.65  PRESS =     0.
>  ------------------------------------------------------------------------------
131c131
<  Etot   =    -57751.4193  EKtot   =     14081.6191  EPtot      =    -71833.0385
>  NSTEP =        3   TIME(PS) =     510.053  TEMP(K) =   300.65  PRESS =     0.
132c132
<  BOND   =       459.7040  ANGLE   =      1283.6608  DIHED      =       971.0904
>  Etot   =    -57751.4177  EKtot   =     14081.6211  EPtot      =    -71833.0388
133c133
<  1-4 NB =       549.0167  1-4 EEL =      6656.3773  VDWAALS    =      8116.0129
>  BOND   =       459.7040  ANGLE   =      1283.6607  DIHED      =       971.0904
134c134
<  EELEC  =    -89881.5039  EHBOND  =         0.  RESTRAINT  =        12.6034
>  1-4 NB =       549.0167  1-4 EEL =      6656.3774  VDWAALS    =      8116.0136
135c135
<  EAMBER (non-restraint)  =    -71845.6419
>  EELEC  =    -89881.5050  EHBOND  =         0.  RESTRAINT  =        12.6034
136c136
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71845.6422
137c137
<  NSTEP =        4   TIME(PS) =     510.054  TEMP(K) =   300.10  PRESS =     0.
>  ------------------------------------------------------------------------------
138c138
<  Etot   =    -57751.2331  EKtot   =     14055.7119  EPtot      =    -71806.9450
>  NSTEP =        4   TIME(PS) =     510.054  TEMP(K) =   300.10  PRESS =     0.
139c139
<  BOND   =       466.3752  ANGLE   =      1286.2076  DIHED      =       973.8760
>  Etot   =    -57751.2315  EKtot   =     14055.7129  EPtot      =    -71806.9444
140c140
<  1-4 NB =       550.3740  1-4 EEL =      6650.3703  VDWAALS    =      8120.3093
>  BOND   =       466.3752  ANGLE   =      1286.2076  DIHED      =       973.8760
141c141
<  EELEC  =    -89878.9594  EHBOND  =         0.  RESTRAINT  =        24.5019
>  1-4 NB =       550.3740  1-4 EEL =      6650.3703  VDWAALS    =      8120.3100
142c142
<  EAMBER (non-restraint)  =    -71831.4469
>  EELEC  =    -89878.9595  EHBOND  =         0.  RESTRAINT  =        24.5019
143c143
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71831.4463
144c144
<  NSTEP =        5   TIME(PS) =     510.055  TEMP(K) =   299.52  PRESS =     0.
>  ------------------------------------------------------------------------------
145c145
<  Etot   =    -57750.9840  EKtot   =     14028.4482  EPtot      =    -71779.4322
>  NSTEP =        5   TIME(PS) =     510.055  TEMP(K) =   299.52  PRESS =     0.
146c146
<  BOND   =       473.7756  ANGLE   =      1286.8968  DIHED      =       977.0521
>  Etot   =    -57750.9837  EKtot   =     14028.4492  EPtot      =    -71779.4329
147c147
<  1-4 NB =       551.2869  1-4 EEL =      6643.9837  VDWAALS    =      8124.9154
>  BOND   =       473.7756  ANGLE   =      1286.8968  DIHED      =       977.0521
148c148
<  EELEC  =    -89873.2813  EHBOND  =         0.  RESTRAINT  =        35.9386
>  1-4 NB =       551.2869  1-4 EEL =      6643.9837  VDWAALS    =      8124.9161
149c149
<  EAMBER (non-restraint)  =    -71815.3708
>  EELEC  =    -89873.2827  EHBOND  =         0.  RESTRAINT  =        35.9386
150c150
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71815.3715
151c151
<  NSTEP =        6   TIME(PS) =     510.056  TEMP(K) =   298.99  PRESS =     0.
>  ------------------------------------------------------------------------------
152c152
<  Etot   =    -57750.8649  EKtot   =     14003.7041  EPtot      =    -71754.5690
>  NSTEP =        6   TIME(PS) =     510.056  TEMP(K) =   298.99  PRESS =     0.
153c153
<  BOND   =       480.7861  ANGLE   =      1285.2984  DIHED      =       980.1256
>  Etot   =    -57750.8662  EKtot   =     14003.7031  EPtot      =    -71754.5694
154c154
<  1-4 NB =       551.5616  1-4 EEL =      6637.4456  VDWAALS    =      8129.9185
>  BOND   =       480.7861  ANGLE   =      1285.2984  DIHED      =       980.1256
155c155
<  EELEC  =    -89864.4757  EHBOND  =         0.  RESTRAINT  =        44.7707
>  1-4 NB =       551.5616  1-4 EEL =      6637.4456  VDWAALS    =      8129.9193
156c156
<  EAMBER (non-restraint)  =    -71799.3397
>  EELEC  =    -89864.4768  EHBOND  =         0.  RESTRAINT  =        44.7707
157c157
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71799.3401
158c158
<  NSTEP =        7   TIME(PS) =     510.057  TEMP(K) =   298.55  PRESS =     0.
>  ------------------------------------------------------------------------------
159c159
<  Etot   =    -57750.8996  EKtot   =     13983.0977  EPtot      =    -71733.9972
>  NSTEP =        7   TIME(PS) =     510.057  TEMP(K) =   298.55  PRESS =     0.
160c160
<  BOND   =       486.3342  ANGLE   =      1281.7129  DIHED      =       982.6778
>  Etot   =    -57750.9017  EKtot   =     13983.0957  EPtot      =    -71733.9974
161c161
<  1-4 NB =       551.1201  1-4 EEL =      6630.9676  VDWAALS    =      8135.0456
>  BOND   =       486.3342  ANGLE   =      1281.7129  DIHED      =       982.6778
162c162
<  EELEC  =    -89852.4998  EHBOND  =         0.  RESTRAINT  =        50.6444
>  1-4 NB =       551.1201  1-4 EEL =      6630.9676  VDWAALS    =      8135.0462
163c163
<  EAMBER (non-restraint)  =    -71784.6416
>  EELEC  =    -89852.5007  EHBOND  =         0.  RESTRAINT  =        50.6444
164c164
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71784.6418
165c165
<  NSTEP =        8   TIME(PS) =     510.058  TEMP(K) =   298.19  PRESS =     0.
>  ------------------------------------------------------------------------------
166c166
<  Etot   =    -57751.0929  EKtot   =     13966.1924  EPtot      =    -71717.2853
>  NSTEP =        8   TIME(PS) =     510.058  TEMP(K) =   298.19  PRESS =     0.
167c167
<  BOND   =       489.5936  ANGLE   =      1276.9234  DIHED      =       984.4277
>  Etot   =    -57751.0915  EKtot   =     13966.1934  EPtot      =    -71717.2848
168c168
<  1-4 NB =       550.0044  1-4 EEL =      6624.7248  VDWAALS    =      8140.4070
>  BOND   =       489.5936  ANGLE   =      1276.9234  DIHED      =       984.4277
169c169
<  EELEC  =    -89838.1289  EHBOND  =         0.  RESTRAINT  =        54.7626
>  1-4 NB =       550.0044  1-4 EEL =      6624.7248  VDWAALS    =      8140.4077
170c170
<  EAMBER (non-restraint)  =    -71772.0480
>  EELEC  =    -89838.1291  EHBOND  =         0.  RESTRAINT  =        54.7626
171c171
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71772.0475
172c172
<  NSTEP =        9   TIME(PS) =     510.059  TEMP(K) =   297.88  PRESS =     0.
>  ------------------------------------------------------------------------------
173c173
<  Etot   =    -57751.2659  EKtot   =     13951.6719  EPtot      =    -71702.9377
>  NSTEP =        9   TIME(PS) =     510.059  TEMP(K) =   297.88  PRESS =     0.
174c174
<  BOND   =       490.1705  ANGLE   =      1271.7755  DIHED      =       985.2390
>  Etot   =    -57751.2652  EKtot   =     13951.6729  EPtot      =    -71702.9380
175c175
<  1-4 NB =       548.3366  1-4 EEL =      6618.8470  VDWAALS    =      8146.0021
>  BOND   =       490.1705  ANGLE   =      1271.7755  DIHED      =       985.2390
176c176
<  EELEC  =    -89822.2209  EHBOND  =         0.  RESTRAINT  =        58.9124
>  1-4 NB =       548.3366  1-4 EEL =      6618.8471  VDWAALS    =      8146.0027
177c177
<  EAMBER (non-restraint)  =    -71761.8501
>  EELEC  =    -89822.2218  EHBOND  =         0.  RESTRAINT  =        58.9124
178c178
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71761.8504
179c179
<  NSTEP =       10   TIME(PS) =     510.060  TEMP(K) =   297.60  PRESS =     0.
>  ------------------------------------------------------------------------------
180c180
<  Etot   =    -57751.3373  EKtot   =     13938.6221  EPtot      =    -71689.9593
>  NSTEP =       10   TIME(PS) =     510.060  TEMP(K) =   297.60  PRESS =     0.
181c181
<  BOND   =       488.2276  ANGLE   =      1266.8580  DIHED      =       985.0919
>  Etot   =    -57751.3372  EKtot   =     13938.6240  EPtot      =    -71689.9612
182c182
<  1-4 NB =       546.2748  1-4 EEL =      6613.4213  VDWAALS    =      8151.9762
>  BOND   =       488.2276  ANGLE   =      1266.8579  DIHED      =       985.0919
183c183
<  EELEC  =    -89806.1183  EHBOND  =         0.  RESTRAINT  =        64.3092
>  1-4 NB =       546.2748  1-4 EEL =      6613.4213  VDWAALS    =      8151.9768
184c184
<  EAMBER (non-restraint)  =    -71754.2685
>  EELEC  =    -89806.1207  EHBOND  =         0.  RESTRAINT  =        64.3092
185c185
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71754.2704
186c186
<  NSTEP =       11   TIME(PS) =     510.061  TEMP(K) =   297.36  PRESS =     0.
>  ------------------------------------------------------------------------------
187c187
<  Etot   =    -57751.2778  EKtot   =     13927.2783  EPtot      =    -71678.5561
>  NSTEP =       11   TIME(PS) =     510.061  TEMP(K) =   297.36  PRESS =     0.
188c188
<  BOND   =       484.4913  ANGLE   =      1262.4278  DIHED      =       984.0502
>  Etot   =    -57751.2797  EKtot   =     13927.2783  EPtot      =    -71678.5580
189c189
<  1-4 NB =       543.9828  1-4 EEL =      6608.5046  VDWAALS    =      8158.4686
>  BOND   =       484.4912  ANGLE   =      1262.4278  DIHED      =       984.0502
190c190
<  EELEC  =    -89791.3491  EHBOND  =         0.  RESTRAINT  =        70.8677
>  1-4 NB =       543.9828  1-4 EEL =      6608.5046  VDWAALS    =      8158.4691
191c191
<  EAMBER (non-restraint)  =    -71749.4238
>  EELEC  =    -89791.3515  EHBOND  =         0.  RESTRAINT  =        70.8677
192c192
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71749.4258
193c193
<  NSTEP =       12   TIME(PS) =     510.062  TEMP(K) =   297.18  PRESS =     0.
>  ------------------------------------------------------------------------------
194c194
<  Etot   =    -57751.2802  EKtot   =     13918.8506  EPtot      =    -71670.1308
>  NSTEP =       12   TIME(PS) =     510.062  TEMP(K) =   297.18  PRESS =     0.
195c195
<  BOND   =       480.0996  ANGLE   =      1258.5619  DIHED      =       982.2401
>  Etot   =    -57751.2805  EKtot   =     13918.8516  EPtot      =    -71670.1320
196c196
<  1-4 NB =       541.6170  1-4 EEL =      6604.1431  VDWAALS    =      8165.4619
>  BOND   =       480.0996  ANGLE   =      1258.5618  DIHED      =       982.2401
197c197
<  EELEC  =    -89779.5039  EHBOND  =         0.  RESTRAINT  =        77.2496
>  1-4 NB =       541.6170  1-4 EEL =      6604.1432  VDWAALS    =      8165.4623
198c198
<  EAMBER (non-restraint)  =    -71747.3804
>  EELEC  =    -89779.5057  EHBOND  =         0.  RESTRAINT  =        77.2496
199c199
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71747.3817
200c200
<  NSTEP =       13   TIME(PS) =     510.063  TEMP(K) =   297.09  PRESS =     0.
>  ------------------------------------------------------------------------------
201c201
<  Etot   =    -57751.2047  EKtot   =     13914.6748  EPtot      =    -71665.8795
>  NSTEP =       13   TIME(PS) =     510.063  TEMP(K) =   297.09  PRESS =     0.
202c202
<  BOND   =       476.3003  ANGLE   =      1255.4166  DIHED      =       979.8390
>  Etot   =    -57751.2059  EKtot   =     13914.6738  EPtot      =    -71665.8797
203c203
<  1-4 NB =       539.3242  1-4 EEL =      6600.3910  VDWAALS    =      8172.9603
>  BOND   =       476.3003  ANGLE   =      1255.4165  DIHED      =       979.8390
204c204
<  EELEC  =    -89771.7254  EHBOND  =         0.  RESTRAINT  =        81.6146
>  1-4 NB =       539.3242  1-4 EEL =      6600.3911  VDWAALS    =      8172.9607
205c205
<  EAMBER (non-restraint)  =    -71747.4940
>  EELEC  =    -89771.7262  EHBOND  =         0.  RESTRAINT  =        81.6146
206c206
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71747.4943
207c207
<  NSTEP =       14   TIME(PS) =     510.064  TEMP(K) =   297.10  PRESS =     0.
>  ------------------------------------------------------------------------------
208c208
<  Etot   =    -57751.0865  EKtot   =     13915.2168  EPtot      =    -71666.3033
>  NSTEP =       14   TIME(PS) =     510.064  TEMP(K) =   297.10  PRESS =     0.
209c209
<  BOND   =       474.0717  ANGLE   =      1253.4294  DIHED      =       977.0723
>  Etot   =    -57751.0873  EKtot   =     13915.2178  EPtot      =    -71666.3051
210c210
<  1-4 NB =       537.2420  1-4 EEL =      6597.3242  VDWAALS    =      8180.9508
>  BOND   =       474.0717  ANGLE   =      1253.4294  DIHED      =       977.0723
211c211
<  EELEC  =    -89769.0309  EHBOND  =         0.  RESTRAINT  =        82.6372
>  1-4 NB =       537.2420  1-4 EEL =      6597.3242  VDWAALS    =      8180.9512
212c212
<  EAMBER (non-restraint)  =    -71748.9405
>  EELEC  =    -89769.0331  EHBOND  =         0.  RESTRAINT  =        82.6372
213c213
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71748.9423
214c214
<  NSTEP =       15   TIME(PS) =     510.065  TEMP(K) =   297.19  PRESS =     0.
>  ------------------------------------------------------------------------------
215c215
<  Etot   =    -57751.1513  EKtot   =     13919.5781  EPtot      =    -71670.7294
>  NSTEP =       15   TIME(PS) =     510.065  TEMP(K) =   297.19  PRESS =     0.
216c216
<  BOND   =       473.7992  ANGLE   =      1253.3077  DIHED      =       974.2167
>  Etot   =    -57751.1514  EKtot   =     13919.5781  EPtot      =    -71670.7296
217c217
<  1-4 NB =       535.4906  1-4 EEL =      6595.0422  VDWAALS    =      8189.4076
>  BOND   =       473.7992  ANGLE   =      1253.3077  DIHED      =       974.2167
218c218
<  EELEC  =    -89772.2272  EHBOND  =         0.  RESTRAINT  =        80.2337
>  1-4 NB =       535.4906  1-4 EEL =      6595.0423  VDWAALS    =      8189.4079
219c219
<  EAMBER (non-restraint)  =    -71750.9631
>  EELEC  =    -89772.2278  EHBOND  =         0.  RESTRAINT  =        80.2337
220c220
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71750.9633
221c221
<  NSTEP =       16   TIME(PS) =     510.066  TEMP(K) =   297.32  PRESS =     0.
>  ------------------------------------------------------------------------------
222c222
<  Etot   =    -57751.2644  EKtot   =     13925.8105  EPtot      =    -71677.0750
>  NSTEP =       16   TIME(PS) =     510.066  TEMP(K) =   297.32  PRESS =     0.
223c223
<  BOND   =       475.1482  ANGLE   =      1255.7508  DIHED      =       971.6022
>  Etot   =    -57751.2644  EKtot   =     13925.8125  EPtot      =    -71677.0769
224c224
<  1-4 NB =       534.1506  1-4 EEL =      6593.6575  VDWAALS    =      8198.2798
>  BOND   =       475.1482  ANGLE   =      1255.7508  DIHED      =       971.6022
225c225
<  EELEC  =    -89781.2892  EHBOND  =         0.  RESTRAINT  =        75.6251
>  1-4 NB =       534.1506  1-4 EEL =      6593.6576  VDWAALS    =      8198.2801
226c226
<  EAMBER (non-restraint)  =    -71752.7000
>  EELEC  =    -89781.2915  EHBOND  =         0.  RESTRAINT  =        75.6251
227c227
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71752.7020
228c228
<  NSTEP =       17   TIME(PS) =     510.067  TEMP(K) =   297.45  PRESS =     0.
>  ------------------------------------------------------------------------------
229c229
<  Etot   =    -57751.3836  EKtot   =     13931.8896  EPtot      =    -71683.2732
>  NSTEP =       17   TIME(PS) =     510.067  TEMP(K) =   297.45  PRESS =     0.
230c230
<  BOND   =       477.2136  ANGLE   =      1261.0169  DIHED      =       969.5912
>  Etot   =    -57751.3824  EKtot   =     13931.8916  EPtot      =    -71683.2740
231c231
<  1-4 NB =       533.2368  1-4 EEL =      6593.2713  VDWAALS    =      8207.5099
>  BOND   =       477.2136  ANGLE   =      1261.0168  DIHED      =       969.5912
232c232
<  EELEC  =    -89795.8454  EHBOND  =         0.  RESTRAINT  =        70.7326
>  1-4 NB =       533.2368  1-4 EEL =      6593.2713  VDWAALS    =      8207.5101
233c233
<  EAMBER (non-restraint)  =    -71754.0058
>  EELEC  =    -89795.8464  EHBOND  =         0.  RESTRAINT  =        70.7326
234c234
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71754.0065
235c235
<  NSTEP =       18   TIME(PS) =     510.068  TEMP(K) =   297.56  PRESS =     0.
>  ------------------------------------------------------------------------------
236c236
<  Etot   =    -57751.5090  EKtot   =     13936.7090  EPtot      =    -71688.2180
>  NSTEP =       18   TIME(PS) =     510.068  TEMP(K) =   297.56  PRESS =     0.
237c237
<  BOND   =       478.9116  ANGLE   =      1268.5752  DIHED      =       968.5211
>  Etot   =    -57751.5085  EKtot   =     13936.7109  EPtot      =    -71688.2194
238c238
<  1-4 NB =       532.6873  1-4 EEL =      6593.9455  VDWAALS    =      8216.8297
>  BOND   =       478.9116  ANGLE   =      1268.5752  DIHED      =       968.5211
239c239
<  EELEC  =    -89814.9462  EHBOND  =         0.  RESTRAINT  =        67.2578
>  1-4 NB =       532.6873  1-4 EEL =      6593.9455  VDWAALS    =      8216.8299
240c240
<  EAMBER (non-restraint)  =    -71755.4759
>  EELEC  =    -89814.9479  EHBOND  =         0.  RESTRAINT  =        67.2578
241c241
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71755.4773
242c242
<  NSTEP =       19   TIME(PS) =     510.069  TEMP(K) =   297.64  PRESS =     0.
>  ------------------------------------------------------------------------------
243c243
<  Etot   =    -57751.4545  EKtot   =     13940.5664  EPtot      =    -71692.0209
>  NSTEP =       19   TIME(PS) =     510.069  TEMP(K) =   297.64  PRESS =     0.
244c244
<  BOND   =       479.4570  ANGLE   =      1277.0694  DIHED      =       968.6211
>  Etot   =    -57751.4550  EKtot   =     13940.5664  EPtot      =    -71692.0215
245c245
<  1-4 NB =       532.3779  1-4 EEL =      6595.6807  VDWAALS    =      8226.0887
>  BOND   =       479.4570  ANGLE   =      1277.0694  DIHED      =       968.6212
246c246
<  EELEC  =    -89837.2687  EHBOND  =         0.  RESTRAINT  =        65.9529
>  1-4 NB =       532.3779  1-4 EEL =      6595.6808  VDWAALS    =      8226.0888
247c247
<  EAMBER (non-restraint)  =    -71757.9738
>  EELEC  =    -89837.2694  EHBOND  =         0.  RESTRAINT  =        65.9529
248c248
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71757.9744
249c249
<  NSTEP =       20   TIME(PS) =     510.070  TEMP(K) =   297.73  PRESS =     0.
>  ------------------------------------------------------------------------------
250c250
<  Etot   =    -57751.2632  EKtot   =     13944.7910  EPtot      =    -71696.0542
>  NSTEP =       20   TIME(PS) =     510.070  TEMP(K) =   297.73  PRESS =     0.
251c251
<  BOND   =       478.7166  ANGLE   =      1284.6585  DIHED      =       969.9359
>  Etot   =    -57751.2621  EKtot   =     13944.7930  EPtot      =    -71696.0551
252c252
<  1-4 NB =       532.1534  1-4 EEL =      6598.4067  VDWAALS    =      8234.4482
>  BOND   =       478.7166  ANGLE   =      1284.6585  DIHED      =       969.9359
253c253
<  EELEC  =    -89860.8248  EHBOND  =         0.  RESTRAINT  =        66.4515
>  1-4 NB =       532.1534  1-4 EEL =      6598.4067  VDWAALS    =      8234.4481
254c254
<  EAMBER (non-restraint)  =    -71762.5057
>  EELEC  =    -89860.8257  EHBOND  =         0.  RESTRAINT  =        66.4515
255c255
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71762.5066
256c256
<       A V E R A G E S   O V E R      20 S T E P S
>  ------------------------------------------------------------------------------
257c257
<  NSTEP =       20   TIME(PS) =     510.070  TEMP(K) =   298.37  PRESS =     0.
>       A V E R A G E S   O V E R      20 S T E P S
258c258
<  Etot   =    -57751.2704  EKtot   =     13974.8088  EPtot      =    -71726.0793
>  NSTEP =       20   TIME(PS) =     510.070  TEMP(K) =   298.37  PRESS =     0.
259c259
<  BOND   =       476.0043  ANGLE   =      1271.3420  DIHED      =       976.1388
>  Etot   =    -57751.2703  EKtot   =     13974.8095  EPtot      =    -71726.0798
260c260
<  1-4 NB =       542.6823  1-4 EEL =      6619.2340  VDWAALS    =      8161.8331
>  BOND   =       476.0043  ANGLE   =      1271.3420  DIHED      =       976.1388
261c261
<  EELEC  =    -89827.7401  EHBOND  =         0.  RESTRAINT  =        54.4263
>  1-4 NB =       542.6823  1-4 EEL =      6619.2340  VDWAALS    =      8161.8336
262c262
<  EAMBER (non-restraint)  =    -71780.5056
>  EELEC  =    -89827.7412  EHBOND  =         0.  RESTRAINT  =        54.4263
263c263
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =    -71780.5061
264c264
<       R M S  F L U C T U A T I O N S
>  ------------------------------------------------------------------------------
265c265
<  NSTEP =       20   TIME(PS) =     510.070  TEMP(K) =     1.36  PRESS =     0.
>       R M S  F L U C T U A T I O N S
266c266
<  Etot   =         0.2246  EKtot   =        63.8077  EPtot      =        63.8871
>  NSTEP =       20   TIME(PS) =     510.070  TEMP(K) =     1.36  PRESS =     0.
267c267
<  BOND   =        10.4293  ANGLE   =        11.8118  DIHED      =         6.1877
>  Etot   =         0.2239  EKtot   =        63.8076  EPtot      =        63.8864
268c268
<  1-4 NB =         7.1754  1-4 EEL =        24.7476  VDWAALS    =        38.7625
>  BOND   =        10.4293  ANGLE   =        11.8118  DIHED      =         6.1877
269c269
<  EELEC  =        41.1357  EHBOND  =         0.  RESTRAINT  =        25.4179
>  1-4 NB =         7.1754  1-4 EEL =        24.7475  VDWAALS    =        38.7622
270c270
<  EAMBER (non-restraint)  =        38.4692
>  EELEC  =        41.1352  EHBOND  =         0.  RESTRAINT  =        25.4179
271c271
<  ------------------------------------------------------------------------------
>  EAMBER (non-restraint)  =        38.4685
272c272
< --------------------------------------------------------------------------------
>  ------------------------------------------------------------------------------
273c273
<    5.  TIMINGS
> --------------------------------------------------------------------------------
274c274
< --------------------------------------------------------------------------------
>    5.  TIMINGS
275c275
<           -------------------------------------------------------
> --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntb2_ntt1_ntr1.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/dhfr
67c67
< Molecular dynamics:
>      restraint_wt =   0.
68c68
<      nstlim  =        20, nscm    =         0, nrespa  =         1
> Molecular dynamics:
69c69
<      t       =   0., dt      =   0.00200, vlimit  =  -1.00000
>      nstlim  =        20, nscm    =         0, nrespa  =         1
70c70
< Berendsen (weak-coupling) temperature regulation:
>      t       =   0., dt      =   0.00200, vlimit  =  -1.00000
71c71
<      temp0   = 300.00000, tempi   =   0., tautp   =  10.00000
> Berendsen (weak-coupling) temperature regulation:
72c72
< Pressure regulation:
>      temp0   = 300.00000, tempi   =   0., tautp   =  10.00000
73c73
<      ntp     =       1
> Pressure regulation:
74c74
<      pres0   =   1.00000, comp    =  44.60000, taup    =  10.00000
>      ntp     =       1
75c75
< SHAKE:
>      pres0   =   1.00000, comp    =  44.60000, taup    =  10.00000
76c76
<      ntc     =       2, jfastw  =       0
> SHAKE:
77c77
<      tol     =   0.00001
>      ntc     =       2, jfastw  =       0
78c78
< Ewald parameters:
>      tol     =   0.00001
79c79
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
> Ewald parameters:
80c80
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
>      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
81c81
<      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
>      vdwmeth =       1, eedmeth =       1, netfrc  =       1
82c82
<      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
>      Box X =   70.063   Box Y =   60.543   Box Z =   54.523
83c83
<      NFFT1 =   72       NFFT2 =   60       NFFT3 =   54
>      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
84c84
<      Cutoff=    8.000   Tol   =0.100E-4
>      NFFT1 =   72       NFFT2 =   60       NFFT3 =   54
85c85
<      Ewald Coefficient =  0.34864
>      Cutoff=    8.000   Tol   =0.100E-4
86c86
<      Interpolation order =    4
>      Ewald Coefficient =  0.34864
87c87
<     LOADING THE CONSTRAINED ATOMS AS GROUPS
>      Interpolation order =    4
88c88
<    5.  REFERENCE ATOM COORDINATES
>     LOADING THE CONSTRAINED ATOMS AS GROUPS
89c89
<     ----- READING GROUP     1; TITLE:
>    5.  REFERENCE ATOM COORDINATES
90c90
<  restraints 1
>     ----- READING GROUP     1; TITLE:
91c91
<      GROUP    1 HAS HARMONIC CONSTRAINTS    25.00000
>  restraints 1
92c92
<  GRP    1 RES    2 TO     5
>      GROUP    1 HAS HARMONIC CONSTRAINTS    25.00000
93c93
<       Number of atoms in this group  =    68
>  GRP    1 RES    2 TO     5
94c94
<     ----- READING GROUP     2; TITLE:
>       Number of atoms in this group  =    68
95c95
<  restraints 2
>     ----- READING GROUP     2; TITLE:
96c96
<      GROUP    2 HAS HARMONIC CONSTRAINTS    20.00000
>  restraints 2
97c97
<  GRP    2 RES    9 TO    11
>      GROUP    2 HAS HARMONIC CONSTRAINTS    20.00000
98c98
<       Number of atoms in this group  =    38
>  GRP    2 RES    9 TO    11
99c99
<     ----- READING GROUP     3; TITLE:
>       Number of atoms in this group  =    38
100c100
<  restraints 3
>     ----- READING GROUP     3; TITLE:
101c101
<      GROUP    3 HAS HARMONIC CONSTRAINTS    11.50000
>  restraints 3
102c102
<  GRP    3 RES   50 TO    50
>      GROUP    3 HAS HARMONIC CONSTRAINTS    11.50000
103c103
<       Number of atoms in this group  =    19
>  GRP    3 RES   50 TO    50
104c104
<     ----- READING GROUP     4; TITLE:
>       Number of atoms in this group  =    19
105c105
<  restrains 4
>     ----- READING GROUP     4; TITLE:
106c106
<      GROUP    4 HAS HARMONIC CONSTRAINTS    97.10000
>  restrains 4
107c107
<  GRP    4 RES   17 TO    22
>      GROUP    4 HAS HARMONIC CONSTRAINTS    97.10000
108c108
<       Number of atoms in this group  =    94
>  GRP    4 RES   17 TO    22
109c109
<     ----- END OF GROUP READ -----
>       Number of atoms in this group  =    94
110c110
< --------------------------------------------------------------------------------
>     ----- END OF GROUP READ -----
111c111
<    3.  ATOMIC COORDINATES AND VELOCITIES
> --------------------------------------------------------------------------------
112c112
< --------------------------------------------------------------------------------
>    3.  ATOMIC COORDINATES AND VELOCITIES
113c113
<  begin time read from input coords =   510.050 ps
> --------------------------------------------------------------------------------
114c114
<  Number of triangulated 3-point waters found:     6810
>  begin time read from input coords =   510.050 ps
115c115
<      Sum of charges from parm topology file =  -0.00000006
>  Number of triangulated 3-point waters found:     6810
116c116
<      Forcing neutrality...
>      Sum of charges from parm topology file =  -0.00000006
117c117
< --------------------------------------------------------------------------------
>      Forcing neutrality...
118c118
<    4.  RESULTS
> --------------------------------------------------------------------------------
119c119
< --------------------------------------------------------------------------------
>    4.  RESULTS
120c120
<  ---------------------------------------------------
> --------------------------------------------------------------------------------
121c121
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
>  ---------------------------------------------------
122c122
<  using   5000.0 points per unit in tabled values
>  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
123c123
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
>  using   5000.0 points per unit in tabled values
124c124
<  ---------------------------------------------------
>  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
125c125
<  NSTEP =        1   TIME(PS) =     510.052  TEMP(K) =   301.95  PRESS =  -455.5
>  ---------------------------------------------------
126c126
<  Etot   =    -57719.6328  EKtot   =     14142.6855  EPtot      =    -71862.3183
>  NSTEP =        1   TIME(PS) =     510.052  TEMP(K) =   301.95  PRESS =  -455.5
127c127
<  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
>  Etot   =    -57719.6298  EKtot   =     14142.6855  EPtot      =    -71862.3154
128c128
<  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3750
>  BOND   =       452.1690  ANGLE   =      1277.0334  DIHED      =       968.3542
129c129
<  EELEC  =    -89881.5860  EHBOND  =         0.  RESTRAINT  =         0.
>  1-4 NB =       545.9440  1-4 EEL =      6666.3920  VDWAALS    =      8109.3758
130c130
<  EKCMT  =      6157.5706  VIRIAL  =      8432.2442  VOLUME     =    231275.5003
>  EELEC  =    -89881.5838  EHBOND  =         0.  RESTRAINT  =         0.
131c131
<                                                     Density    =         1.0119
>  EKCMT  =      6157.5706  VIRIAL  =      8432.2473  VOLUME     =    231275.5003
132c132
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
133c133
<  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =   305.87  PRESS =  -508.1
>  ------------------------------------------------------------------------------
134c134
<  Etot   =    -57726.7225  EKtot   =     14326.1865  EPtot      =    -72052.9090
>  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =   305.87  PRESS =  -508.1
135c135
<  BOND   =       433.4340  ANGLE   =      1224.9242  DIHED      =       965.3689
>  Etot   =    -57726.7144  EKtot   =     14326.1855  EPtot      =    -72052.8999
136c136
<  1-4 NB =       546.5859  1-4 EEL =      6655.5319  VDWAALS    =      8101.7590
>  BOND   =       433.4340  ANGLE   =      1224.9242  DIHED      =       965.3689
137c137
<  EELEC  =    -89994.8421  EHBOND  =         0.  RESTRAINT  =        14.3292
>  1-4 NB =       546.5859  1-4 EEL =      6655.5319  VDWAALS    =      8101.7597
138c138
<  EAMBER (non-restraint)  =    -72067.2381
>  EELEC  =    -89994.8409  EHBOND  =         0.  RESTRAINT  =        14.3364
139c139
<  EKCMT  =      6170.1697  VIRIAL  =      8707.4469  VOLUME     =    231274.5585
>  EAMBER (non-restraint)  =    -72067.2363
140c140
<                                                     Density    =         1.0119
>  EKCMT  =      6170.1697  VIRIAL  =      8707.4502  VOLUME     =    231274.5585
141c141
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
142c142
<  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =   306.01  PRESS =  -538.7
>  ------------------------------------------------------------------------------
143c143
<  Etot   =    -57721.7193  EKtot   =     14332.7617  EPtot      =    -72054.4810
>  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =   306.01  PRESS =  -538.7
144c144
<  BOND   =       462.4903  ANGLE   =      1246.6627  DIHED      =       968.9795
>  Etot   =    -57721.7018  EKtot   =     14332.7578  EPtot      =    -72054.4596
145c145
<  1-4 NB =       548.8084  1-4 EEL =      6642.2161  VDWAALS    =      8099.2866
>  BOND   =       462.4902  ANGLE   =      1246.6615  DIHED      =       968.9795
146c146
<  EELEC  =    -90063.7222  EHBOND  =         0.  RESTRAINT  =        40.7976
>  1-4 NB =       548.8084  1-4 EEL =      6642.2159  VDWAALS    =      8099.2875
147c147
<  EAMBER (non-restraint)  =    -72095.2786
>  EELEC  =    -90063.7220  EHBOND  =         0.  RESTRAINT  =        40.8196
148c148
<  EKCMT  =      6182.3188  VIRIAL  =      8872.2770  VOLUME     =    231273.5082
>  EAMBER (non-restraint)  =    -72095.2791
149c149
<                                                     Density    =         1.0119
>  EKCMT  =      6182.3184  VIRIAL  =      8872.2801  VOLUME     =    231273.5082
150c150
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
151c151
<  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =   303.78  PRESS =  -541.3
>  ------------------------------------------------------------------------------
152c152
<  Etot   =    -57713.5077  EKtot   =     14228.3770  EPtot      =    -71941.8847
>  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =   303.78  PRESS =  -541.3
153c153
<  BOND   =       507.8186  ANGLE   =      1306.9931  DIHED      =       975.7545
>  Etot   =    -57713.4762  EKtot   =     14228.3799  EPtot      =    -71941.8561
154c154
<  1-4 NB =       550.3625  1-4 EEL =      6628.4948  VDWAALS    =      8101.3529
>  BOND   =       507.8183  ANGLE   =      1306.9905  DIHED      =       975.7546
155c155
<  EELEC  =    -90068.8646  EHBOND  =         0.  RESTRAINT  =        56.2035
>  1-4 NB =       550.3626  1-4 EEL =      6628.4939  VDWAALS    =      8101.3541
156c156
<  EAMBER (non-restraint)  =    -71998.0882
>  EELEC  =    -90068.8636  EHBOND  =         0.  RESTRAINT  =        56.2336
157c157
<  EKCMT  =      6192.4006  VIRIAL  =      8895.1925  VOLUME     =    231272.3948
>  EAMBER (non-restraint)  =    -71998.0896
158c158
<                                                     Density    =         1.0119
>  EKCMT  =      6192.3994  VIRIAL  =      8895.1973  VOLUME     =    231272.3948
159c159
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
160c160
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   301.64  PRESS =  -518.9
>  ------------------------------------------------------------------------------
161c161
<  Etot   =    -57710.9509  EKtot   =     14128.1045  EPtot      =    -71839.0554
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   301.64  PRESS =  -518.9
162c162
<  BOND   =       521.2709  ANGLE   =      1337.1133  DIHED      =       981.4975
>  Etot   =    -57710.9119  EKtot   =     14128.1152  EPtot      =    -71839.0271
163c163
<  1-4 NB =       549.0097  1-4 EEL =      6616.1351  VDWAALS    =      8106.6637
>  BOND   =       521.2706  ANGLE   =      1337.1158  DIHED      =       981.4982
164c164
<  EELEC  =    -90013.8557  EHBOND  =         0.  RESTRAINT  =        63.1101
>  1-4 NB =       549.0102  1-4 EEL =      6616.1331  VDWAALS    =      8106.6654
165c165
<  EAMBER (non-restraint)  =    -71902.1655
>  EELEC  =    -90013.8585  EHBOND  =         0.  RESTRAINT  =        63.1381
166c166
<  EKCMT  =      6199.0789  VIRIAL  =      8790.0822  VOLUME     =    231271.2762
>  EAMBER (non-restraint)  =    -71902.1653
167c167
<                                                     Density    =         1.0119
>  EKCMT  =      6199.0767  VIRIAL  =      8790.0986  VOLUME     =    231271.2762
168c168
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
169c169
<  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   300.54  PRESS =  -480.4
>  ------------------------------------------------------------------------------
170c170
<  Etot   =    -57713.8295  EKtot   =     14076.3428  EPtot      =    -71790.1723
>  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   300.54  PRESS =  -480.4
171c171
<  BOND   =       497.9348  ANGLE   =      1310.0498  DIHED      =       983.7957
>  Etot   =    -57713.7783  EKtot   =     14076.3516  EPtot      =    -71790.1298
172c172
<  1-4 NB =       544.5487  1-4 EEL =      6605.9795  VDWAALS    =      8115.1349
>  BOND   =       497.9351  ANGLE   =      1310.0660  DIHED      =       983.7974
173c173
<  EELEC  =    -89921.5694  EHBOND  =         0.  RESTRAINT  =        73.9536
>  1-4 NB =       544.5500  1-4 EEL =      6605.9764  VDWAALS    =      8115.1376
174c174
<  EAMBER (non-restraint)  =    -71864.1259
>  EELEC  =    -89921.5696  EHBOND  =         0.  RESTRAINT  =        73.9773
175c175
<  EKCMT  =      6201.6196  VIRIAL  =      8600.4416  VOLUME     =    231270.2037
>  EAMBER (non-restraint)  =    -71864.1071
176c176
<                                                     Density    =         1.0119
>  EKCMT  =      6201.6164  VIRIAL  =      8600.4646  VOLUME     =    231270.2037
177c177
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
178c178
<  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   299.76  PRESS =  -436.1
>  ------------------------------------------------------------------------------
179c179
<  Etot   =    -57716.6616  EKtot   =     14039.9609  EPtot      =    -71756.6225
>  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   299.76  PRESS =  -436.2
180c180
<  BOND   =       476.8681  ANGLE   =      1260.9593  DIHED      =       982.3242
>  Etot   =    -57716.6075  EKtot   =     14039.9590  EPtot      =    -71756.5664
181c181
<  1-4 NB =       538.8927  1-4 EEL =      6598.2875  VDWAALS    =      8127.3256
>  BOND   =       476.8696  ANGLE   =      1260.9886  DIHED      =       982.3272
182c182
<  EELEC  =    -89824.6178  EHBOND  =         0.  RESTRAINT  =        83.3379
>  1-4 NB =       538.8948  1-4 EEL =      6598.2834  VDWAALS    =      8127.3290
183c183
<  EAMBER (non-restraint)  =    -71839.9604
>  EELEC  =    -89824.6187  EHBOND  =         0.  RESTRAINT  =        83.3596
184c184
<  EKCMT  =      6199.9819  VIRIAL  =      8377.8490  VOLUME     =    231269.2106
>  EAMBER (non-restraint)  =    -71839.9261
185c185
<                                                     Density    =         1.0119
>  EKCMT  =      6199.9776  VIRIAL  =      8377.8853  VOLUME     =    231269.2106
186c186
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
187c187
<  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   298.47  PRESS =  -394.5
>  ------------------------------------------------------------------------------
188c188
<  Etot   =    -57715.8589  EKtot   =     13979.4297  EPtot      =    -71695.2885
>  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   298.47  PRESS =  -394.5
189c189
<  BOND   =       484.6440  ANGLE   =      1243.3477  DIHED      =       978.4006
>  Etot   =    -57715.8015  EKtot   =     13979.4277  EPtot      =    -71695.2293
190c190
<  1-4 NB =       534.5910  1-4 EEL =      6593.5831  VDWAALS    =      8143.9415
>  BOND   =       484.6470  ANGLE   =      1243.3779  DIHED      =       978.4045
191c191
<  EELEC  =    -89753.6603  EHBOND  =         0.  RESTRAINT  =        79.8639
>  1-4 NB =       534.5928  1-4 EEL =      6593.5786  VDWAALS    =      8143.9453
192c192
<  EAMBER (non-restraint)  =    -71775.1524
>  EELEC  =    -89753.6611  EHBOND  =         0.  RESTRAINT  =        79.8858
193c193
<  EKCMT  =      6194.6931  VIRIAL  =      8164.5019  VOLUME     =    231268.3088
>  EAMBER (non-restraint)  =    -71775.1151
194c194
<                                                     Density    =         1.0119
>  EKCMT  =      6194.6877  VIRIAL  =      8164.5562  VOLUME     =    231268.3088
195c195
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
196c196
<  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   296.86  PRESS =  -360.0
>  ------------------------------------------------------------------------------
197c197
<  Etot   =    -57712.2404  EKtot   =     13904.0156  EPtot      =    -71616.2560
>  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   296.86  PRESS =  -360.1
198c198
<  BOND   =       501.4481  ANGLE   =      1273.8046  DIHED      =       974.5661
>  Etot   =    -57712.1798  EKtot   =     13904.0186  EPtot      =    -71616.1984
199c199
<  1-4 NB =       532.8978  1-4 EEL =      6592.8525  VDWAALS    =      8164.7592
>  BOND   =       501.4527  ANGLE   =      1273.8236  DIHED      =       974.5703
200c200
<  EELEC  =    -89726.6288  EHBOND  =         0.  RESTRAINT  =        70.0445
>  1-4 NB =       532.8987  1-4 EEL =      6592.8483  VDWAALS    =      8164.7632
201c201
<  EAMBER (non-restraint)  =    -71686.3005
>  EELEC  =    -89726.6267  EHBOND  =         0.  RESTRAINT  =        70.0715
202c202
<  EKCMT  =      6186.6145  VIRIAL  =      7984.4487  VOLUME     =    231267.4930
>  EAMBER (non-restraint)  =    -71686.2699
203c203
<                                                     Density    =         1.0119
>  EKCMT  =      6186.6082  VIRIAL  =      7984.5161  VOLUME     =    231267.4929
204c204
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
205c205
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   295.96  PRESS =  -334.5
>  ------------------------------------------------------------------------------
206c206
<  Etot   =    -57710.1956  EKtot   =     13861.9229  EPtot      =    -71572.1184
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   295.96  PRESS =  -334.5
207c207
<  BOND   =       495.5211  ANGLE   =      1318.6677  DIHED      =       973.6374
>  Etot   =    -57710.1298  EKtot   =     13861.9336  EPtot      =    -71572.0634
208c208
<  1-4 NB =       532.8935  1-4 EEL =      6596.6752  VDWAALS    =      8187.5912
>  BOND   =       495.5272  ANGLE   =      1318.6763  DIHED      =       973.6410
209c209
<  EELEC  =    -89744.6731  EHBOND  =         0.  RESTRAINT  =        67.5686
>  1-4 NB =       532.8934  1-4 EEL =      6596.6721  VDWAALS    =      8187.5945
210c210
<  EAMBER (non-restraint)  =    -71639.6870
>  EELEC  =    -89744.6745  EHBOND  =         0.  RESTRAINT  =        67.6065
211c211
<  EKCMT  =      6176.7255  VIRIAL  =      7846.8559  VOLUME     =    231266.7481
>  EAMBER (non-restraint)  =    -71639.6699
212c212
<                                                     Density    =         1.0119
>  EKCMT  =      6176.7186  VIRIAL  =      7846.9403  VOLUME     =    231266.7481
213c213
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
214c214
<  NSTEP =       11   TIME(PS) =     510.072  TEMP(K) =   296.38  PRESS =  -317.0
>  ------------------------------------------------------------------------------
215c215
<  Etot   =    -57712.3182  EKtot   =     13881.6650  EPtot      =    -71593.9833
>  NSTEP =       11   TIME(PS) =     510.072  TEMP(K) =   296.38  PRESS =  -317.1
216c216
<  BOND   =       472.8305  ANGLE   =      1333.3537  DIHED      =       976.5541
>  Etot   =    -57712.2421  EKtot   =     13881.6846  EPtot      =    -71593.9267
217c217
<  1-4 NB =       532.7156  1-4 EEL =      6604.3630  VDWAALS    =      8207.3615
>  BOND   =       472.8373  ANGLE   =      1333.3573  DIHED      =       976.5566
218c218
<  EELEC  =    -89792.0863  EHBOND  =         0.  RESTRAINT  =        70.9247
>  1-4 NB =       532.7150  1-4 EEL =      6604.3615  VDWAALS    =      8207.3654
219c219
<  EAMBER (non-restraint)  =    -71664.9079
>  EELEC  =    -89792.0890  EHBOND  =         0.  RESTRAINT  =        70.9694
220c220
<  EKCMT  =      6166.0063  VIRIAL  =      7749.0384  VOLUME     =    231266.0561
>  EAMBER (non-restraint)  =    -71664.8960
221c221
<                                                     Density    =         1.0119
>  EKCMT  =      6165.9994  VIRIAL  =      7749.1687  VOLUME     =    231266.0560
222c222
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
223c223
<  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   297.47  PRESS =  -306.8
>  ------------------------------------------------------------------------------
224c224
<  Etot   =    -57716.6349  EKtot   =     13932.7705  EPtot      =    -71649.4054
>  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   297.47  PRESS =  -306.8
225c225
<  BOND   =       468.0990  ANGLE   =      1310.0526  DIHED      =       981.4343
>  Etot   =    -57716.5541  EKtot   =     13932.8066  EPtot      =    -71649.3608
226c226
<  1-4 NB =       531.4376  1-4 EEL =      6614.1952  VDWAALS    =      8220.8916
>  BOND   =       468.1055  ANGLE   =      1310.0509  DIHED      =       981.4353
227c227
<  EELEC  =    -89846.8312  EHBOND  =         0.  RESTRAINT  =        71.3155
>  1-4 NB =       531.4371  1-4 EEL =      6614.1953  VDWAALS    =      8220.8904
228c228
<  EAMBER (non-restraint)  =    -71720.7209
>  EELEC  =    -89846.8307  EHBOND  =         0.  RESTRAINT  =        71.3553
229c229
<  EKCMT  =      6155.3561  VIRIAL  =      7687.1893  VOLUME     =    231265.4000
>  EAMBER (non-restraint)  =    -71720.7161
230c230
<                                                     Density    =         1.0119
>  EKCMT  =      6155.3497  VIRIAL  =      7687.3637  VOLUME     =    231265.3999
231c231
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
232c232
<  NSTEP =       13   TIME(PS) =     510.076  TEMP(K) =   298.10  PRESS =  -297.5
>  ------------------------------------------------------------------------------
233c233
<  Etot   =    -57717.2064  EKtot   =     13962.0791  EPtot      =    -71679.2855
>  NSTEP =       13   TIME(PS) =     510.076  TEMP(K) =   298.10  PRESS =  -297.6
234c234
<  BOND   =       491.9898  ANGLE   =      1277.4287  DIHED      =       985.7395
>  Etot   =    -57717.1143  EKtot   =     13962.1309  EPtot      =    -71679.2452
235c235
<  1-4 NB =       529.8754  1-4 EEL =      6624.3020  VDWAALS    =      8230.0673
>  BOND   =       491.9963  ANGLE   =      1277.4228  DIHED      =       985.7394
236c236
<  EELEC  =    -89888.5436  EHBOND  =         0.  RESTRAINT  =        69.8555
>  1-4 NB =       529.8759  1-4 EEL =      6624.3034  VDWAALS    =      8230.0709
237c237
<  EAMBER (non-restraint)  =    -71749.1410
>  EELEC  =    -89888.5438  EHBOND  =         0.  RESTRAINT  =        69.8899
238c238
<  EKCMT  =      6145.5450  VIRIAL  =      7631.2662  VOLUME     =    231264.7651
>  EAMBER (non-restraint)  =    -71749.1351
239c239
<                                                     Density    =         1.0119
>  EKCMT  =      6145.5393  VIRIAL  =      7631.4974  VOLUME     =    231264.7649
240c240
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
241c241
<  NSTEP =       14   TIME(PS) =     510.078  TEMP(K) =   298.04  PRESS =  -285.7
>  ------------------------------------------------------------------------------
242c242
<  Etot   =    -57714.8383  EKtot   =     13959.1328  EPtot      =    -71673.9711
>  NSTEP =       14   TIME(PS) =     510.078  TEMP(K) =   298.04  PRESS =  -285.8
243c243
<  BOND   =       513.4018  ANGLE   =      1260.3160  DIHED      =       988.7295
>  Etot   =    -57714.7471  EKtot   =     13959.1797  EPtot      =    -71673.9268
244c244
<  1-4 NB =       529.2608  1-4 EEL =      6633.0677  VDWAALS    =      8238.0509
>  BOND   =       513.4092  ANGLE   =      1260.3100  DIHED      =       988.7289
245c245
<  EELEC  =    -89907.5263  EHBOND  =         0.  RESTRAINT  =        70.7285
>  1-4 NB =       529.2625  1-4 EEL =      6633.0699  VDWAALS    =      8238.0506
246c246
<  EAMBER (non-restraint)  =    -71744.6996
>  EELEC  =    -89907.5259  EHBOND  =         0.  RESTRAINT  =        70.7680
247c247
<  EKCMT  =      6137.2096  VIRIAL  =      7563.8427  VOLUME     =    231264.1493
>  EAMBER (non-restraint)  =    -71744.6948
248c248
<                                                     Density    =         1.0119
>  EKCMT  =      6137.2046  VIRIAL  =      7564.1532  VOLUME     =    231264.1489
249c249
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
250c250
<  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   297.91  PRESS =  -270.4
>  ------------------------------------------------------------------------------
251c251
<  Etot   =    -57714.1576  EKtot   =     13953.4316  EPtot      =    -71667.5892
>  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   297.91  PRESS =  -270.5
252c252
<  BOND   =       502.5665  ANGLE   =      1256.6749  DIHED      =       991.4457
>  Etot   =    -57714.0642  EKtot   =     13953.4775  EPtot      =    -71667.5418
253c253
<  1-4 NB =       529.1836  1-4 EEL =      6638.9785  VDWAALS    =      8246.5114
>  BOND   =       502.5743  ANGLE   =      1256.6660  DIHED      =       991.4451
254c254
<  EELEC  =    -89903.3128  EHBOND  =         0.  RESTRAINT  =        70.3630
>  1-4 NB =       529.1865  1-4 EEL =      6638.9812  VDWAALS    =      8246.5117
255c255
<  EAMBER (non-restraint)  =    -71737.9522
>  EELEC  =    -89903.3143  EHBOND  =         0.  RESTRAINT  =        70.4078
256c256
<  EKCMT  =      6130.8230  VIRIAL  =      7480.9259  VOLUME     =    231263.5578
>  EAMBER (non-restraint)  =    -71737.9496
257c257
<                                                     Density    =         1.0119
>  EKCMT  =      6130.8183  VIRIAL  =      7481.2964  VOLUME     =    231263.5573
258c258
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
259c259
<  NSTEP =       16   TIME(PS) =     510.082  TEMP(K) =   297.91  PRESS =  -253.3
>  ------------------------------------------------------------------------------
260c260
<  Etot   =    -57716.3757  EKtot   =     13953.2500  EPtot      =    -71669.6257
>  NSTEP =       16   TIME(PS) =     510.082  TEMP(K) =   297.91  PRESS =  -253.4
261c261
<  BOND   =       473.0884  ANGLE   =      1253.1603  DIHED      =       995.2036
>  Etot   =    -57716.2868  EKtot   =     13953.3115  EPtot      =    -71669.5983
262c262
<  1-4 NB =       528.4621  1-4 EEL =      6640.8461  VDWAALS    =      8253.9076
>  BOND   =       473.0952  ANGLE   =      1253.1442  DIHED      =       995.2033
263c263
<  EELEC  =    -89881.4438  EHBOND  =         0.  RESTRAINT  =        67.1500
>  1-4 NB =       528.4653  1-4 EEL =      6640.8490  VDWAALS    =      8253.9024
264c264
<  EAMBER (non-restraint)  =    -71736.7757
>  EELEC  =    -89881.4458  EHBOND  =         0.  RESTRAINT  =        67.1880
265c265
<  EKCMT  =      6126.6061  VIRIAL  =      7391.1974  VOLUME     =    231262.9980
>  EAMBER (non-restraint)  =    -71736.7863
266c266
<                                                     Density    =         1.0119
>  EKCMT  =      6126.6019  VIRIAL  =      7391.6965  VOLUME     =    231262.9973
267c267
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
268c268
<  NSTEP =       17   TIME(PS) =     510.084  TEMP(K) =   297.48  PRESS =  -239.7
>  ------------------------------------------------------------------------------
269c269
<  Etot   =    -57716.7144  EKtot   =     13933.1279  EPtot      =    -71649.8423
>  NSTEP =       17   TIME(PS) =     510.084  TEMP(K) =   297.48  PRESS =  -239.8
270c270
<  BOND   =       463.4773  ANGLE   =      1246.1881  DIHED      =      1000.0427
>  Etot   =    -57716.6209  EKtot   =     13933.2041  EPtot      =    -71649.8250
271c271
<  1-4 NB =       526.5700  1-4 EEL =      6638.6417  VDWAALS    =      8258.7464
>  BOND   =       463.4827  ANGLE   =      1246.1726  DIHED      =      1000.0426
272c272
<  EELEC  =    -89852.0735  EHBOND  =         0.  RESTRAINT  =        68.5648
>  1-4 NB =       526.5734  1-4 EEL =      6638.6452  VDWAALS    =      8258.7443
273c273
<  EAMBER (non-restraint)  =    -71718.4071
>  EELEC  =    -89852.0791  EHBOND  =         0.  RESTRAINT  =        68.5933
274c274
<  EKCMT  =      6124.4206  VIRIAL  =      7321.2637  VOLUME     =    231262.4735
>  EAMBER (non-restraint)  =    -71718.4183
275c275
<                                                     Density    =         1.0119
>  EKCMT  =      6124.4174  VIRIAL  =      7321.8644  VOLUME     =    231262.4726
276c276
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
277c277
<  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   296.61  PRESS =  -234.3
>  ------------------------------------------------------------------------------
278c278
<  Etot   =    -57713.3043  EKtot   =     13892.5029  EPtot      =    -71605.8073
>  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   296.61  PRESS =  -234.4
279c279
<  BOND   =       483.8007  ANGLE   =      1238.0130  DIHED      =      1004.3229
>  Etot   =    -57713.2038  EKtot   =     13892.5684  EPtot      =    -71605.7722
280c280
<  1-4 NB =       523.6485  1-4 EEL =      6634.0202  VDWAALS    =      8260.3939
>  BOND   =       483.8056  ANGLE   =      1238.0115  DIHED      =      1004.3233
281c281
<  EELEC  =    -89825.9470  EHBOND  =         0.  RESTRAINT  =        75.9404
>  1-4 NB =       523.6522  1-4 EEL =      6634.0245  VDWAALS    =      8260.3896
282c282
<  EAMBER (non-restraint)  =    -71681.7477
>  EELEC  =    -89825.9485  EHBOND  =         0.  RESTRAINT  =        75.9695
283c283
<  EKCMT  =      6123.7565  VIRIAL  =      7293.5826  VOLUME     =    231261.9770
>  EAMBER (non-restraint)  =    -71681.7417
284c284
<                                                     Density    =         1.0120
>  EKCMT  =      6123.7546  VIRIAL  =      7294.3209  VOLUME     =    231261.9759
285c285
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0120
286c286
<  NSTEP =       19   TIME(PS) =     510.088  TEMP(K) =   296.22  PRESS =  -240.7
>  ------------------------------------------------------------------------------
287c287
<  Etot   =    -57711.6108  EKtot   =     13873.9473  EPtot      =    -71585.5580
>  NSTEP =       19   TIME(PS) =     510.088  TEMP(K) =   296.22  PRESS =  -240.9
288c288
<  BOND   =       502.4812  ANGLE   =      1229.3209  DIHED      =      1006.1632
>  Etot   =    -57711.5113  EKtot   =     13874.0000  EPtot      =    -71585.5113
289c289
<  1-4 NB =       520.7013  1-4 EEL =      6629.7166  VDWAALS    =      8260.8095
>  BOND   =       502.4862  ANGLE   =      1229.3307  DIHED      =      1006.1649
290c290
<  EELEC  =    -89812.4256  EHBOND  =         0.  RESTRAINT  =        77.6749
>  1-4 NB =       520.7057  1-4 EEL =      6629.7223  VDWAALS    =      8260.7976
291c291
<  EAMBER (non-restraint)  =    -71663.2329
>  EELEC  =    -89812.4282  EHBOND  =         0.  RESTRAINT  =        77.7094
292c292
<  EKCMT  =      6123.8042  VIRIAL  =      7325.8778  VOLUME     =    231261.4916
>  EAMBER (non-restraint)  =    -71663.2206
293c293
<                                                     Density    =         1.0120
>  EKCMT  =      6123.8039  VIRIAL  =      7326.6884  VOLUME     =    231261.4902
294c294
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0120
295c295
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   296.71  PRESS =  -260.0
>  ------------------------------------------------------------------------------
296c296
<  Etot   =    -57714.6211  EKtot   =     13897.0605  EPtot      =    -71611.6817
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   296.71  PRESS =  -260.2
297c297
<  BOND   =       491.6629  ANGLE   =      1228.3495  DIHED      =      1004.8917
>  Etot   =    -57714.5157  EKtot   =     13897.1123  EPtot      =    -71611.6280
298c298
<  1-4 NB =       518.9910  1-4 EEL =      6628.1235  VDWAALS    =      8262.4167
>  BOND   =       491.6677  ANGLE   =      1228.3544  DIHED      =      1004.8954
299c299
<  EELEC  =    -89814.9378  EHBOND  =         0.  RESTRAINT  =        68.8208
>  1-4 NB =       518.9961  1-4 EEL =      6628.1308  VDWAALS    =      8262.4074
300c300
<  EAMBER (non-restraint)  =    -71680.5025
>  EELEC  =    -89814.9369  EHBOND  =         0.  RESTRAINT  =        68.8572
301c301
<  EKCMT  =      6123.6037  VIRIAL  =      7421.8914  VOLUME     =    231260.9929
>  EAMBER (non-restraint)  =    -71680.4852
302c302
<                                                     Density    =         1.0120
>  EKCMT  =      6123.6046  VIRIAL  =      7422.7865  VOLUME     =    231260.9912
303c303
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0120
304c304
<       A V E R A G E S   O V E R      20 S T E P S
>  ------------------------------------------------------------------------------
305c305
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   299.18  PRESS =  -363.7
>       A V E R A G E S   O V E R      20 S T E P S
306c306
<  Etot   =    -57715.4550  EKtot   =     14012.9377  EPtot      =    -71728.3928
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   299.19  PRESS =  -363.7
307c307
<  BOND   =       484.8498  ANGLE   =      1271.6207  DIHED      =       984.3603
>  Etot   =    -57715.3896  EKtot   =     14012.9645  EPtot      =    -71728.3541
308c308
<  1-4 NB =       534.7690  1-4 EEL =      6624.1201  VDWAALS    =      8184.8173
>  BOND   =       484.8537  ANGLE   =      1271.6239  DIHED      =       984.3615
309c309
<  EELEC  =    -89875.9574  EHBOND  =         0.  RESTRAINT  =        63.0273
>  1-4 NB =       534.7705  1-4 EEL =      6624.1204  VDWAALS    =      8184.8171
310c310
<  EAMBER (non-restraint)  =    -71791.4201
>  EELEC  =    -89875.9581  EHBOND  =         0.  RESTRAINT  =        63.0568
311c311
<  EKCMT  =      6160.9152  VIRIAL  =      7976.8708  VOLUME     =    231267.1532
>  EAMBER (non-restraint)  =    -71791.4109
312c312
<                                                     Density    =         1.0119
>  EKCMT  =      6160.9119  VIRIAL  =      7977.1236  VOLUME     =    231267.1528
313c313
<  ------------------------------------------------------------------------------
>                                                     Density    =         1.0119
314c314
<       R M S  F L U C T U A T I O N S
>  ------------------------------------------------------------------------------
315c315
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =     3.05  PRESS =   107.5
>       R M S  F L U C T U A T I O N S
316c316
<  Etot   =         3.8005  EKtot   =       142.7115  EPtot      =       145.2860
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =     3.05  PRESS =   107.4
317c317
<  BOND   =        21.5042  ANGLE   =        34.9520  DIHED      =        12.2193
>  Etot   =         3.8165  EKtot   =       142.6956  EPtot      =       145.2970
318c318
<  1-4 NB =         9.5015  1-4 EEL =        20.3341  VDWAALS    =        63.8225
>  BOND   =        21.5048  ANGLE   =        34.9527  DIHED      =        12.2191
319c319
<  EELEC  =        96.3080  EHBOND  =         0.  RESTRAINT  =        20.6437
>  1-4 NB =         9.5003  1-4 EEL =        20.3361  VDWAALS    =        63.8199
320c320
<  EAMBER (non-restraint)  =       124.6423
>  EELEC  =        96.3078  EHBOND  =         0.  RESTRAINT  =        20.6518
321c321
<  EKCMT  =        28.8590  VIRIAL  =       560.9192  VOLUME     =         4.4295
>  EAMBER (non-restraint)  =       124.6452
322c322
<                                                     Density    =         0.
>  EKCMT  =        28.8586  VIRIAL  =       560.6844  VOLUME     =         4.4299
323c323
<  ------------------------------------------------------------------------------
>                                                     Density    =         0.
324c324
< --------------------------------------------------------------------------------
>  ------------------------------------------------------------------------------
325c325
<    5.  TIMINGS
> --------------------------------------------------------------------------------
326c326
< --------------------------------------------------------------------------------
>    5.  TIMINGS
327c327
<           -------------------------------------------------------
> --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntb2_ntt3.dif
/u3/amber11intel-test/amber11intel_bugfix/test/cuda/dhfr
102c102
<  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =    11.89  PRESS = -1817.0
>  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =    11.97  PRESS = -1817.1
103c103
<  Etot   =    -71812.5234  EKtot   =       556.9728  EPtot      =    -72369.4962
>  Etot   =    -71812.0127  EKtot   =       560.6252  EPtot      =    -72372.6379
104c104
<  BOND   =       381.7810  ANGLE   =      1126.7426  DIHED      =       955.2888
>  BOND   =       380.9049  ANGLE   =      1126.5904  DIHED      =       955.0988
107c107
<  EKCMT  =        31.1379  VIRIAL  =      9104.4578  VOLUME     =    231272.0173
>  EKCMT  =        30.9636  VIRIAL  =      9104.6674  VOLUME     =    231272.0173
110c110
<  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =    38.37  PRESS = -2183.8
>  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =    38.54  PRESS = -2184.8
111c111
<  Etot   =    -71799.6185  EKtot   =      1797.3143  EPtot      =    -73596.9328
>  Etot   =    -71798.8059  EKtot   =      1805.1473  EPtot      =    -73603.9532
112c112
<  BOND   =       248.9764  ANGLE   =       821.1800  DIHED      =       922.4577
>  BOND   =       247.6661  ANGLE   =       822.2249  DIHED      =       921.7843
115c115
<  EKCMT  =       107.1068  VIRIAL  =     11011.4343  VOLUME     =    231268.2668
>  EKCMT  =       106.5026  VIRIAL  =     11015.8308  VOLUME     =    231268.2667
118c118
<  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =    67.71  PRESS = -2718.7
>  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =    67.85  PRESS = -2720.6
119c119
<  Etot   =    -71773.2192  EKtot   =      3171.1572  EPtot      =    -74944.3764
>  Etot   =    -71775.1984  EKtot   =      3178.0254  EPtot      =    -74953.2238
120c120
<  BOND   =       193.0757  ANGLE   =       641.5431  DIHED      =       882.8106
>  BOND   =       191.1584  ANGLE   =       643.1548  DIHED      =       881.6927
123c123
<  EKCMT  =       227.3882  VIRIAL  =     13802.6334  VOLUME     =    231263.7598
>  EKCMT  =       228.2069  VIRIAL  =     13812.9448  VOLUME     =    231263.7576
126c126
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =    91.84  PRESS = -3330.6
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =    92.04  PRESS = -3331.1
127c127
<  Etot   =    -71732.2677  EKtot   =      4301.3174  EPtot      =    -76033.5851
>  Etot   =    -71729.9563  EKtot   =      4310.8921  EPtot      =    -76040.8484
128c128
<  BOND   =       241.6130  ANGLE   =       705.9806  DIHED      =       849.7652
>  BOND   =       240.1171  ANGLE   =       707.8559  DIHED      =       848.4852
131c131
<  EKCMT  =       385.8937  VIRIAL  =     17016.3242  VOLUME     =    231258.1494
>  EKCMT  =       386.4568  VIRIAL  =     17019.0411  VOLUME     =    231258.1433
134c134
<  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   110.58  PRESS = -3920.2
>  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   111.06  PRESS = -3917.5
135c135
<  Etot   =    -71695.1086  EKtot   =      5179.4541  EPtot      =    -76874.5627
>  Etot   =    -71676.6968  EKtot   =      5201.8521  EPtot      =    -76878.5489
136c136
<  BOND   =       301.7158  ANGLE   =       875.6827  DIHED      =       830.9419
>  BOND   =       299.6930  ANGLE   =       879.6185  DIHED      =       829.9035
142c142
<  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   126.56  PRESS = -4411.6
>  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   127.21  PRESS = -4406.1
143c143
<  Etot   =    -71666.2134  EKtot   =      5927.9170  EPtot      =    -77594.1304
>  Etot   =    -71638.6579  EKtot   =      5958.1533  EPtot      =    -77596.8112
144c144
<  BOND   =       300.1000  ANGLE   =       944.7548  DIHED      =       827.0365
>  BOND   =       297.6581  ANGLE   =       948.5426  DIHED      =       826.5636
145c145
<  1-4 NB =       512.7918  1-4 EEL =      6635.1569  VDWAALS    =      7365.8946
>  1-4 NB =       513.0316  1-4 EEL =      6631.3432  VDWAALS    =      7356.7563
147c147
<  EKCMT  =       769.4112  VIRIAL  =     22795.9372  VOLUME     =    231243.1884
>  EKCMT  =       770.0539  VIRIAL  =     22768.7970  VOLUME     =    231243.1870
150c150
<  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   138.83  PRESS = -4765.9
>  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   139.43  PRESS = -4760.0
151c151
<  Etot   =    -71646.6171  EKtot   =      6502.4653  EPtot      =    -78149.0824
>  Etot   =    -71619.4640  EKtot   =      6530.2905  EPtot      =    -78149.7545
152c152
<  BOND   =       273.4401  ANGLE   =       861.0519  DIHED      =       834.2588
>  BOND   =       270.9044  ANGLE   =       862.0642  DIHED      =       834.5912
153c153
<  1-4 NB =       508.6550  1-4 EEL =      6630.1813  VDWAALS    =      7173.4260
>  1-4 NB =       508.9159  1-4 EEL =      6625.9184  VDWAALS    =      7163.4589
155c155
<  EKCMT  =       979.7746  VIRIAL  =     24774.2440  VOLUME     =    231234.0865
>  EKCMT  =       975.6470  VIRIAL  =     24740.6738  VOLUME     =    231234.0966
158c158
<  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   144.37  PRESS = -4983.0
>  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   144.72  PRESS = -4979.3
159c159
<  Etot   =    -71618.7724  EKtot   =      6761.8135  EPtot      =    -78380.5858
>  Etot   =    -71594.6895  EKtot   =      6778.4800  EPtot      =    -78373.1695
160c160
<  BOND   =       289.0023  ANGLE   =       746.3037  DIHED      =       847.6074
>  BOND   =       286.5393  ANGLE   =       747.9104  DIHED      =       848.2859
161c161
<  1-4 NB =       502.9454  1-4 EEL =      6626.7707  VDWAALS    =      6982.5512
>  1-4 NB =       503.4700  1-4 EEL =      6623.1278  VDWAALS    =      6971.6753
163c163
<  EKCMT  =      1186.8968  VIRIAL  =     26064.3604  VOLUME     =    231224.2543
>  EKCMT  =      1181.2548  VIRIAL  =     26040.1416  VOLUME     =    231224.2764
166c166
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   142.85  PRESS = -5093.9
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   143.05  PRESS = -5095.7
167c167
<  Etot   =    -71576.3853  EKtot   =      6690.4590  EPtot      =    -78266.8443
>  Etot   =    -71553.5597  EKtot   =      6700.2285  EPtot      =    -78253.7882
168c168
<  BOND   =       334.6392  ANGLE   =       732.4827  DIHED      =       862.7067
>  BOND   =       332.8896  ANGLE   =       731.8188  DIHED      =       862.5349
169c169
<  1-4 NB =       498.7473  1-4 EEL =      6626.4196  VDWAALS    =      6800.1899
>  1-4 NB =       499.8579  1-4 EEL =      6624.5300  VDWAALS    =      6789.2393
171c171
<  EKCMT  =      1390.3180  VIRIAL  =     26819.9078  VOLUME     =    231213.9746
>  EKCMT  =      1383.9017  VIRIAL  =     26822.4563  VOLUME     =    231214.0044
174c174
<  NSTEP =       11   TIME(PS) =     510.072  TEMP(K) =   138.39  PRESS = -5146.0
>  NSTEP =       11   TIME(PS) =     510.072  TEMP(K) =   138.54  PRESS = -5151.7
175c175
<  Etot   =    -71532.8758  EKtot   =      6481.5752  EPtot      =    -78014.4510
>  Etot   =    -71505.5493  EKtot   =      6488.7764  EPtot      =    -77994.3257
176c176
<  BOND   =       335.8587  ANGLE   =       811.2543  DIHED      =       875.1634
>  BOND   =       337.1639  ANGLE   =       809.1436  DIHED      =       873.5644
177c177
<  1-4 NB =       496.8267  1-4 EEL =      6630.7625  VDWAALS    =      6632.3662
>  1-4 NB =       498.3822  1-4 EEL =      6630.4669  VDWAALS    =      6621.5791
179c179
<  EKCMT  =      1585.5155  VIRIAL  =     27274.1829  VOLUME     =    231203.4668
>  EKCMT  =      1579.4044  VIRIAL  =     27296.6142  VOLUME     =    231203.4929
182c182
<  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   135.73  PRESS = -5178.3
>  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   135.76  PRESS = -5189.6
184c184
<  BOND   =       276.5530  ANGLE   =       874.9560  DIHED      =       882.0295
>  BOND   =       279.9920  ANGLE   =       874.5644  DIHED      =       879.2812
185c185
<  1-4 NB =       496.2250  1-4 EEL =      6638.2160  VDWAALS    =      6480.9959
>  1-4 NB =       498.0429  1-4 EEL =      6640.1975  VDWAALS    =      6469.3144
187c187
<  EKCMT  =      1771.1212  VIRIAL  =     27619.9612  VOLUME     =    231192.8519
>  EKCMT  =      1769.9915  VIRIAL  =     27675.1658  VOLUME     =    231192.8663
190c190
<  NSTEP =       13   TIME(PS) =     510.076  TEMP(K) =   136.10  PRESS = -5215.0
>  NSTEP =       13   TIME(PS) =     510.076  TEMP(K) =   135.99  PRESS = -5233.7
192c192
<  BOND   =       223.9727  ANGLE   =       857.1807  DIHED      =       882.3434
>  BOND   =       227.6374  ANGLE   =       860.0956  DIHED      =       879.0137
193c193
<  1-4 NB =       496.0074  1-4 EEL =      6646.3167  VDWAALS    =      6347.9109
>  1-4 NB =       497.7578  1-4 EEL =      6651.5813  VDWAALS    =      6334.7683
195c195
<  EKCMT  =      1952.3800  VIRIAL  =     27983.1945  VOLUME     =    231182.1709
>  EKCMT  =      1947.0727  VIRIAL  =     28071.0785  VOLUME     =    231182.1620
198c198
<  NSTEP =       14   TIME(PS) =     510.078  TEMP(K) =   137.84  PRESS = -5264.7
>  NSTEP =       14   TIME(PS) =     510.078  TEMP(K) =   137.77  PRESS = -5287.0
200c200
<  BOND   =       237.5460  ANGLE   =       790.9801  DIHED      =       877.1575
>  BOND   =       240.8910  ANGLE   =       796.7632  DIHED      =       873.6924
201c201
<  1-4 NB =       496.4461  1-4 EEL =      6653.3385  VDWAALS    =      6236.0064
>  1-4 NB =       497.7399  1-4 EEL =      6662.0607  VDWAALS    =      6220.8762
203c203
<  EKCMT  =      2117.0880  VIRIAL  =     28394.4555  VOLUME     =    231171.4148
>  EKCMT  =      2115.7567  VIRIAL  =     28504.5268  VOLUME     =    231171.3673
206c206
<  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   139.19  PRESS = -5320.3
>  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   139.36  PRESS = -5340.1
207c207
<  Etot   =    -71421.7901  EKtot   =      6519.4482  EPtot      =    -77941.2384
>  Etot   =    -71393.2928  EKtot   =      6527.1338  EPtot      =    -77920.4266
208c208
<  BOND   =       290.1159  ANGLE   =       754.9383  DIHED      =       869.2175
>  BOND   =       293.6527  ANGLE   =       759.2804  DIHED      =       866.0642
209c209
<  1-4 NB =       498.1088  1-4 EEL =      6658.4233  VDWAALS    =      6148.8467
>  1-4 NB =       498.8232  1-4 EEL =      6669.8748  VDWAALS    =      6133.0946
211c211
<  EKCMT  =      2267.5079  VIRIAL  =     28821.2102  VOLUME     =    231160.5567
>  EKCMT  =      2265.1258  VIRIAL  =     28917.6475  VOLUME     =    231160.4633
214c214
<  NSTEP =       16   TIME(PS) =     510.082  TEMP(K) =   140.15  PRESS = -5367.4
>  NSTEP =       16   TIME(PS) =     510.082  TEMP(K) =   140.63  PRESS = -5379.0
215c215
<  Etot   =    -71396.2263  EKtot   =      6564.1333  EPtot      =    -77960.3596
>  Etot   =    -71361.1917  EKtot   =      6586.5498  EPtot      =    -77947.7415
216c216
<  BOND   =       312.1686  ANGLE   =       780.2163  DIHED      =       861.3059
>  BOND   =       314.9771  ANGLE   =       780.7307  DIHED      =       858.0601
217c217
<  1-4 NB =       500.5501  1-4 EEL =      6661.2722  VDWAALS    =      6089.2598
>  1-4 NB =       500.8749  1-4 EEL =      6673.3062  VDWAALS    =      6073.6499
219c219
<  EKCMT  =      2408.2025  VIRIAL  =     29195.9306  VOLUME     =    231149.5845
>  EKCMT  =      2406.0255  VIRIAL  =     29251.6852  VOLUME     =    231149.4503
222c222
<  NSTEP =       17   TIME(PS) =     510.084  TEMP(K) =   141.25  PRESS = -5395.4
>  NSTEP =       17   TIME(PS) =     510.084  TEMP(K) =   141.92  PRESS = -5396.2
223c223
<  Etot   =    -71367.2509  EKtot   =      6615.8242  EPtot      =    -77983.0751
>  Etot   =    -71329.9990  EKtot   =      6647.3154  EPtot      =    -77977.3144
224c224
<  BOND   =       289.8808  ANGLE   =       830.8041  DIHED      =       854.4636
>  BOND   =       289.8663  ANGLE   =       828.5003  DIHED      =       850.8832
225c225
<  1-4 NB =       503.0406  1-4 EEL =      6661.8738  VDWAALS    =      6056.9770
>  1-4 NB =       503.0880  1-4 EEL =      6672.3161  VDWAALS    =      6042.5682
227c227
<  EKCMT  =      2529.0648  VIRIAL  =     29455.3040  VOLUME     =    231138.5156
>  EKCMT  =      2533.9170  VIRIAL  =     29464.1723  VOLUME     =    231138.3574
230c230
<  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   142.57  PRESS = -5400.0
>  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   143.31  PRESS = -5392.9
231c231
<  Etot   =    -71337.7747  EKtot   =      6677.4282  EPtot      =    -78015.2030
>  Etot   =    -71295.5750  EKtot   =      6712.2988  EPtot      =    -78007.8738
232c232
<  BOND   =       267.7423  ANGLE   =       852.8156  DIHED      =       849.6059
>  BOND   =       265.2803  ANGLE   =       852.4173  DIHED      =       846.1951
233c233
<  1-4 NB =       504.5262  1-4 EEL =      6660.5748  VDWAALS    =      6049.9168
>  1-4 NB =       504.7743  1-4 EEL =      6667.0090  VDWAALS    =      6036.7084
235c235
<  EKCMT  =      2642.7220  VIRIAL  =     29590.5192  VOLUME     =    231127.3895
>  EKCMT  =      2649.5154  VIRIAL  =     29562.0457  VOLUME     =    231127.2297
238c238
<  NSTEP =       19   TIME(PS) =     510.088  TEMP(K) =   143.97  PRESS = -5387.4
>  NSTEP =       19   TIME(PS) =     510.088  TEMP(K) =   144.75  PRESS = -5371.9
239c239
<  Etot   =    -71311.8408  EKtot   =      6742.9580  EPtot      =    -78054.7988
>  Etot   =    -71259.4662  EKtot   =      6779.6104  EPtot      =    -78039.0765
240c240
<  BOND   =       276.4771  ANGLE   =       828.4158  DIHED      =       848.2735
>  BOND   =       273.4698  ANGLE   =       831.6546  DIHED      =       845.3798
241c241
<  1-4 NB =       504.8575  1-4 EEL =      6657.1982  VDWAALS    =      6066.3635
>  1-4 NB =       505.2685  1-4 EEL =      6660.1810  VDWAALS    =      6055.0603
243c243
<  EKCMT  =      2739.9148  VIRIAL  =     29623.3475  VOLUME     =    231116.2545
>  EKCMT  =      2759.1051  VIRIAL  =     29565.4274  VOLUME     =    231116.1092
246c246
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   145.84  PRESS = -5364.7
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   146.38  PRESS = -5342.5
247c247
<  Etot   =    -71284.5832  EKtot   =      6830.5117  EPtot      =    -78115.0949
>  Etot   =    -71232.2645  EKtot   =      6856.2061  EPtot      =    -78088.4705
248c248
<  BOND   =       290.6351  ANGLE   =       787.2864  DIHED      =       852.0372
>  BOND   =       289.2251  ANGLE   =       792.0788  DIHED      =       849.9759
249c249
<  1-4 NB =       504.2294  1-4 EEL =      6652.6895  VDWAALS    =      6106.3506
>  1-4 NB =       504.7681  1-4 EEL =      6653.5907  VDWAALS    =      6096.7131
251c251
<  EKCMT  =      2825.4936  VIRIAL  =     29594.3471  VOLUME     =    231105.1461
>  EKCMT  =      2845.6724  VIRIAL  =     29503.7042  VOLUME     =    231105.0327
255c255
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   113.98  PRESS = -4397.6
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   114.29  PRESS = -4399.2
256c256
<  Etot   =    -71549.7343  EKtot   =      5338.4015  EPtot      =    -76888.1358
>  Etot   =    -71526.1190  EKtot   =      5353.0968  EPtot      =    -76879.2158
257c257
<  BOND   =       290.8731  ANGLE   =       845.0802  DIHED      =       871.6413
>  BOND   =       290.5928  ANGLE   =       846.6021  DIHED      =       869.9702
258c258
<  1-4 NB =       509.1159  1-4 EEL =      6648.8669  VDWAALS    =      6893.5115
>  1-4 NB =       509.6616  1-4 EEL =      6651.1607  VDWAALS    =      6883.9999
264c264
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =    44.72  PRESS =  1271.8
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =    44.84  PRESS =  1272.9
265c265
<  Etot   =       163.0071  EKtot   =      2094.4959  EPtot      =      1987.2664
>  Etot   =       177.3279  EKtot   =      2099.9697  EPtot      =      1979.9542
266c266
<  BOND   =        55.3164  ANGLE   =       138.2300  DIHED      =        36.9634
>  BOND   =        55.2819  ANGLE   =       137.8240  DIHED      =        37.2579
267c267
<  1-4 NB =        13.9345  1-4 EEL =        13.1324  VDWAALS    =       754.5725
>  1-4 NB =        13.5396  1-4 EEL =        16.6783  VDWAALS    =       758.9778
268c268
<  EELEC  =      1282.4281  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =      1273.8713  EHBOND  =         0.  RESTRAINT  =         0.
269c269
<  EKCMT  =       964.2253  VIRIAL  =      7211.8564  VOLUME     =        54.6161
>  EKCMT  =       967.3692  VIRIAL  =      7218.0038  VOLUME     =        54.6697
### Maximum absolute error in matching lines = 1.10e+02 at line 203 field 6
### Maximum relative error in matching lines = 8.79e-02 at line 265 field 3
---------------------------------------
