possible FAILURE:  check irest1_ntt3_igb1_ntc2.out.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/gb_ala3
69c69
<  NSTEP =        1   TIME(PS) =    1050.002  TEMP(K) =   310.23  PRESS =     0.
>  NSTEP =        1   TIME(PS) =    1050.002  TEMP(K) =   308.52  PRESS =     0.
70c70
<  Etot   =        20.3512  EKtot   =        32.0570  EPtot      =       -11.7058
>  Etot   =        20.1743  EKtot   =        31.8801  EPtot      =       -11.7058
75c75
<  NSTEP =        2   TIME(PS) =    1050.004  TEMP(K) =   294.53  PRESS =     0.
>  NSTEP =        2   TIME(PS) =    1050.004  TEMP(K) =   290.06  PRESS =     0.
76c76
<  Etot   =        20.6306  EKtot   =        30.4346  EPtot      =        -9.8040
>  Etot   =        20.1208  EKtot   =        29.9735  EPtot      =        -9.8527
77c77
<  BOND   =         5.2168  ANGLE   =        14.6081  DIHED      =        25.8663
>  BOND   =         5.2675  ANGLE   =        14.5545  DIHED      =        25.8427
78c78
<  1-4 NB =         7.2328  1-4 EEL =       187.2717  VDWAALS    =        -3.1045
>  1-4 NB =         7.2433  1-4 EEL =       187.2356  VDWAALS    =        -3.1159
79c79
<  EELEC  =      -218.7592  EGB     =       -28.1359  RESTRAINT  =         0.
>  EELEC  =      -218.7243  EGB     =       -28.1562  RESTRAINT  =         0.
81c81
<  NSTEP =        3   TIME(PS) =    1050.006  TEMP(K) =   282.89  PRESS =     0.
>  NSTEP =        3   TIME(PS) =    1050.006  TEMP(K) =   276.29  PRESS =     0.
82c82
<  Etot   =        20.7350  EKtot   =        29.2318  EPtot      =        -8.4968
>  Etot   =        19.9203  EKtot   =        28.5505  EPtot      =        -8.6302
83c83
<  BOND   =         7.1442  ANGLE   =        14.0644  DIHED      =        25.9889
>  BOND   =         7.1809  ANGLE   =        13.9807  DIHED      =        25.9121
84c84
<  1-4 NB =         7.2977  1-4 EEL =       186.2574  VDWAALS    =        -3.1893
>  1-4 NB =         7.3341  1-4 EEL =       186.1885  VDWAALS    =        -3.1821
85c85
<  EELEC  =      -217.6198  EGB     =       -28.4402  RESTRAINT  =         0.
>  EELEC  =      -217.5725  EGB     =       -28.4718  RESTRAINT  =         0.
87c87
<  NSTEP =        4   TIME(PS) =    1050.008  TEMP(K) =   291.02  PRESS =     0.
>  NSTEP =        4   TIME(PS) =    1050.008  TEMP(K) =   279.56  PRESS =     0.
88c88
<  Etot   =        20.6702  EKtot   =        30.0719  EPtot      =        -9.4017
>  Etot   =        19.2687  EKtot   =        28.8885  EPtot      =        -9.6198
89c89
<  BOND   =         7.4895  ANGLE   =        13.8505  DIHED      =        25.8627
>  BOND   =         7.4568  ANGLE   =        13.7874  DIHED      =        25.7324
90c90
<  1-4 NB =         7.2068  1-4 EEL =       185.1261  VDWAALS    =        -3.5370
>  1-4 NB =         7.2610  1-4 EEL =       185.0529  VDWAALS    =        -3.5090
91c91
<  EELEC  =      -216.4812  EGB     =       -28.9191  RESTRAINT  =         0.
>  EELEC  =      -216.4543  EGB     =       -28.9471  RESTRAINT  =         0.
93c93
<  NSTEP =        5   TIME(PS) =    1050.010  TEMP(K) =   308.32  PRESS =     0.
>  NSTEP =        5   TIME(PS) =    1050.010  TEMP(K) =   291.83  PRESS =     0.
94c94
<  Etot   =        20.7578  EKtot   =        31.8599  EPtot      =       -11.1021
>  Etot   =        18.7040  EKtot   =        30.1563  EPtot      =       -11.4522
95c95
<  BOND   =         7.1668  ANGLE   =        13.9184  DIHED      =        25.5834
>  BOND   =         7.1653  ANGLE   =        13.7120  DIHED      =        25.3775
96c96
<  1-4 NB =         7.0121  1-4 EEL =       184.1152  VDWAALS    =        -3.8864
>  1-4 NB =         7.0835  1-4 EEL =       184.1177  VDWAALS    =        -3.8432
97c97
<  EELEC  =      -215.6005  EGB     =       -29.4111  RESTRAINT  =         0.
>  EELEC  =      -215.6410  EGB     =       -29.4240  RESTRAINT  =         0.
99c99
<  NSTEP =        6   TIME(PS) =    1050.012  TEMP(K) =   319.42  PRESS =     0.
>  NSTEP =        6   TIME(PS) =    1050.012  TEMP(K) =   300.00  PRESS =     0.
100c100
<  Etot   =        21.2817  EKtot   =        33.0074  EPtot      =       -11.7257
>  Etot   =        18.5858  EKtot   =        31.0002  EPtot      =       -12.4145
101c101
<  BOND   =         7.7854  ANGLE   =        13.9304  DIHED      =        25.2699
>  BOND   =         7.7424  ANGLE   =        13.5653  DIHED      =        24.9300
102c102
<  1-4 NB =         6.7881  1-4 EEL =       183.4783  VDWAALS    =        -4.0776
>  1-4 NB =         6.8325  1-4 EEL =       183.5524  VDWAALS    =        -4.0473
103c103
<  EELEC  =      -215.1063  EGB     =       -29.7938  RESTRAINT  =         0.
>  EELEC  =      -215.1837  EGB     =       -29.8062  RESTRAINT  =         0.
105c105
<  NSTEP =        7   TIME(PS) =    1050.014  TEMP(K) =   310.49  PRESS =     0.
>  NSTEP =        7   TIME(PS) =    1050.014  TEMP(K) =   295.54  PRESS =     0.
106c106
<  Etot   =        21.1879  EKtot   =        32.0842  EPtot      =       -10.8963
>  Etot   =        18.3928  EKtot   =        30.5393  EPtot      =       -12.1464
107c107
<  BOND   =         9.4746  ANGLE   =        13.7114  DIHED      =        24.9905
>  BOND   =         9.2678  ANGLE   =        13.0937  DIHED      =        24.5221
108c108
<  1-4 NB =         6.6836  1-4 EEL =       183.2790  VDWAALS    =        -4.1157
>  1-4 NB =         6.6847  1-4 EEL =       183.3961  VDWAALS    =        -4.1052
109c109
<  EELEC  =      -215.0290  EGB     =       -29.8907  RESTRAINT  =         0.
>  EELEC  =      -215.0863  EGB     =       -29.9194  RESTRAINT  =         0.
111c111
<  NSTEP =        8   TIME(PS) =    1050.016  TEMP(K) =   295.34  PRESS =     0.
>  NSTEP =        8   TIME(PS) =    1050.016  TEMP(K) =   289.33  PRESS =     0.
112c112
<  Etot   =        20.4528  EKtot   =        30.5184  EPtot      =       -10.0656
>  Etot   =        18.2728  EKtot   =        29.8976  EPtot      =       -11.6248
113c113
<  BOND   =        10.5631  ANGLE   =        13.3489  DIHED      =        24.7983
>  BOND   =        10.1185  ANGLE   =        12.7201  DIHED      =        24.2755
114c114
<  1-4 NB =         6.7272  1-4 EEL =       183.5279  VDWAALS    =        -4.0473
>  1-4 NB =         6.6921  1-4 EEL =       183.6341  VDWAALS    =        -4.0383
115c115
<  EELEC  =      -215.3039  EGB     =       -29.6797  RESTRAINT  =         0.
>  EELEC  =      -215.3029  EGB     =       -29.7239  RESTRAINT  =         0.
117c117
<  NSTEP =        9   TIME(PS) =    1050.018  TEMP(K) =   289.19  PRESS =     0.
>  NSTEP =        9   TIME(PS) =    1050.018  TEMP(K) =   283.15  PRESS =     0.
118c118
<  Etot   =        19.5318  EKtot   =        29.8833  EPtot      =       -10.3515
>  Etot   =        17.8153  EKtot   =        29.2592  EPtot      =       -11.4439
119c119
<  BOND   =        10.0559  ANGLE   =        12.9732  DIHED      =        24.7335
>  BOND   =         9.6193  ANGLE   =        12.7888  DIHED      =        24.2400
120c120
<  1-4 NB =         6.7851  1-4 EEL =       184.0571  VDWAALS    =        -3.9444
>  1-4 NB =         6.7116  1-4 EEL =       184.1160  VDWAALS    =        -3.9448
121c121
<  EELEC  =      -215.7218  EGB     =       -29.2902  RESTRAINT  =         0.
>  EELEC  =      -215.6425  EGB     =       -29.3322  RESTRAINT  =         0.
123c123
<  NSTEP =       10   TIME(PS) =    1050.020  TEMP(K) =   281.35  PRESS =     0.
>  NSTEP =       10   TIME(PS) =    1050.020  TEMP(K) =   273.75  PRESS =     0.
124c124
<  Etot   =        18.5558  EKtot   =        29.0731  EPtot      =       -10.5173
>  Etot   =        17.2022  EKtot   =        28.2879  EPtot      =       -11.0856
125c125
<  BOND   =         8.5157  ANGLE   =        13.4476  DIHED      =        24.7517
>  BOND   =         8.3865  ANGLE   =        13.4435  DIHED      =        24.3734
126c126
<  1-4 NB =         6.7666  1-4 EEL =       184.7300  VDWAALS    =        -3.8464
>  1-4 NB =         6.6371  1-4 EEL =       184.7549  VDWAALS    =        -3.8544
127c127
<  EELEC  =      -216.0396  EGB     =       -28.8429  RESTRAINT  =         0.
>  EELEC  =      -215.9246  EGB     =       -28.9020  RESTRAINT  =         0.
129c129
<  NSTEP =       11   TIME(PS) =    1050.022  TEMP(K) =   269.29  PRESS =     0.
>  NSTEP =       11   TIME(PS) =    1050.022  TEMP(K) =   265.52  PRESS =     0.
130c130
<  Etot   =        18.1048  EKtot   =        27.8267  EPtot      =        -9.7219
>  Etot   =        17.2492  EKtot   =        27.4372  EPtot      =       -10.1880
131c131
<  BOND   =         7.6737  ANGLE   =        13.9016  DIHED      =        24.9276
>  BOND   =         7.7778  ANGLE   =        13.7694  DIHED      =        24.7276
132c132
<  1-4 NB =         6.7379  1-4 EEL =       185.4163  VDWAALS    =        -3.7348
>  1-4 NB =         6.5591  1-4 EEL =       185.3008  VDWAALS    =        -3.7625
133c133
<  EELEC  =      -216.1585  EGB     =       -28.4857  RESTRAINT  =         0.
>  EELEC  =      -215.9890  EGB     =       -28.5713  RESTRAINT  =         0.
135c135
<  NSTEP =       12   TIME(PS) =    1050.024  TEMP(K) =   269.65  PRESS =     0.
>  NSTEP =       12   TIME(PS) =    1050.024  TEMP(K) =   276.46  PRESS =     0.
136c136
<  Etot   =        18.5751  EKtot   =        27.8636  EPtot      =        -9.2885
>  Etot   =        18.0699  EKtot   =        28.5674  EPtot      =       -10.4975
137c137
<  BOND   =         7.3028  ANGLE   =        13.5990  DIHED      =        25.1664
>  BOND   =         6.9811  ANGLE   =        13.1038  DIHED      =        25.1878
138c138
<  1-4 NB =         6.7642  1-4 EEL =       185.9774  VDWAALS    =        -3.6259
>  1-4 NB =         6.5332  1-4 EEL =       185.7304  VDWAALS    =        -3.6781
139c139
<  EELEC  =      -216.1021  EGB     =       -28.3702  RESTRAINT  =         0.
>  EELEC  =      -215.8779  EGB     =       -28.4779  RESTRAINT  =         0.
141c141
<  NSTEP =       13   TIME(PS) =    1050.026  TEMP(K) =   277.04  PRESS =     0.
>  NSTEP =       13   TIME(PS) =    1050.026  TEMP(K) =   288.99  PRESS =     0.
142c142
<  Etot   =        18.8679  EKtot   =        28.6276  EPtot      =        -9.7596
>  Etot   =        18.4237  EKtot   =        29.8622  EPtot      =       -11.4385
143c143
<  BOND   =         6.2524  ANGLE   =        13.3127  DIHED      =        25.4651
>  BOND   =         5.4656  ANGLE   =        12.7309  DIHED      =        25.6999
144c144
<  1-4 NB =         6.8776  1-4 EEL =       186.3433  VDWAALS    =        -3.5362
>  1-4 NB =         6.5919  1-4 EEL =       186.0035  VDWAALS    =        -3.6206
145c145
<  EELEC  =      -215.9689  EGB     =       -28.5057  RESTRAINT  =         0.
>  EELEC  =      -215.7021  EGB     =       -28.6077  RESTRAINT  =         0.
147c147
<  NSTEP =       14   TIME(PS) =    1050.028  TEMP(K) =   275.99  PRESS =     0.
>  NSTEP =       14   TIME(PS) =    1050.028  TEMP(K) =   282.01  PRESS =     0.
148c148
<  Etot   =        18.8495  EKtot   =        28.5192  EPtot      =        -9.6697
>  Etot   =        18.2969  EKtot   =        29.1417  EPtot      =       -10.8448
149c149
<  BOND   =         4.3643  ANGLE   =        14.9994  DIHED      =        25.6617
>  BOND   =         3.9045  ANGLE   =        14.4158  DIHED      =        26.0613
150c150
<  1-4 NB =         6.9835  1-4 EEL =       186.6081  VDWAALS    =        -3.5180
>  1-4 NB =         6.6861  1-4 EEL =       186.2449  VDWAALS    =        -3.5985
151c151
<  EELEC  =      -215.9375  EGB     =       -28.8313  RESTRAINT  =         0.
>  EELEC  =      -215.6564  EGB     =       -28.9025  RESTRAINT  =         0.
153c153
<  NSTEP =       15   TIME(PS) =    1050.030  TEMP(K) =   248.95  PRESS =     0.
>  NSTEP =       15   TIME(PS) =    1050.030  TEMP(K) =   244.00  PRESS =     0.
154c154
<  Etot   =        19.0244  EKtot   =        25.7248  EPtot      =        -6.7004
>  Etot   =        18.0575  EKtot   =        25.2137  EPtot      =        -7.1562
155c155
<  BOND   =         3.6471  ANGLE   =        18.7775  DIHED      =        25.8521
>  BOND   =         3.9701  ANGLE   =        17.9983  DIHED      =        26.3234
156c156
<  1-4 NB =         7.0130  1-4 EEL =       186.8219  VDWAALS    =        -3.5481
>  1-4 NB =         6.7224  1-4 EEL =       186.4504  VDWAALS    =        -3.6283
157c157
<  EELEC  =      -216.0631  EGB     =       -29.2009  RESTRAINT  =         0.
>  EELEC  =      -215.7411  EGB     =       -29.2515  RESTRAINT  =         0.
159c159
<  NSTEP =       16   TIME(PS) =    1050.032  TEMP(K) =   213.28  PRESS =     0.
>  NSTEP =       16   TIME(PS) =    1050.032  TEMP(K) =   204.87  PRESS =     0.
160c160
<  Etot   =        19.3450  EKtot   =        22.0387  EPtot      =        -2.6937
>  Etot   =        18.2196  EKtot   =        21.1705  EPtot      =        -2.9509
161c161
<  BOND   =         5.1196  ANGLE   =        21.7523  DIHED      =        25.8657
>  BOND   =         5.6994  ANGLE   =        20.8277  DIHED      =        26.3323
162c162
<  1-4 NB =         6.9920  1-4 EEL =       187.0089  VDWAALS    =        -3.6047
>  1-4 NB =         6.7134  1-4 EEL =       186.6494  VDWAALS    =        -3.6762
163c163
<  EELEC  =      -216.3146  EGB     =       -29.5127  RESTRAINT  =         0.
>  EELEC  =      -215.9509  EGB     =       -29.5460  RESTRAINT  =         0.
165c165
<  NSTEP =       17   TIME(PS) =    1050.034  TEMP(K) =   200.18  PRESS =     0.
>  NSTEP =       17   TIME(PS) =    1050.034  TEMP(K) =   201.63  PRESS =     0.
166c166
<  Etot   =        19.4713  EKtot   =        20.6855  EPtot      =        -1.2142
>  Etot   =        18.6949  EKtot   =        20.8348  EPtot      =        -2.1398
167c167
<  BOND   =         7.3339  ANGLE   =        21.4227  DIHED      =        25.7535
>  BOND   =         7.3012  ANGLE   =        20.5381  DIHED      =        26.0950
168c168
<  1-4 NB =         6.9664  1-4 EEL =       187.2570  VDWAALS    =        -3.6184
>  1-4 NB =         6.6919  1-4 EEL =       186.9200  VDWAALS    =        -3.7077
169c169
<  EELEC  =      -216.6613  EGB     =       -29.6679  RESTRAINT  =         0.
>  EELEC  =      -216.2563  EGB     =       -29.7221  RESTRAINT  =         0.
171c171
<  NSTEP =       18   TIME(PS) =    1050.036  TEMP(K) =   219.68  PRESS =     0.
>  NSTEP =       18   TIME(PS) =    1050.036  TEMP(K) =   232.81  PRESS =     0.
172c172
<  Etot   =        18.9130  EKtot   =        22.7005  EPtot      =        -3.7875
>  Etot   =        18.6888  EKtot   =        24.0568  EPtot      =        -5.3680
173c173
<  BOND   =         7.8585  ANGLE   =        18.5149  DIHED      =        25.5555
>  BOND   =         7.1770  ANGLE   =        17.8737  DIHED      =        25.6890
174c174
<  1-4 NB =         6.9076  1-4 EEL =       187.5061  VDWAALS    =        -3.5733
>  1-4 NB =         6.6331  1-4 EEL =       187.2537  VDWAALS    =        -3.6908
175c175
<  EELEC  =      -216.8446  EGB     =       -29.7122  RESTRAINT  =         0.
>  EELEC  =      -216.5175  EGB     =       -29.7862  RESTRAINT  =         0.
177c177
<  NSTEP =       19   TIME(PS) =    1050.038  TEMP(K) =   255.95  PRESS =     0.
>  NSTEP =       19   TIME(PS) =    1050.038  TEMP(K) =   267.63  PRESS =     0.
178c178
<  Etot   =        18.6673  EKtot   =        26.4479  EPtot      =        -7.7806
>  Etot   =        18.9807  EKtot   =        27.6549  EPtot      =        -8.6742
179c179
<  BOND   =         6.7864  ANGLE   =        15.5658  DIHED      =        25.3547
>  BOND   =         6.4162  ANGLE   =        15.5617  DIHED      =        25.2750
180c180
<  1-4 NB =         6.7892  1-4 EEL =       187.6299  VDWAALS    =        -3.4886
>  1-4 NB =         6.4997  1-4 EEL =       187.5892  VDWAALS    =        -3.6265
181c181
<  EELEC  =      -216.7626  EGB     =       -29.6554  RESTRAINT  =         0.
>  EELEC  =      -216.6506  EGB     =       -29.7387  RESTRAINT  =         0.
183c183
<  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   274.01  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   273.26  PRESS =     0.
184c184
<  Etot   =        19.1291  EKtot   =        28.3143  EPtot      =        -9.1853
>  Etot   =        19.3377  EKtot   =        28.2370  EPtot      =        -8.8993
185c185
<  BOND   =         6.6507  ANGLE   =        14.2266  DIHED      =        25.2112
>  BOND   =         6.9491  ANGLE   =        14.9003  DIHED      =        24.9514
186c186
<  1-4 NB =         6.5850  1-4 EEL =       187.4220  VDWAALS    =        -3.4116
>  1-4 NB =         6.2878  1-4 EEL =       187.6848  VDWAALS    =        -3.5276
187c187
<  EELEC  =      -216.2586  EGB     =       -29.6106  RESTRAINT  =         0.
>  EELEC  =      -216.4585  EGB     =       -29.6867  RESTRAINT  =         0.
190c190
<  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   274.34  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =   271.26  PRESS =     0.
191c191
<  Etot   =        19.6551  EKtot   =        28.3485  EPtot      =        -8.6934
>  Etot   =        18.6238  EKtot   =        28.0305  EPtot      =        -9.4067
192c192
<  BOND   =         6.9726  ANGLE   =        15.2774  DIHED      =        25.4194
>  BOND   =         6.8448  ANGLE   =        14.9495  DIHED      =        25.3639
193c193
<  1-4 NB =         6.9068  1-4 EEL =       185.8872  VDWAALS    =        -3.6394
>  1-4 NB =         6.7708  1-4 EEL =       185.7893  VDWAALS    =        -3.6769
194c194
<  EELEC  =      -216.4155  EGB     =       -29.1019  RESTRAINT  =         0.
>  EELEC  =      -216.2955  EGB     =       -29.1527  RESTRAINT  =         0.
197c197
<  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =    32.02  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.040  TEMP(K) =    28.40  PRESS =     0.
198c198
<  Etot   =         0.9714  EKtot   =         3.3089  EPtot      =         2.8566
>  Etot   =         0.8085  EKtot   =         2.9349  EPtot      =         2.8584
199c199
<  BOND   =         1.9232  ANGLE   =         2.5964  DIHED      =         0.4052
>  BOND   =         1.8231  ANGLE   =         2.4053  DIHED      =         0.6647
200c200
<  1-4 NB =         0.1869  1-4 EEL =         1.5118  VDWAALS    =         0.2713
>  1-4 NB =         0.2699  1-4 EEL =         1.4364  VDWAALS    =         0.2552
201c201
<  EELEC  =         1.1004  EGB     =         0.5856  RESTRAINT  =         0.
>  EELEC  =         1.1103  EGB     =         0.5843  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 1.94e+01 at line 99 field 9
### Maximum relative error in matching lines = 4.44e-01 at line 200 field 4
---------------------------------------
possible FAILURE:  check nucleosome_min.out.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/nucleosome
59c59
<       1      -1.0335E+5     1.1569     1.8599E+1     HG      10274
>       1      -1.0335E+5     1.1568     1.8599E+1     HG      10274
99c99
<       9      -1.0343E+5     1.0907     2.1503E+1     OG      10273
>       9      -1.0343E+5     1.0931     2.1542E+1     OG      10273
100c100
<  BOND    =     1104.8871  ANGLE   =     3606.4952  DIHED      =    14957.3144
>  BOND    =     1105.2066  ANGLE   =     3606.4536  DIHED      =    14957.3070
101c101
<  VDWAALS =   -14768.8166  EEL     =    -1246.1056  EGB        =  -113882.4837
>  VDWAALS =   -14768.8467  EEL     =    -1246.2871  EGB        =  -113882.4999
102c102
<  1-4 VDW =     5179.8571  1-4 EEL =     1617.9879  RESTRAINT  =        0.
>  1-4 VDW =     5179.8539  1-4 EEL =     1617.9099  RESTRAINT  =        0.
104c104
<      10      -1.0348E+5     1.0162     3.7383E+1     CG      18955
>      10      -1.0348E+5     1.0184     3.7458E+1     CG      18955
105c105
<  BOND    =     1175.4507  ANGLE   =     3540.8240  DIHED      =    14945.3970
>  BOND    =     1175.9557  ANGLE   =     3540.7327  DIHED      =    14945.3647
106c106
<  VDWAALS =   -14754.5435  EEL     =    -1233.9324  EGB        =  -113888.3523
>  VDWAALS =   -14754.5313  EEL     =    -1234.0930  EGB        =  -113888.3758
107c107
<  1-4 VDW =     5178.0240  1-4 EEL =     1557.7314  RESTRAINT  =        0.
>  1-4 VDW =     5178.0194  1-4 EEL =     1557.5229  RESTRAINT  =        0.
111c111
<      10      -1.0348E+5     1.0162     3.7383E+1     CG      18955
>      10      -1.0348E+5     1.0184     3.7458E+1     CG      18955
112c112
<  BOND    =     1175.4507  ANGLE   =     3540.8240  DIHED      =    14945.3970
>  BOND    =     1175.9557  ANGLE   =     3540.7327  DIHED      =    14945.3647
113c113
<  VDWAALS =   -14754.5435  EEL     =    -1233.9324  EGB        =  -113888.3523
>  VDWAALS =   -14754.5313  EEL     =    -1234.0930  EGB        =  -113888.3758
114c114
<  1-4 VDW =     5178.0240  1-4 EEL =     1557.7314  RESTRAINT  =        0.
>  1-4 VDW =     5178.0194  1-4 EEL =     1557.5229  RESTRAINT  =        0.
### Maximum absolute error in matching lines = 5.05e-01 at line 105 field 3
### Maximum relative error in matching lines = 2.20e-03 at line 99 field 3
---------------------------------------
possible FAILURE:  check nucleosome_md1_ntt1.out.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/nucleosome
263c263
<  Etot   =         4.9733  EKtot   =        96.8869  EPtot      =       100.6828
>  Etot   =         4.9741  EKtot   =        96.8866  EPtot      =       100.6834
### Maximum absolute error in matching lines = 8.00e-04 at line 263 field 3
### Maximum relative error in matching lines = 1.61e-04 at line 263 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_min.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/chamber/dhfr
144c144
<      15      -5.2831E+3     5.0487     7.5107E+1     NE1       450
>      15      -5.2831E+3     5.0496     7.5173E+1     NE1       450
150c150
<      16      -5.3153E+3     1.4582     2.1713E+1     NE1       450
>      16      -5.3153E+3     1.4583     2.1728E+1     NE1       450
156c156
<      17      -5.3221E+3     8.6240E-1     8.9304     CE2       452
>      17      -5.3221E+3     8.6232E-1     8.9335     CE2       452
162c162
<      18      -5.3222E+3     9.4951E-1     1.0658E+1     CE2       452
>      18      -5.3222E+3     9.4952E-1     1.0665E+1     CE2       452
168c168
<      19      -5.3258E+3     8.9677E-1     8.5147     NH1      2457
>      19      -5.3258E+3     8.9682E-1     8.5171     NH1      2457
174c174
<      20      -5.3260E+3     1.1072     1.1532E+1     NH1      2457
>      20      -5.3260E+3     1.1072     1.1526E+1     NH1      2457
182c182
<      20      -5.3260E+3     1.1072     1.1532E+1     NH1      2457
>      20      -5.3260E+3     1.1072     1.1526E+1     NH1      2457
### Maximum absolute error in matching lines = 1.50e-02 at line 150 field 4
### Maximum relative error in matching lines = 6.91e-04 at line 150 field 4
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_min.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/chamber/dhfr_cmap
138c138
<      14      -5.4041E+3     9.1063E-1     1.1406E+1     CA        615
>      14      -5.4041E+3     9.1032E-1     1.1401E+1     CA        615
139c139
<  BOND    =      144.9436  ANGLE   =      422.9592  DIHED      =      753.9860
>  BOND    =      144.9419  ANGLE   =      422.9582  DIHED      =      753.9852
140c140
<  UB      =       33.2599  IMP     =       18.2648  CMAP       =     -115.9344
>  UB      =       33.2590  IMP     =       18.2637  CMAP       =     -115.9296
144c144
<      15      -5.3903E+3     3.8635     1.1191E+2     CA        615
>      15      -5.3903E+3     3.8620     1.1187E+2     CA        615
145c145
<  BOND    =      160.1904  ANGLE   =      420.9082  DIHED      =      746.4588
>  BOND    =      160.1741  ANGLE   =      420.9025  DIHED      =      746.4595
146c146
<  UB      =       31.2548  IMP     =       18.1702  CMAP       =     -110.4966
>  UB      =       31.2532  IMP     =       18.1669  CMAP       =     -110.4936
147c147
<  VDWAALS =    -1085.0211  EEL     =    -9836.4469  EGB        =    -2600.0757
>  VDWAALS =    -1085.0066  EEL     =    -9836.4965  EGB        =    -2600.0509
150c150
<      16      -5.4133E+3     1.4286     4.1502E+1     CA        615
>      16      -5.4133E+3     1.4285     4.1504E+1     CA        615
151c151
<  BOND    =      146.6393  ANGLE   =      417.5148  DIHED      =      750.2974
>  BOND    =      146.6372  ANGLE   =      417.5141  DIHED      =      750.2964
152c152
<  UB      =       31.8865  IMP     =       15.2657  CMAP       =     -113.9589
>  UB      =       31.8853  IMP     =       15.2652  CMAP       =     -113.9539
156c156
<      17      -5.4173E+3     1.9542     4.8069E+1     C         623
>      17      -5.4173E+3     1.9547     4.8088E+1     C         623
157c157
<  BOND    =      147.0649  ANGLE   =      421.1525  DIHED      =      747.8968
>  BOND    =      147.0667  ANGLE   =      421.1515  DIHED      =      747.8960
158c158
<  UB      =       31.4070  IMP     =       15.1218  CMAP       =     -115.6989
>  UB      =       31.4064  IMP     =       15.1220  CMAP       =     -115.6949
162c162
<      18      -5.4192E+3     1.1393     2.1401E+1     C         623
>      18      -5.4192E+3     1.1394     2.1406E+1     C         623
164c164
<  UB      =       31.4945  IMP     =       15.0063  CMAP       =     -115.0954
>  UB      =       31.4937  IMP     =       15.0062  CMAP       =     -115.0910
168c168
<      19      -5.4247E+3     9.0477E-1     2.1666E+1     CA        615
>      19      -5.4247E+3     9.0484E-1     2.1672E+1     CA        615
170c170
<  UB      =       31.2710  IMP     =       14.7351  CMAP       =     -117.7274
>  UB      =       31.2704  IMP     =       14.7350  CMAP       =     -117.7237
174c174
<      20      -5.4262E+3     1.3562     3.9942E+1     CA        615
>      20      -5.4262E+3     1.3557     3.9938E+1     CA        615
175c175
<  BOND    =      147.5653  ANGLE   =      417.2698  DIHED      =      747.6901
>  BOND    =      147.5622  ANGLE   =      417.2693  DIHED      =      747.6895
176c176
<  UB      =       31.1758  IMP     =       14.7595  CMAP       =     -119.8182
>  UB      =       31.1755  IMP     =       14.7595  CMAP       =     -119.8135
182c182
<      20      -5.4262E+3     1.3562     3.9942E+1     CA        615
>      20      -5.4262E+3     1.3557     3.9938E+1     CA        615
183c183
<  BOND    =      147.5653  ANGLE   =      417.2698  DIHED      =      747.6901
>  BOND    =      147.5622  ANGLE   =      417.2693  DIHED      =      747.6895
184c184
<  UB      =       31.1758  IMP     =       14.7595  CMAP       =     -119.8182
>  UB      =       31.1755  IMP     =       14.7595  CMAP       =     -119.8135
### Maximum absolute error in matching lines = 1.63e-02 at line 145 field 3
### Maximum relative error in matching lines = 3.88e-04 at line 144 field 3
---------------------------------------
possible FAILURE:  check mdout.pure_wat.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/4096wat
146c146
<  Etot   =         0.0797  EKtot   =         6.6881  EPtot      =         6.6450
>  Etot   =         0.0793  EKtot   =         6.6879  EPtot      =         6.6450
148c148
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         1.5199
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         1.5200
### Maximum absolute error in matching lines = 4.00e-04 at line 146 field 3
### Maximum relative error in matching lines = 5.04e-03 at line 146 field 3
---------------------------------------
possible FAILURE:  check jac.out.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/jac
112c112
<  Etot   =         0.2313  EKtot   =        47.0785  EPtot      =        47.0432
>  Etot   =         0.2316  EKtot   =        47.0778  EPtot      =        47.0428
115c115
<  EELEC  =        14.4365  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =        14.4361  EHBOND  =         0.  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 4.00e-04 at line 115 field 3
### Maximum relative error in matching lines = 1.30e-03 at line 112 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntb2.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/dhfr
113c113
<  NSTEP =        5   TIME(PS) =     510.055  TEMP(K) =   300.11  PRESS =  -423.6
>  NSTEP =        5   TIME(PS) =     510.055  TEMP(K) =   300.11  PRESS =  -423.7
121c121
<  NSTEP =        6   TIME(PS) =     510.056  TEMP(K) =   299.61  PRESS =  -413.0
>  NSTEP =        6   TIME(PS) =     510.056  TEMP(K) =   299.61  PRESS =  -413.1
185c185
<  NSTEP =       14   TIME(PS) =     510.064  TEMP(K) =   298.05  PRESS =  -329.4
>  NSTEP =       14   TIME(PS) =     510.064  TEMP(K) =   298.05  PRESS =  -329.5
209c209
<  NSTEP =       17   TIME(PS) =     510.067  TEMP(K) =   298.11  PRESS =  -308.5
>  NSTEP =       17   TIME(PS) =     510.067  TEMP(K) =   298.11  PRESS =  -308.6
252c252
<  Etot   =         0.3136  EKtot   =        54.4654  EPtot      =        54.2633
>  Etot   =         0.3137  EKtot   =        54.4657  EPtot      =        54.2633
### Maximum absolute error in matching lines = 1.00e-01 at line 121 field 12
### Maximum relative error in matching lines = 3.24e-04 at line 209 field 12
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntb2_ntt1.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/dhfr
117c117
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   302.05  PRESS =  -522.1
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   302.05  PRESS =  -522.2
133c133
<  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   300.67  PRESS =  -437.0
>  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   300.67  PRESS =  -437.1
256c256
<  Etot   =         3.9357  EKtot   =       138.5464  EPtot      =       141.0954
>  Etot   =         3.9351  EKtot   =       138.5472  EPtot      =       141.0961
### Maximum absolute error in matching lines = 1.00e-01 at line 117 field 12
### Maximum relative error in matching lines = 2.29e-04 at line 133 field 12
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntb2_ntt3.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/dhfr
86c86
<  NSTEP =        1   TIME(PS) =     510.052  TEMP(K) =   301.90  PRESS =  -455.5
>  NSTEP =        1   TIME(PS) =     510.052  TEMP(K) =   301.94  PRESS =  -455.5
87c87
<  Etot   =    -57722.0787  EKtot   =     14140.2451  EPtot      =    -71862.3238
>  Etot   =    -57720.3622  EKtot   =     14141.9551  EPtot      =    -71862.3172
94c94
<  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =   305.92  PRESS =  -510.7
>  NSTEP =        2   TIME(PS) =     510.054  TEMP(K) =   306.06  PRESS =  -505.8
95c95
<  Etot   =    -57739.4074  EKtot   =     14328.5840  EPtot      =    -72067.9914
>  Etot   =    -57732.1294  EKtot   =     14334.9199  EPtot      =    -72067.0493
96c96
<  BOND   =       434.0082  ANGLE   =      1224.7557  DIHED      =       965.0714
>  BOND   =       432.8084  ANGLE   =      1225.3422  DIHED      =       965.2145
99c99
<  EKCMT  =      6160.7973  VIRIAL  =      8710.9869  VOLUME     =    231274.5586
>  EKCMT  =      6170.6831  VIRIAL  =      8696.5875  VOLUME     =    231274.5585
102c102
<  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =   306.32  PRESS =  -541.9
>  NSTEP =        3   TIME(PS) =     510.056  TEMP(K) =   306.37  PRESS =  -535.3
103c103
<  Etot   =    -57741.6067  EKtot   =     14347.2148  EPtot      =    -72088.8215
>  Etot   =    -57739.3666  EKtot   =     14349.3027  EPtot      =    -72088.6693
104c104
<  BOND   =       465.1536  ANGLE   =      1250.7803  DIHED      =       969.5208
>  BOND   =       461.2734  ANGLE   =      1252.0032  DIHED      =       969.5306
105c105
<  1-4 NB =       548.9412  1-4 EEL =      6642.6910  VDWAALS    =      8099.3947
>  1-4 NB =       548.9018  1-4 EEL =      6641.5673  VDWAALS    =      8099.2350
107c107
<  EKCMT  =      6168.5148  VIRIAL  =      8874.4307  VOLUME     =    231273.5029
>  EKCMT  =      6184.1201  VIRIAL  =      8857.0744  VOLUME     =    231273.5129
110c110
<  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =   304.02  PRESS =  -544.6
>  NSTEP =        4   TIME(PS) =     510.058  TEMP(K) =   303.93  PRESS =  -536.7
111c111
<  Etot   =    -57732.6448  EKtot   =     14239.5703  EPtot      =    -71972.2151
>  Etot   =    -57737.4648  EKtot   =     14235.1309  EPtot      =    -71972.5957
112c112
<  BOND   =       512.7550  ANGLE   =      1325.3879  DIHED      =       978.7550
>  BOND   =       507.3691  ANGLE   =      1326.7423  DIHED      =       978.1651
113c113
<  1-4 NB =       551.0347  1-4 EEL =      6628.1931  VDWAALS    =      8102.3429
>  1-4 NB =       550.8462  1-4 EEL =      6627.4002  VDWAALS    =      8101.8587
115c115
<  EKCMT  =      6177.3157  VIRIAL  =      8896.8059  VOLUME     =    231272.3830
>  EKCMT  =      6189.9998  VIRIAL  =      8870.1936  VOLUME     =    231272.4066
118c118
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   301.54  PRESS =  -520.8
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   301.60  PRESS =  -512.8
119c119
<  Etot   =    -57736.0602  EKtot   =     14123.3408  EPtot      =    -71859.4010
>  Etot   =    -57734.0428  EKtot   =     14126.0391  EPtot      =    -71860.0819
120c120
<  BOND   =       528.8277  ANGLE   =      1368.5154  DIHED      =       987.4136
>  BOND   =       524.4977  ANGLE   =      1367.3945  DIHED      =       986.0039
121c121
<  1-4 NB =       550.0950  1-4 EEL =      6615.4143  VDWAALS    =      8108.4918
>  1-4 NB =       550.0173  1-4 EEL =      6614.7014  VDWAALS    =      8107.4738
123c123
<  EKCMT  =      6186.3689  VIRIAL  =      8786.8489  VOLUME     =    231271.2574
>  EKCMT  =      6197.8332  VIRIAL  =      8758.6874  VOLUME     =    231271.2972
126c126
<  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   300.59  PRESS =  -483.3
>  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   300.75  PRESS =  -477.9
127c127
<  Etot   =    -57744.9696  EKtot   =     14078.9199  EPtot      =    -71823.8895
>  Etot   =    -57736.0324  EKtot   =     14086.2178  EPtot      =    -71822.2502
128c128
<  BOND   =       508.3669  ANGLE   =      1338.4157  DIHED      =       991.5256
>  BOND   =       506.3325  ANGLE   =      1338.4168  DIHED      =       988.5167
129c129
<  1-4 NB =       545.8110  1-4 EEL =      6605.3793  VDWAALS    =      8116.4910
>  1-4 NB =       545.8633  1-4 EEL =      6604.6761  VDWAALS    =      8115.3293
131c131
<  EKCMT  =      6181.5850  VIRIAL  =      8595.0179  VOLUME     =    231270.1810
>  EKCMT  =      6193.5726  VIRIAL  =      8579.9336  VOLUME     =    231270.2372
134c134
<  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   300.35  PRESS =  -435.7
>  NSTEP =        7   TIME(PS) =     510.064  TEMP(K) =   300.47  PRESS =  -434.2
135c135
<  Etot   =    -57746.2262  EKtot   =     14067.6494  EPtot      =    -71813.8757
>  Etot   =    -57737.9705  EKtot   =     14073.3291  EPtot      =    -71811.2996
136c136
<  BOND   =       487.8543  ANGLE   =      1279.9629  DIHED      =       990.4505
>  BOND   =       485.7740  ANGLE   =      1279.9816  DIHED      =       986.0550
137c137
<  1-4 NB =       540.4189  1-4 EEL =      6598.1189  VDWAALS    =      8127.8176
>  1-4 NB =       540.5380  1-4 EEL =      6598.7142  VDWAALS    =      8126.1521
138c138
<  EELEC  =    -89838.4987  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89828.5145  EHBOND  =         0.  RESTRAINT  =         0.
139c139
<  EKCMT  =      6187.2072  VIRIAL  =      8362.7970  VOLUME     =    231269.1819
>  EKCMT  =      6198.5565  VIRIAL  =      8366.7626  VOLUME     =    231269.2493
142c142
<  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   299.32  PRESS =  -388.8
>  NSTEP =        8   TIME(PS) =     510.066  TEMP(K) =   299.15  PRESS =  -393.7
143c143
<  Etot   =    -57738.8236  EKtot   =     14019.4180  EPtot      =    -71758.2415
>  Etot   =    -57741.3061  EKtot   =     14011.3223  EPtot      =    -71752.6283
144c144
<  BOND   =       493.3190  ANGLE   =      1260.3320  DIHED      =       986.9727
>  BOND   =       490.5839  ANGLE   =      1261.6411  DIHED      =       981.5204
145c145
<  1-4 NB =       536.7681  1-4 EEL =      6594.1051  VDWAALS    =      8144.5231
>  1-4 NB =       537.0953  1-4 EEL =      6596.9354  VDWAALS    =      8142.0672
146c146
<  EELEC  =    -89774.2616  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89762.4717  EHBOND  =         0.  RESTRAINT  =         0.
147c147
<  EKCMT  =      6187.6599  VIRIAL  =      8129.1632  VOLUME     =    231268.2810
>  EKCMT  =      6190.4982  VIRIAL  =      8156.6206  VOLUME     =    231268.3515
150c150
<  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   297.64  PRESS =  -348.7
>  NSTEP =        9   TIME(PS) =     510.068  TEMP(K) =   297.20  PRESS =  -361.2
151c151
<  Etot   =    -57730.1271  EKtot   =     13940.4580  EPtot      =    -71670.5851
>  Etot   =    -57744.7720  EKtot   =     13920.0225  EPtot      =    -71664.7945
152c152
<  BOND   =       506.2959  ANGLE   =      1294.3116  DIHED      =       983.9348
>  BOND   =       504.0249  ANGLE   =      1296.6853  DIHED      =       978.5762
153c153
<  1-4 NB =       535.3927  1-4 EEL =      6594.5481  VDWAALS    =      8165.6044
>  1-4 NB =       536.0050  1-4 EEL =      6599.3261  VDWAALS    =      8161.8242
154c154
<  EELEC  =    -89750.6725  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89741.2362  EHBOND  =         0.  RESTRAINT  =         0.
155c155
<  EKCMT  =      6186.1084  VIRIAL  =      7927.1925  VOLUME     =    231267.4769
>  EKCMT  =      6183.5179  VIRIAL  =      7986.9463  VOLUME     =    231267.5371
158c158
<  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   296.75  PRESS =  -317.9
>  NSTEP =       10   TIME(PS) =     510.070  TEMP(K) =   296.33  PRESS =  -341.6
159c159
<  Etot   =    -57728.1102  EKtot   =     13898.7861  EPtot      =    -71626.8963
>  Etot   =    -57741.7202  EKtot   =     13879.4209  EPtot      =    -71621.1411
160c160
<  BOND   =       495.7705  ANGLE   =      1339.1288  DIHED      =       983.2214
>  BOND   =       496.6391  ANGLE   =      1341.9491  DIHED      =       979.1746
161c161
<  1-4 NB =       534.9856  1-4 EEL =      6599.7966  VDWAALS    =      8189.5400
>  1-4 NB =       535.8602  1-4 EEL =      6605.1053  VDWAALS    =      8184.1843
163c163
<  EKCMT  =      6171.6359  VIRIAL  =      7758.7822  VOLUME     =    231266.7555
>  EKCMT  =      6162.5815  VIRIAL  =      7868.3193  VOLUME     =    231266.7900
166c166
<  NSTEP =       11   TIME(PS) =     510.072  TEMP(K) =   297.29  PRESS =  -295.3
>  NSTEP =       11   TIME(PS) =     510.072  TEMP(K) =   297.12  PRESS =  -328.3
167c167
<  Etot   =    -57728.5362  EKtot   =     13924.3291  EPtot      =    -71652.8653
>  Etot   =    -57734.2037  EKtot   =     13916.0215  EPtot      =    -71650.2252
168c168
<  BOND   =       467.8091  ANGLE   =      1354.5597  DIHED      =       984.4604
>  BOND   =       472.6023  ANGLE   =      1354.5515  DIHED      =       983.5091
169c169
<  1-4 NB =       534.4335  1-4 EEL =      6607.9244  VDWAALS    =      8211.4052
>  1-4 NB =       535.4749  1-4 EEL =      6613.8838  VDWAALS    =      8204.8557
171c171
<  EKCMT  =      6160.5746  VIRIAL  =      7635.1750  VOLUME     =    231266.0977
>  EKCMT  =      6150.8485  VIRIAL  =      7790.0184  VOLUME     =    231266.0833
174c174
<  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   298.29  PRESS =  -281.2
>  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   298.37  PRESS =  -318.3
175c175
<  Etot   =    -57731.7622  EKtot   =     13971.1738  EPtot      =    -71702.9360
>  Etot   =    -57729.4259  EKtot   =     13974.9932  EPtot      =    -71704.4191
176c176
<  BOND   =       457.2437  ANGLE   =      1335.8584  DIHED      =       987.0969
>  BOND   =       463.8731  ANGLE   =      1332.5372  DIHED      =       989.6241
177c177
<  1-4 NB =       533.4841  1-4 EEL =      6617.5961  VDWAALS    =      8227.3518
>  1-4 NB =       534.2219  1-4 EEL =      6622.5043  VDWAALS    =      8220.7050
179c179
<  EKCMT  =      6153.1827  VIRIAL  =      7557.4599  VOLUME     =    231265.4865
>  EKCMT  =      6143.5551  VIRIAL  =      7733.0074  VOLUME     =    231265.4040
182c182
<  NSTEP =       13   TIME(PS) =     510.076  TEMP(K) =   298.63  PRESS =  -270.8
>  NSTEP =       13   TIME(PS) =     510.076  TEMP(K) =   299.05  PRESS =  -310.1
183c183
<  Etot   =    -57738.1300  EKtot   =     13987.1533  EPtot      =    -71725.2833
>  Etot   =    -57723.2873  EKtot   =     14006.5195  EPtot      =    -71729.8068
184c184
<  BOND   =       478.5139  ANGLE   =      1306.7578  DIHED      =       989.6068
>  BOND   =       481.0829  ANGLE   =      1303.0552  DIHED      =       994.6132
185c185
<  1-4 NB =       532.5811  1-4 EEL =      6627.5091  VDWAALS    =      8239.3291
>  1-4 NB =       533.2619  1-4 EEL =      6630.6029  VDWAALS    =      8232.7397
187c187
<  EKCMT  =      6137.7329  VIRIAL  =      7490.1239  VOLUME     =    231264.9043
>  EKCMT  =      6134.1471  VIRIAL  =      7682.6788  VOLUME     =    231264.7453
190c190
<  NSTEP =       14   TIME(PS) =     510.078  TEMP(K) =   298.25  PRESS =  -256.9
>  NSTEP =       14   TIME(PS) =     510.078  TEMP(K) =   298.96  PRESS =  -292.4
191c191
<  Etot   =    -57744.6032  EKtot   =     13969.1631  EPtot      =    -71713.7662
>  Etot   =    -57710.3304  EKtot   =     14002.2012  EPtot      =    -71712.5316
192c192
<  BOND   =       503.2662  ANGLE   =      1288.6683  DIHED      =       992.2258
>  BOND   =       502.5592  ANGLE   =      1289.6464  DIHED      =       998.0506
193c193
<  1-4 NB =       532.9105  1-4 EEL =      6636.4335  VDWAALS    =      8250.6641
>  1-4 NB =       533.7346  1-4 EEL =      6637.5322  VDWAALS    =      8244.0928
195c195
<  EKCMT  =      6122.0404  VIRIAL  =      7404.5871  VOLUME     =    231264.3435
>  EKCMT  =      6132.7587  VIRIAL  =      7592.5709  VOLUME     =    231264.1035
198c198
<  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   297.56  PRESS =  -237.6
>  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   298.45  PRESS =  -268.2
199c199
<  Etot   =    -57755.1701  EKtot   =     13936.8818  EPtot      =    -71692.0520
>  Etot   =    -57704.4156  EKtot   =     13978.7217  EPtot      =    -71683.1373
200c200
<  BOND   =       500.6494  ANGLE   =      1287.3732  DIHED      =       995.1169
>  BOND   =       500.0996  ANGLE   =      1290.5208  DIHED      =      1000.5722
201c201
<  1-4 NB =       533.9714  1-4 EEL =      6642.6210  VDWAALS    =      8263.0151
>  1-4 NB =       535.4935  1-4 EEL =      6641.8124  VDWAALS    =      8256.1778
203c203
<  EKCMT  =      6106.0934  VIRIAL  =      7292.6174  VOLUME     =    231263.8116
>  EKCMT  =      6132.4627  VIRIAL  =      7471.7486  VOLUME     =    231263.4983
206c206
<  NSTEP =       16   TIME(PS) =     510.082  TEMP(K) =   297.10  PRESS =  -217.6
>  NSTEP =       16   TIME(PS) =     510.082  TEMP(K) =   297.81  PRESS =  -244.8
207c207
<  Etot   =    -57761.5636  EKtot   =     13915.2227  EPtot      =    -71676.7862
>  Etot   =    -57715.2003  EKtot   =     13948.3750  EPtot      =    -71663.5753
208c208
<  BOND   =       477.9375  ANGLE   =      1291.3676  DIHED      =       998.8200
>  BOND   =       478.5829  ANGLE   =      1291.1646  DIHED      =      1003.6429
209c209
<  1-4 NB =       534.2802  1-4 EEL =      6644.2621  VDWAALS    =      8273.7296
>  1-4 NB =       536.7021  1-4 EEL =      6642.4941  VDWAALS    =      8267.3883
210c210
<  EELEC  =    -89897.1832  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89883.5501  EHBOND  =         0.  RESTRAINT  =         0.
211c211
<  EKCMT  =      6094.6873  VIRIAL  =      7181.4271  VOLUME     =    231263.3193
>  EKCMT  =      6122.0174  VIRIAL  =      7344.2843  VOLUME     =    231262.9430
214c214
<  NSTEP =       17   TIME(PS) =     510.084  TEMP(K) =   296.68  PRESS =  -202.2
>  NSTEP =       17   TIME(PS) =     510.084  TEMP(K) =   297.32  PRESS =  -222.6
215c215
<  Etot   =    -57768.1062  EKtot   =     13895.6914  EPtot      =    -71663.7976
>  Etot   =    -57729.2807  EKtot   =     13925.6924  EPtot      =    -71654.9731
216c216
<  BOND   =       466.7936  ANGLE   =      1284.1804  DIHED      =      1002.8939
>  BOND   =       466.0679  ANGLE   =      1274.9057  DIHED      =      1007.5043
217c217
<  1-4 NB =       532.5314  1-4 EEL =      6641.7672  VDWAALS    =      8279.9797
>  1-4 NB =       535.7933  1-4 EEL =      6640.5039  VDWAALS    =      8275.1193
218c218
<  EELEC  =    -89871.9437  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89854.8675  EHBOND  =         0.  RESTRAINT  =         0.
219c219
<  EKCMT  =      6086.5069  VIRIAL  =      7096.3875  VOLUME     =    231262.8683
>  EKCMT  =      6112.4585  VIRIAL  =      7223.7814  VOLUME     =    231262.4359
222c222
<  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   296.25  PRESS =  -194.5
>  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   296.80  PRESS =  -209.0
223c223
<  Etot   =    -57771.9893  EKtot   =     13875.6377  EPtot      =    -71647.6270
>  Etot   =    -57741.9710  EKtot   =     13901.1768  EPtot      =    -71643.1478
224c224
<  BOND   =       480.7879  ANGLE   =      1264.8429  DIHED      =      1006.6798
>  BOND   =       475.7101  ANGLE   =      1248.7174  DIHED      =      1012.1221
225c225
<  1-4 NB =       528.7450  1-4 EEL =      6636.8766  VDWAALS    =      8282.7948
>  1-4 NB =       533.1001  1-4 EEL =      6636.6143  VDWAALS    =      8279.3375
226c226
<  EELEC  =    -89848.3541  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89828.7492  EHBOND  =         0.  RESTRAINT  =         0.
227c227
<  EKCMT  =      6075.2948  VIRIAL  =      7046.4264  VOLUME     =    231262.4490
>  EKCMT  =      6104.1145  VIRIAL  =      7147.8773  VOLUME     =    231261.9748
230c230
<  NSTEP =       19   TIME(PS) =     510.088  TEMP(K) =   296.22  PRESS =  -195.8
>  NSTEP =       19   TIME(PS) =     510.088  TEMP(K) =   296.38  PRESS =  -211.7
231c231
<  Etot   =    -57766.2987  EKtot   =     13874.2803  EPtot      =    -71640.5790
>  Etot   =    -57752.1133  EKtot   =     13881.6543  EPtot      =    -71633.7676
232c232
<  BOND   =       496.2977  ANGLE   =      1248.4326  DIHED      =      1009.3933
>  BOND   =       488.6091  ANGLE   =      1233.4029  DIHED      =      1015.6884
233c233
<  1-4 NB =       524.4496  1-4 EEL =      6632.3863  VDWAALS    =      8284.7228
>  1-4 NB =       529.3601  1-4 EEL =      6633.1279  VDWAALS    =      8282.7474
234c234
<  EELEC  =    -89836.2613  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89816.7033  EHBOND  =         0.  RESTRAINT  =         0.
235c235
<  EKCMT  =      6078.5633  VIRIAL  =      7056.4772  VOLUME     =    231262.0457
>  EKCMT  =      6094.6737  VIRIAL  =      7151.8502  VOLUME     =    231261.5415
238c238
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   296.37  PRESS =  -211.9
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   296.26  PRESS =  -229.1
239c239
<  Etot   =    -57769.5097  EKtot   =     13880.9746  EPtot      =    -71650.4843
>  Etot   =    -57755.6114  EKtot   =     13875.9697  EPtot      =    -71631.5811
240c240
<  BOND   =       489.6291  ANGLE   =      1249.5027  DIHED      =      1009.2210
>  BOND   =       482.6810  ANGLE   =      1244.4826  DIHED      =      1016.7765
241c241
<  1-4 NB =       521.1228  1-4 EEL =      6629.8895  VDWAALS    =      8288.2168
>  1-4 NB =       526.5283  1-4 EEL =      6631.1284  VDWAALS    =      8286.5195
242c242
<  EELEC  =    -89838.0662  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =    -89819.6975  EHBOND  =         0.  RESTRAINT  =         0.
243c243
<  EKCMT  =      6078.2036  VIRIAL  =      7136.3733  VOLUME     =    231261.6397
>  EKCMT  =      6090.9033  VIRIAL  =      7234.6027  VOLUME     =    231261.1027
247c247
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   299.35  PRESS =  -345.6
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =   299.52  PRESS =  -359.5
248c248
<  Etot   =    -57744.7862  EKtot   =     14020.7347  EPtot      =    -71765.5209
>  Etot   =    -57733.0503  EKtot   =     14028.4493  EPtot      =    -71761.4996
249c249
<  BOND   =       485.1724  ANGLE   =      1293.5084  DIHED      =       989.0367
>  BOND   =       483.6670  ANGLE   =      1291.5087  DIHED      =       990.1607
250c250
<  1-4 NB =       537.2237  1-4 EEL =      6625.8957  VDWAALS    =      8193.3306
>  1-4 NB =       538.5662  1-4 EEL =      6627.0252  VDWAALS    =      8189.9528
252c252
<  EKCMT  =      6142.8822  VIRIAL  =      7868.5594  VOLUME     =    231267.3022
>  EKCMT  =      6152.3436  VIRIAL  =      7947.2895  VOLUME     =    231267.1636
256c256
<  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =     3.07  PRESS =   124.4
>  NSTEP =       20   TIME(PS) =     510.090  TEMP(K) =     3.01  PRESS =   111.6
257c257
<  Etot   =        15.0567  EKtot   =       143.5857  EPtot      =       137.5162
>  Etot   =        12.7804  EKtot   =       141.1939  EPtot      =       140.2620
258c258
<  BOND   =        22.5723  ANGLE   =        38.3980  DIHED      =        12.3624
>  BOND   =        21.2485  ANGLE   =        40.2708  DIHED      =        15.1553
259c259
<  1-4 NB =         8.2073  1-4 EEL =        20.4501  VDWAALS    =        72.1663
>  1-4 NB =         6.8581  1-4 EEL =        19.0777  VDWAALS    =        70.4596
260c260
<  EELEC  =        89.0538  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =        91.0940  EHBOND  =         0.  RESTRAINT  =         0.
261c261
<  EKCMT  =        40.6547  VIRIAL  =       654.8409  VOLUME     =         4.2608
>  EKCMT  =        34.8965  VIRIAL  =       588.2899  VOLUME     =         4.4323
### Maximum absolute error in matching lines = 5.08e+01 at line 199 field 3
### Maximum relative error in matching lines = 1.97e-01 at line 259 field 4
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_pbc_noshake_min.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/chamber/dhfr_pbc
118c118
<       8      -2.2688E+5     1.4302     1.8139E+1     O       34449
>       8      -2.2689E+5     1.3742     1.7433E+1     O       34449
119c119
<  BOND    =     8421.7847  ANGLE   =     4967.1907  DIHED      =      740.6279
>  BOND    =     8408.0288  ANGLE   =     4962.2470  DIHED      =      740.5962
120c120
<  UB      =       29.6493  IMP     =       13.6853  CMAP       =        0.
>  UB      =       29.6497  IMP     =       13.6339  CMAP       =        0.
124c124
<       9      -2.2699E+5     6.9926E-1     1.4226E+1     H2      44663
>       9      -2.2699E+5     6.9898E-1     1.4228E+1     H2      44663
130c130
<      10      -2.2704E+5     6.3210E-1     1.3143E+1     H2      44663
>      10      -2.2704E+5     6.3186E-1     1.3145E+1     H2      44663
138c138
<      10      -2.2704E+5     6.3210E-1     1.3143E+1     H2      44663
>      10      -2.2704E+5     6.3186E-1     1.3145E+1     H2      44663
### Maximum absolute error in matching lines = 1.38e+01 at line 119 field 3
### Maximum relative error in matching lines = 4.08e-02 at line 118 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_pbc_noshake_min.dif
/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda/chamber/dhfr_cmap_pbc
100c100
<       5      -2.2704E+5     1.7478     2.2190E+1     O       34449
>       5      -2.2704E+5     1.7479     2.2190E+1     O       34449
### Maximum absolute error in matching lines = 1.00e-04 at line 100 field 3
### Maximum relative error in matching lines = 5.72e-05 at line 100 field 3
---------------------------------------
