possible FAILURE:  check irest1_ntt0_igb7_ntc2.out.dif
/home/matthew/Amber/amber22/test/cuda/gb_ala3
65c65
<  NSTEP =        1   TIME(PS) =    1050.001  TEMP(K) =   337.62  PRESS =     0.
>  NSTEP =        1   TIME(PS) =    1050.001  TEMP(K) =   337.53  PRESS =     0.
66c66
<  Etot   =        21.2552  EKtot   =        32.8753  EPtot      =       -11.6201
>  Etot   =        15.0686  EKtot   =        32.8660  EPtot      =       -17.7974
69c69
<  EELEC  =      -219.5768  EGB     =       -27.9957  RESTRAINT  =         0.
>  EELEC  =      -219.5768  EGB     =       -34.1730  RESTRAINT  =         0.
71c71
<  NSTEP =        2   TIME(PS) =    1050.001  TEMP(K) =   326.33  PRESS =     0.
>  NSTEP =        2   TIME(PS) =    1050.001  TEMP(K) =   326.11  PRESS =     0.
72c72
<  Etot   =        21.2582  EKtot   =        31.7758  EPtot      =       -10.5176
>  Etot   =        15.0717  EKtot   =        31.7540  EPtot      =       -16.6823
73c73
<  BOND   =         3.5943  ANGLE   =        15.8909  DIHED      =        25.7840
>  BOND   =         3.5931  ANGLE   =        15.8899  DIHED      =        25.7839
74c74
<  1-4 NB =         7.0864  1-4 EEL =       187.8437  VDWAALS    =        -3.2753
>  1-4 NB =         7.0862  1-4 EEL =       187.8425  VDWAALS    =        -3.2756
75c75
<  EELEC  =      -219.4565  EGB     =       -27.9852  RESTRAINT  =         0.
>  EELEC  =      -219.4553  EGB     =       -34.1469  RESTRAINT  =         0.
77c77
<  NSTEP =        3   TIME(PS) =    1050.002  TEMP(K) =   315.01  PRESS =     0.
>  NSTEP =        3   TIME(PS) =    1050.002  TEMP(K) =   314.76  PRESS =     0.
78c78
<  Etot   =        21.2629  EKtot   =        30.6738  EPtot      =        -9.4108
>  Etot   =        15.0765  EKtot   =        30.6487  EPtot      =       -15.5722
79c79
<  BOND   =         4.2126  ANGLE   =        16.1213  DIHED      =        25.8363
>  BOND   =         4.2086  ANGLE   =        16.1176  DIHED      =        25.8359
80c80
<  1-4 NB =         7.1507  1-4 EEL =       187.7422  VDWAALS    =        -3.1825
>  1-4 NB =         7.1501  1-4 EEL =       187.7386  VDWAALS    =        -3.1836
81c81
<  EELEC  =      -219.3078  EGB     =       -27.9835  RESTRAINT  =         0.
>  EELEC  =      -219.3044  EGB     =       -34.1351  RESTRAINT  =         0.
83c83
<  NSTEP =        4   TIME(PS) =    1050.002  TEMP(K) =   304.43  PRESS =     0.
>  NSTEP =        4   TIME(PS) =    1050.002  TEMP(K) =   304.24  PRESS =     0.
84c84
<  Etot   =        21.2673  EKtot   =        29.6431  EPtot      =        -8.3758
>  Etot   =        15.0808  EKtot   =        29.6243  EPtot      =       -14.5435
85c85
<  BOND   =         4.8698  ANGLE   =        16.2835  DIHED      =        25.8856
>  BOND   =         4.8615  ANGLE   =        16.2755  DIHED      =        25.8848
86c86
<  1-4 NB =         7.2087  1-4 EEL =       187.6071  VDWAALS    =        -3.1068
>  1-4 NB =         7.2076  1-4 EEL =       187.6000  VDWAALS    =        -3.1090
87c87
<  EELEC  =      -219.1318  EGB     =       -27.9918  RESTRAINT  =         0.
>  EELEC  =      -219.1251  EGB     =       -34.1389  RESTRAINT  =         0.
89c89
<  NSTEP =        5   TIME(PS) =    1050.003  TEMP(K) =   295.30  PRESS =     0.
>  NSTEP =        5   TIME(PS) =    1050.003  TEMP(K) =   295.26  PRESS =     0.
90c90
<  Etot   =        21.2710  EKtot   =        28.7539  EPtot      =        -7.4829
>  Etot   =        15.0844  EKtot   =        28.7505  EPtot      =       -13.6661
91c91
<  BOND   =         5.5279  ANGLE   =        16.3536  DIHED      =        25.9307
>  BOND   =         5.5139  ANGLE   =        16.3400  DIHED      =        25.9295
92c92
<  1-4 NB =         7.2582  1-4 EEL =       187.4398  VDWAALS    =        -3.0522
>  1-4 NB =         7.2564  1-4 EEL =       187.4283  VDWAALS    =        -3.0560
93c93
<  EELEC  =      -218.9298  EGB     =       -28.0110  RESTRAINT  =         0.
>  EELEC  =      -218.9188  EGB     =       -34.1594  RESTRAINT  =         0.
95c95
<  NSTEP =        6   TIME(PS) =    1050.003  TEMP(K) =   288.22  PRESS =     0.
>  NSTEP =        6   TIME(PS) =    1050.003  TEMP(K) =   288.43  PRESS =     0.
96c96
<  Etot   =        21.2736  EKtot   =        28.0647  EPtot      =        -6.7911
>  Etot   =        15.0869  EKtot   =        28.0847  EPtot      =       -12.9978
97c97
<  BOND   =         6.1490  ANGLE   =        16.3174  DIHED      =        25.9701
>  BOND   =         6.1282  ANGLE   =        16.2979  DIHED      =        25.9685
98c98
<  1-4 NB =         7.2974  1-4 EEL =       187.2426  VDWAALS    =        -3.0217
>  1-4 NB =         7.2947  1-4 EEL =       187.2257  VDWAALS    =        -3.0273
99c99
<  EELEC  =      -218.7042  EGB     =       -28.0419  RESTRAINT  =         0.
>  EELEC  =      -218.6879  EGB     =       -34.1976  RESTRAINT  =         0.
101c101
<  NSTEP =        7   TIME(PS) =    1050.004  TEMP(K) =   283.64  PRESS =     0.
>  NSTEP =        7   TIME(PS) =    1050.004  TEMP(K) =   284.14  PRESS =     0.
102c102
<  Etot   =        21.2750  EKtot   =        27.6183  EPtot      =        -6.3433
>  Etot   =        15.0882  EKtot   =        27.6676  EPtot      =       -12.5794
103c103
<  BOND   =         6.6985  ANGLE   =        16.1710  DIHED      =        26.0026
>  BOND   =         6.6704  ANGLE   =        16.1464  DIHED      =        26.0005
104c104
<  1-4 NB =         7.3251  1-4 EEL =       187.0186  VDWAALS    =        -3.0167
>  1-4 NB =         7.3214  1-4 EEL =       186.9954  VDWAALS    =        -3.0243
105c105
<  EELEC  =      -218.4577  EGB     =       -28.0847  RESTRAINT  =         0.
>  EELEC  =      -218.4353  EGB     =       -34.2539  RESTRAINT  =         0.
107c107
<  NSTEP =        8   TIME(PS) =    1050.004  TEMP(K) =   281.79  PRESS =     0.
>  NSTEP =        8   TIME(PS) =    1050.004  TEMP(K) =   282.63  PRESS =     0.
108c108
<  Etot   =        21.2752  EKtot   =        27.4382  EPtot      =        -6.1630
>  Etot   =        15.0881  EKtot   =        27.5201  EPtot      =       -12.4319
109c109
<  BOND   =         7.1480  ANGLE   =        15.9207  DIHED      =        26.0265
>  BOND   =         7.1127  ANGLE   =        15.8936  DIHED      =        26.0240
110c110
<  1-4 NB =         7.3407  1-4 EEL =       186.7715  VDWAALS    =        -3.0370
>  1-4 NB =         7.3359  1-4 EEL =       186.7415  VDWAALS    =        -3.0467
111c111
<  EELEC  =      -218.1939  EGB     =       -28.1395  RESTRAINT  =         0.
>  EELEC  =      -218.1648  EGB     =       -34.3281  RESTRAINT  =         0.
113c113
<  NSTEP =        9   TIME(PS) =    1050.005  TEMP(K) =   282.70  PRESS =     0.
>  NSTEP =        9   TIME(PS) =    1050.005  TEMP(K) =   283.89  PRESS =     0.
114c114
<  Etot   =        21.2741  EKtot   =        27.5275  EPtot      =        -6.2534
>  Etot   =        15.0869  EKtot   =        27.6426  EPtot      =       -12.5557
115c115
<  BOND   =         7.4774  ANGLE   =        15.5824  DIHED      =        26.0407
>  BOND   =         7.4360  ANGLE   =        15.5568  DIHED      =        26.0379
116c116
<  1-4 NB =         7.3440  1-4 EEL =       186.5057  VDWAALS    =        -3.0809
>  1-4 NB =         7.3381  1-4 EEL =       186.4684  VDWAALS    =        -3.0927
117c117
<  EELEC  =      -217.9169  EGB     =       -28.2058  RESTRAINT  =         0.
>  EELEC  =      -217.8805  EGB     =       -34.4196  RESTRAINT  =         0.
119c119
<  NSTEP =       10   TIME(PS) =    1050.005  TEMP(K) =   286.21  PRESS =     0.
>  NSTEP =       10   TIME(PS) =    1050.005  TEMP(K) =   287.71  PRESS =     0.
120c120
<  Etot   =        21.2718  EKtot   =        27.8691  EPtot      =        -6.5973
>  Etot   =        15.0844  EKtot   =        28.0153  EPtot      =       -12.9308
121c121
<  BOND   =         7.6773  ANGLE   =        15.1794  DIHED      =        26.0440
>  BOND   =         7.6316  ANGLE   =        15.1606  DIHED      =        26.0410
122c122
<  1-4 NB =         7.3356  1-4 EEL =       186.2261  VDWAALS    =        -3.1452
>  1-4 NB =         7.3286  1-4 EEL =       186.1810  VDWAALS    =        -3.1590
123c123
<  EELEC  =      -217.6312  EGB     =       -28.2833  RESTRAINT  =         0.
>  EELEC  =      -217.5870  EGB     =       -34.5276  RESTRAINT  =         0.
125c125
<  NSTEP =       11   TIME(PS) =    1050.006  TEMP(K) =   291.95  PRESS =     0.
>  NSTEP =       11   TIME(PS) =    1050.006  TEMP(K) =   293.72  PRESS =     0.
126c126
<  Etot   =        21.2686  EKtot   =        28.4278  EPtot      =        -7.1592
>  Etot   =        15.0811  EKtot   =        28.6003  EPtot      =       -13.5192
127c127
<  BOND   =         7.7490  ANGLE   =        14.7403  DIHED      =        26.0357
>  BOND   =         7.7017  ANGLE   =        14.7348  DIHED      =        26.0328
128c128
<  1-4 NB =         7.3164  1-4 EEL =       185.9377  VDWAALS    =        -3.2259
>  1-4 NB =         7.3083  1-4 EEL =       185.8846  VDWAALS    =        -3.2415
129c129
<  EELEC  =      -217.3416  EGB     =       -28.3707  RESTRAINT  =         0.
>  EELEC  =      -217.2893  EGB     =       -34.6505  RESTRAINT  =         0.
131c131
<  NSTEP =       12   TIME(PS) =    1050.006  TEMP(K) =   299.40  PRESS =     0.
>  NSTEP =       12   TIME(PS) =    1050.006  TEMP(K) =   301.37  PRESS =     0.
132c132
<  Etot   =        21.2648  EKtot   =        29.1533  EPtot      =        -7.8885
>  Etot   =        15.0772  EKtot   =        29.3453  EPtot      =       -14.2681
133c133
<  BOND   =         7.7047  ANGLE   =        14.2964  DIHED      =        26.0152
>  BOND   =         7.6592  ANGLE   =        14.3112  DIHED      =        26.0126
134c134
<  1-4 NB =         7.2873  1-4 EEL =       185.6457  VDWAALS    =        -3.3183
>  1-4 NB =         7.2782  1-4 EEL =       185.5846  VDWAALS    =        -3.3354
135c135
<  EELEC  =      -217.0530  EGB     =       -28.4666  RESTRAINT  =         0.
>  EELEC  =      -216.9923  EGB     =       -34.7862  RESTRAINT  =         0.
137c137
<  NSTEP =       13   TIME(PS) =    1050.007  TEMP(K) =   307.94  PRESS =     0.
>  NSTEP =       13   TIME(PS) =    1050.007  TEMP(K) =   310.03  PRESS =     0.
138c138
<  Etot   =        21.2606  EKtot   =        29.9851  EPtot      =        -8.7245
>  Etot   =        15.0730  EKtot   =        30.1883  EPtot      =       -15.1153
139c139
<  BOND   =         7.5662  ANGLE   =        13.8787  DIHED      =        25.9826
>  BOND   =         7.5263  ANGLE   =        13.9209  DIHED      =        25.9805
140c140
<  1-4 NB =         7.2497  1-4 EEL =       185.3555  VDWAALS    =        -3.4176
>  1-4 NB =         7.2397  1-4 EEL =       185.2864  VDWAALS    =        -3.4360
141c141
<  EELEC  =      -216.7702  EGB     =       -28.5693  RESTRAINT  =         0.
>  EELEC  =      -216.7011  EGB     =       -34.9321  RESTRAINT  =         0.
143c143
<  NSTEP =       14   TIME(PS) =    1050.007  TEMP(K) =   316.90  PRESS =     0.
>  NSTEP =       14   TIME(PS) =    1050.007  TEMP(K) =   319.01  PRESS =     0.
144c144
<  Etot   =        21.2565  EKtot   =        30.8573  EPtot      =        -9.6008
>  Etot   =        15.0689  EKtot   =        31.0629  EPtot      =       -15.9940
145c145
<  BOND   =         7.3624  ANGLE   =        13.5156  DIHED      =        25.9381
>  BOND   =         7.3324  ANGLE   =        13.5918  DIHED      =        25.9367
146c146
<  1-4 NB =         7.2050  1-4 EEL =       185.0720  VDWAALS    =        -3.5195
>  1-4 NB =         7.1942  1-4 EEL =       184.9952  VDWAALS    =        -3.5389
147c147
<  EELEC  =      -216.4980  EGB     =       -28.6764  RESTRAINT  =         0.
>  EELEC  =      -216.4204  EGB     =       -35.0850  RESTRAINT  =         0.
149c149
<  NSTEP =       15   TIME(PS) =    1050.008  TEMP(K) =   325.60  PRESS =     0.
>  NSTEP =       15   TIME(PS) =    1050.008  TEMP(K) =   327.65  PRESS =     0.
150c150
<  Etot   =        21.2528  EKtot   =        31.7045  EPtot      =       -10.4518
>  Etot   =        15.0652  EKtot   =        31.9039  EPtot      =       -16.8387
151c151
<  BOND   =         7.1275  ANGLE   =        13.2302  DIHED      =        25.8822
>  BOND   =         7.1116  ANGLE   =        13.3456  DIHED      =        25.8818
152c152
<  1-4 NB =         7.1545  1-4 EEL =       184.8001  VDWAALS    =        -3.6201
>  1-4 NB =         7.1430  1-4 EEL =       184.7157  VDWAALS    =        -3.6402
153c153
<  EELEC  =      -216.2405  EGB     =       -28.7856  RESTRAINT  =         0.
>  EELEC  =      -216.1545  EGB     =       -35.2417  RESTRAINT  =         0.
155c155
<  NSTEP =       16   TIME(PS) =    1050.008  TEMP(K) =   333.43  PRESS =     0.
>  NSTEP =       16   TIME(PS) =    1050.008  TEMP(K) =   335.34  PRESS =     0.
156c156
<  Etot   =        21.2497  EKtot   =        32.4672  EPtot      =       -11.2175
>  Etot   =        15.0622  EKtot   =        32.6525  EPtot      =       -17.5903
157c157
<  BOND   =         6.8966  ANGLE   =        13.0383  DIHED      =        25.8161
>  BOND   =         6.8988  ANGLE   =        13.1965  DIHED      =        25.8168
158c158
<  1-4 NB =         7.0998  1-4 EEL =       184.5441  VDWAALS    =        -3.7160
>  1-4 NB =         7.0877  1-4 EEL =       184.4527  VDWAALS    =        -3.7366
159c159
<  EELEC  =      -216.0017  EGB     =       -28.8946  RESTRAINT  =         0.
>  EELEC  =      -215.9075  EGB     =       -35.3987  RESTRAINT  =         0.
161c161
<  NSTEP =       17   TIME(PS) =    1050.009  TEMP(K) =   339.89  PRESS =     0.
>  NSTEP =       17   TIME(PS) =    1050.009  TEMP(K) =   341.59  PRESS =     0.
162c162
<  Etot   =        21.2475  EKtot   =        33.0960  EPtot      =       -11.8485
>  Etot   =        15.0602  EKtot   =        33.2612  EPtot      =       -18.2010
163c163
<  BOND   =         6.7033  ANGLE   =        12.9474  DIHED      =        25.7407
>  BOND   =         6.7271  ANGLE   =        13.1498  DIHED      =        25.7427
164c164
<  1-4 NB =         7.0425  1-4 EEL =       184.3080  VDWAALS    =        -3.8048
>  1-4 NB =         7.0299  1-4 EEL =       184.2101  VDWAALS    =        -3.8257
165c165
<  EELEC  =      -215.7849  EGB     =       -29.0007  RESTRAINT  =         0.
>  EELEC  =      -215.6828  EGB     =       -35.5521  RESTRAINT  =         0.
167c167
<  NSTEP =       18   TIME(PS) =    1050.009  TEMP(K) =   344.62  PRESS =     0.
>  NSTEP =       18   TIME(PS) =    1050.009  TEMP(K) =   346.07  PRESS =     0.
168c168
<  Etot   =        21.2464  EKtot   =        33.5563  EPtot      =       -12.3098
>  Etot   =        15.0592  EKtot   =        33.6973  EPtot      =       -18.6380
169c169
<  BOND   =         6.5764  ANGLE   =        12.9554  DIHED      =        25.6576
>  BOND   =         6.6245  ANGLE   =        13.2010  DIHED      =        25.6610
170c170
<  1-4 NB =         6.9843  1-4 EEL =       184.0953  VDWAALS    =        -3.8846
>  1-4 NB =         6.9713  1-4 EEL =       183.9914  VDWAALS    =        -3.9058
171c171
<  EELEC  =      -215.5928  EGB     =       -29.1014  RESTRAINT  =         0.
>  EELEC  =      -215.4830  EGB     =       -35.6984  RESTRAINT  =         0.
173c173
<  NSTEP =       19   TIME(PS) =    1050.010  TEMP(K) =   347.43  PRESS =     0.
>  NSTEP =       19   TIME(PS) =    1050.010  TEMP(K) =   348.61  PRESS =     0.
174c174
<  Etot   =        21.2465  EKtot   =        33.8304  EPtot      =       -12.5839
>  Etot   =        15.0594  EKtot   =        33.9454  EPtot      =       -18.8860
175c175
<  BOND   =         6.5369  ANGLE   =        13.0513  DIHED      =        25.5682
>  BOND   =         6.6110  ANGLE   =        13.3366  DIHED      =        25.5731
176c176
<  1-4 NB =         6.9270  1-4 EEL =       183.9087  VDWAALS    =        -3.9544
>  1-4 NB =         6.9137  1-4 EEL =       183.7995  VDWAALS    =        -3.9757
177c177
<  EELEC  =      -215.4274  EGB     =       -29.1943  RESTRAINT  =         0.
>  EELEC  =      -215.3103  EGB     =       -35.8340  RESTRAINT  =         0.
179c179
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   348.34  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   349.26  PRESS =     0.
180c180
<  Etot   =        21.2476  EKtot   =        33.9187  EPtot      =       -12.6711
>  Etot   =        15.0607  EKtot   =        34.0085  EPtot      =       -18.9478
181c181
<  BOND   =         6.5966  ANGLE   =        13.2157  DIHED      =        25.4743
>  BOND   =         6.6976  ANGLE   =        13.5347  DIHED      =        25.4807
182c182
<  1-4 NB =         6.8724  1-4 EEL =       183.7506  VDWAALS    =        -4.0133
>  1-4 NB =         6.8589  1-4 EEL =       183.6367  VDWAALS    =        -4.0347
183c183
<  EELEC  =      -215.2904  EGB     =       -29.2771  RESTRAINT  =         0.
>  EELEC  =      -215.1663  EGB     =       -35.9555  RESTRAINT  =         0.
186c186
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   312.84  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   313.87  PRESS =     0.
187c187
<  Etot   =        21.2613  EKtot   =        30.4618  EPtot      =        -9.2005
>  Etot   =        15.0742  EKtot   =        30.5620  EPtot      =       -15.4878
188c188
<  BOND   =         6.3612  ANGLE   =        14.7157  DIHED      =        25.8680
>  BOND   =         6.3548  ANGLE   =        14.7812  DIHED      =        25.8677
189c189
<  1-4 NB =         7.1752  1-4 EEL =       185.9863  VDWAALS    =        -3.3887
>  1-4 NB =         7.1681  1-4 EEL =       185.9345  VDWAALS    =        -3.4012
190c190
<  EELEC  =      -217.4654  EGB     =       -28.4530  RESTRAINT  =         0.
>  EELEC  =      -217.4122  EGB     =       -34.7807  RESTRAINT  =         0.
193c193
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =    23.09  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =    23.19  PRESS =     0.
194c194
<  Etot   =         0.0103  EKtot   =         2.2483  EPtot      =         2.2583
>  Etot   =         0.0104  EKtot   =         2.2584  EPtot      =         2.2685
195c195
<  BOND   =         1.3642  ANGLE   =         1.3230  DIHED      =         0.1615
>  BOND   =         1.3551  ANGLE   =         1.2305  DIHED      =         0.1590
196c196
<  1-4 NB =         0.1436  1-4 EEL =         1.3984  VDWAALS    =         0.3270
>  1-4 NB =         0.1456  1-4 EEL =         1.4369  VDWAALS    =         0.3328
197c197
<  EELEC  =         1.4227  EGB     =         0.4401  RESTRAINT  =         0.
>  EELEC  =         1.4635  EGB     =         0.6187  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 6.19e+00 at line 132 field 3
### Maximum relative error in matching lines = 4.11e-01 at line 168 field 3
---------------------------------------
possible FAILURE:  check irest1_ntt0_igb8_ntc2.out.dif
/home/matthew/Amber/amber22/test/cuda/gb_ala3
74c74
<  NSTEP =        1   TIME(PS) =    1050.001  TEMP(K) =   337.60  PRESS =     0.
>  NSTEP =        1   TIME(PS) =    1050.001  TEMP(K) =   337.51  PRESS =     0.
75c75
<  Etot   =        21.0035  EKtot   =        32.8726  EPtot      =       -11.8690
>  Etot   =        16.0124  EKtot   =        32.8642  EPtot      =       -16.8518
78c78
<  EELEC  =      -219.5768  EGB     =       -28.2447  RESTRAINT  =         0.
>  EELEC  =      -219.5768  EGB     =       -33.2275  RESTRAINT  =         0.
80c80
<  NSTEP =        2   TIME(PS) =    1050.001  TEMP(K) =   326.25  PRESS =     0.
>  NSTEP =        2   TIME(PS) =    1050.001  TEMP(K) =   326.05  PRESS =     0.
81c81
<  Etot   =        21.0066  EKtot   =        31.7678  EPtot      =       -10.7613
>  Etot   =        16.0155  EKtot   =        31.7482  EPtot      =       -15.7328
82c82
<  BOND   =         3.5939  ANGLE   =        15.8912  DIHED      =        25.7840
>  BOND   =         3.5929  ANGLE   =        15.8902  DIHED      =        25.7839
83c83
<  1-4 NB =         7.0865  1-4 EEL =       187.8441  VDWAALS    =        -3.2751
>  1-4 NB =         7.0864  1-4 EEL =       187.8430  VDWAALS    =        -3.2754
84c84
<  EELEC  =      -219.4571  EGB     =       -28.2288  RESTRAINT  =         0.
>  EELEC  =      -219.4560  EGB     =       -33.1976  RESTRAINT  =         0.
86c86
<  NSTEP =        3   TIME(PS) =    1050.002  TEMP(K) =   314.89  PRESS =     0.
>  NSTEP =        3   TIME(PS) =    1050.002  TEMP(K) =   314.65  PRESS =     0.
87c87
<  Etot   =        21.0113  EKtot   =        30.6611  EPtot      =        -9.6498
>  Etot   =        16.0203  EKtot   =        30.6386  EPtot      =       -14.6183
88c88
<  BOND   =         4.2113  ANGLE   =        16.1222  DIHED      =        25.8361
>  BOND   =         4.2081  ANGLE   =        16.1184  DIHED      =        25.8358
89c89
<  1-4 NB =         7.1511  1-4 EEL =       187.7432  VDWAALS    =        -3.1819
>  1-4 NB =         7.1506  1-4 EEL =       187.7399  VDWAALS    =        -3.1830
90c90
<  EELEC  =      -219.3098  EGB     =       -28.2220  RESTRAINT  =         0.
>  EELEC  =      -219.3064  EGB     =       -33.1817  RESTRAINT  =         0.
92c92
<  NSTEP =        4   TIME(PS) =    1050.002  TEMP(K) =   304.26  PRESS =     0.
>  NSTEP =        4   TIME(PS) =    1050.002  TEMP(K) =   304.09  PRESS =     0.
93c93
<  Etot   =        21.0157  EKtot   =        29.6266  EPtot      =        -8.6109
>  Etot   =        16.0246  EKtot   =        29.6098  EPtot      =       -13.5852
94c94
<  BOND   =         4.8669  ANGLE   =        16.2852  DIHED      =        25.8852
>  BOND   =         4.8603  ANGLE   =        16.2768  DIHED      =        25.8847
95c95
<  1-4 NB =         7.2095  1-4 EEL =       187.6092  VDWAALS    =        -3.1055
>  1-4 NB =         7.2085  1-4 EEL =       187.6026  VDWAALS    =        -3.1079
96c96
<  EELEC  =      -219.1357  EGB     =       -28.2257  RESTRAINT  =         0.
>  EELEC  =      -219.1290  EGB     =       -33.1813  RESTRAINT  =         0.
98c98
<  NSTEP =        5   TIME(PS) =    1050.003  TEMP(K) =   295.10  PRESS =     0.
>  NSTEP =        5   TIME(PS) =    1050.003  TEMP(K) =   295.07  PRESS =     0.
99c99
<  Etot   =        21.0194  EKtot   =        28.7347  EPtot      =        -7.7153
>  Etot   =        16.0282  EKtot   =        28.7319  EPtot      =       -12.7037
100c100
<  BOND   =         5.5228  ANGLE   =        16.3560  DIHED      =        25.9301
>  BOND   =         5.5118  ANGLE   =        16.3417  DIHED      =        25.9292
101c101
<  1-4 NB =         7.2596  1-4 EEL =       187.4433  VDWAALS    =        -3.0501
>  1-4 NB =         7.2579  1-4 EEL =       187.4325  VDWAALS    =        -3.0540
102c102
<  EELEC  =      -218.9363  EGB     =       -28.2407  RESTRAINT  =         0.
>  EELEC  =      -218.9253  EGB     =       -33.1975  RESTRAINT  =         0.
104c104
<  NSTEP =        6   TIME(PS) =    1050.003  TEMP(K) =   288.01  PRESS =     0.
>  NSTEP =        6   TIME(PS) =    1050.003  TEMP(K) =   288.20  PRESS =     0.
105c105
<  Etot   =        21.0221  EKtot   =        28.0441  EPtot      =        -7.0220
>  Etot   =        16.0308  EKtot   =        28.0624  EPtot      =       -12.0317
106c106
<  BOND   =         6.1412  ANGLE   =        16.3202  DIHED      =        25.9692
>  BOND   =         6.1250  ANGLE   =        16.2995  DIHED      =        25.9680
107c107
<  1-4 NB =         7.2996  1-4 EEL =       187.2479  VDWAALS    =        -3.0185
>  1-4 NB =         7.2970  1-4 EEL =       187.2320  VDWAALS    =        -3.0243
108c108
<  EELEC  =      -218.7138  EGB     =       -28.2679  RESTRAINT  =         0.
>  EELEC  =      -218.6975  EGB     =       -33.2314  RESTRAINT  =         0.
110c110
<  NSTEP =        7   TIME(PS) =    1050.004  TEMP(K) =   283.43  PRESS =     0.
>  NSTEP =        7   TIME(PS) =    1050.004  TEMP(K) =   283.88  PRESS =     0.
111c111
<  Etot   =        21.0235  EKtot   =        27.5979  EPtot      =        -6.5744
>  Etot   =        16.0321  EKtot   =        27.6425  EPtot      =       -11.6104
112c112
<  BOND   =         6.6876  ANGLE   =        16.1737  DIHED      =        26.0013
>  BOND   =         6.6659  ANGLE   =        16.1473  DIHED      =        25.9997
113c113
<  1-4 NB =         7.3282  1-4 EEL =       187.0258  VDWAALS    =        -3.0123
>  1-4 NB =         7.3246  1-4 EEL =       187.0041  VDWAALS    =        -3.0202
114c114
<  EELEC  =      -218.4709  EGB     =       -28.3078  RESTRAINT  =         0.
>  EELEC  =      -218.4486  EGB     =       -33.2834  RESTRAINT  =         0.
116c116
<  NSTEP =        8   TIME(PS) =    1050.004  TEMP(K) =   281.60  PRESS =     0.
>  NSTEP =        8   TIME(PS) =    1050.004  TEMP(K) =   282.35  PRESS =     0.
117c117
<  Etot   =        21.0237  EKtot   =        27.4197  EPtot      =        -6.3961
>  Etot   =        16.0320  EKtot   =        27.4935  EPtot      =       -11.4615
118c118
<  BOND   =         7.1338  ANGLE   =        15.9227  DIHED      =        26.0248
>  BOND   =         7.1070  ANGLE   =        15.8928  DIHED      =        26.0230
119c119
<  1-4 NB =         7.3447  1-4 EEL =       186.7809  VDWAALS    =        -3.0313
>  1-4 NB =         7.3402  1-4 EEL =       186.7527  VDWAALS    =        -3.0414
120c120
<  EELEC  =      -218.2112  EGB     =       -28.3605  RESTRAINT  =         0.
>  EELEC  =      -218.1821  EGB     =       -33.3536  RESTRAINT  =         0.
122c122
<  NSTEP =        9   TIME(PS) =    1050.005  TEMP(K) =   282.55  PRESS =     0.
>  NSTEP =        9   TIME(PS) =    1050.005  TEMP(K) =   283.61  PRESS =     0.
123c123
<  Etot   =        21.0225  EKtot   =        27.5126  EPtot      =        -6.4901
>  Etot   =        16.0307  EKtot   =        27.6160  EPtot      =       -11.5852
124c124
<  BOND   =         7.4601  ANGLE   =        15.5827  DIHED      =        26.0385
>  BOND   =         7.4292  ANGLE   =        15.5530  DIHED      =        26.0365
125c125
<  1-4 NB =         7.3492  1-4 EEL =       186.5176  VDWAALS    =        -3.0738
>  1-4 NB =         7.3436  1-4 EEL =       186.4823  VDWAALS    =        -3.0861
126c126
<  EELEC  =      -217.9387  EGB     =       -28.4257  RESTRAINT  =         0.
>  EELEC  =      -217.9021  EGB     =       -33.4415  RESTRAINT  =         0.
128c128
<  NSTEP =       10   TIME(PS) =    1050.005  TEMP(K) =   286.11  PRESS =     0.
>  NSTEP =       10   TIME(PS) =    1050.005  TEMP(K) =   287.45  PRESS =     0.
129c129
<  Etot   =        21.0202  EKtot   =        27.8593  EPtot      =        -6.8391
>  Etot   =        16.0283  EKtot   =        27.9900  EPtot      =       -11.9617
130c130
<  BOND   =         7.6574  ANGLE   =        15.1771  DIHED      =        26.0413
>  BOND   =         7.6239  ANGLE   =        15.1526  DIHED      =        26.0392
131c131
<  1-4 NB =         7.3420  1-4 EEL =       186.2405  VDWAALS    =        -3.1368
>  1-4 NB =         7.3353  1-4 EEL =       186.1979  VDWAALS    =        -3.1512
132c132
<  EELEC  =      -217.6578  EGB     =       -28.5028  RESTRAINT  =         0.
>  EELEC  =      -217.6133  EGB     =       -33.5461  RESTRAINT  =         0.
134c134
<  NSTEP =       11   TIME(PS) =    1050.006  TEMP(K) =   291.91  PRESS =     0.
>  NSTEP =       11   TIME(PS) =    1050.006  TEMP(K) =   293.49  PRESS =     0.
135c135
<  Etot   =        21.0170  EKtot   =        28.4240  EPtot      =        -7.4070
>  Etot   =        16.0250  EKtot   =        28.5777  EPtot      =       -12.5527
136c136
<  BOND   =         7.7274  ANGLE   =        14.7344  DIHED      =        26.0325
>  BOND   =         7.6935  ANGLE   =        14.7214  DIHED      =        26.0304
137c137
<  1-4 NB =         7.3241  1-4 EEL =       185.9547  VDWAALS    =        -3.2163
>  1-4 NB =         7.3163  1-4 EEL =       185.9045  VDWAALS    =        -3.2325
138c138
<  EELEC  =      -217.3732  EGB     =       -28.5907  RESTRAINT  =         0.
>  EELEC  =      -217.3204  EGB     =       -33.6660  RESTRAINT  =         0.
140c140
<  NSTEP =       12   TIME(PS) =    1050.006  TEMP(K) =   299.43  PRESS =     0.
>  NSTEP =       12   TIME(PS) =    1050.006  TEMP(K) =   301.18  PRESS =     0.
141c141
<  Etot   =        21.0131  EKtot   =        29.1560  EPtot      =        -8.1429
>  Etot   =        16.0210  EKtot   =        29.3264  EPtot      =       -13.3054
142c142
<  BOND   =         7.6827  ANGLE   =        14.2862  DIHED      =        26.0116
>  BOND   =         7.6511  ANGLE   =        14.2913  DIHED      =        26.0097
143c143
<  1-4 NB =         7.2964  1-4 EEL =       185.6655  VDWAALS    =        -3.3075
>  1-4 NB =         7.2877  1-4 EEL =       185.6076  VDWAALS    =        -3.3253
144c144
<  EELEC  =      -217.0899  EGB     =       -28.6879  RESTRAINT  =         0.
>  EELEC  =      -217.0285  EGB     =       -33.7990  RESTRAINT  =         0.
146c146
<  NSTEP =       13   TIME(PS) =    1050.007  TEMP(K) =   308.03  PRESS =     0.
>  NSTEP =       13   TIME(PS) =    1050.007  TEMP(K) =   309.88  PRESS =     0.
147c147
<  Etot   =        21.0089  EKtot   =        29.9941  EPtot      =        -8.9851
>  Etot   =        16.0168  EKtot   =        30.1739  EPtot      =       -14.1571
148c148
<  BOND   =         7.5452  ANGLE   =        13.8636  DIHED      =        25.9785
>  BOND   =         7.5190  ANGLE   =        13.8937  DIHED      =        25.9770
149c149
<  1-4 NB =         7.2603  1-4 EEL =       185.3781  VDWAALS    =        -3.4058
>  1-4 NB =         7.2506  1-4 EEL =       185.3124  VDWAALS    =        -3.4249
150c150
<  EELEC  =      -216.8125  EGB     =       -28.7925  RESTRAINT  =         0.
>  EELEC  =      -216.7424  EGB     =       -33.9426  RESTRAINT  =         0.
152c152
<  NSTEP =       14   TIME(PS) =    1050.007  TEMP(K) =   317.05  PRESS =     0.
>  NSTEP =       14   TIME(PS) =    1050.007  TEMP(K) =   318.91  PRESS =     0.
153c153
<  Etot   =        21.0048  EKtot   =        30.8719  EPtot      =        -9.8671
>  Etot   =        16.0126  EKtot   =        31.0533  EPtot      =       -15.0406
154c154
<  BOND   =         7.3443  ANGLE   =        13.4952  DIHED      =        25.9335
>  BOND   =         7.3267  ANGLE   =        13.5567  DIHED      =        25.9327
155c155
<  1-4 NB =         7.2170  1-4 EEL =       185.0976  VDWAALS    =        -3.5068
>  1-4 NB =         7.2065  1-4 EEL =       185.0243  VDWAALS    =        -3.5269
156c156
<  EELEC  =      -216.5458  EGB     =       -28.9022  RESTRAINT  =         0.
>  EELEC  =      -216.4669  EGB     =       -34.0937  RESTRAINT  =         0.
158c158
<  NSTEP =       15   TIME(PS) =    1050.008  TEMP(K) =   325.80  PRESS =     0.
>  NSTEP =       15   TIME(PS) =    1050.008  TEMP(K) =   327.60  PRESS =     0.
159c159
<  Etot   =        21.0010  EKtot   =        31.7236  EPtot      =       -10.7226
>  Etot   =        16.0089  EKtot   =        31.8988  EPtot      =       -15.8899
160c160
<  BOND   =         7.1141  ANGLE   =        13.2046  DIHED      =        25.8774
>  BOND   =         7.1083  ANGLE   =        13.3026  DIHED      =        25.8772
161c161
<  1-4 NB =         7.1680  1-4 EEL =       184.8286  VDWAALS    =        -3.6065
>  1-4 NB =         7.1568  1-4 EEL =       184.7479  VDWAALS    =        -3.6274
162c162
<  EELEC  =      -216.2940  EGB     =       -29.0148  RESTRAINT  =         0.
>  EELEC  =      -216.2063  EGB     =       -34.2490  RESTRAINT  =         0.
164c164
<  NSTEP =       16   TIME(PS) =    1050.008  TEMP(K) =   333.66  PRESS =     0.
>  NSTEP =       16   TIME(PS) =    1050.008  TEMP(K) =   335.32  PRESS =     0.
165c165
<  Etot   =        20.9979  EKtot   =        32.4889  EPtot      =       -11.4910
>  Etot   =        16.0059  EKtot   =        32.6513  EPtot      =       -16.6454
166c166
<  BOND   =         6.8898  ANGLE   =        13.0078  DIHED      =        25.8110
>  BOND   =         6.8987  ANGLE   =        13.1461  DIHED      =        25.8117
167c167
<  1-4 NB =         7.1149  1-4 EEL =       184.5757  VDWAALS    =        -3.7016
>  1-4 NB =         7.1029  1-4 EEL =       184.4879  VDWAALS    =        -3.7230
168c168
<  EELEC  =      -216.0610  EGB     =       -29.1276  RESTRAINT  =         0.
>  EELEC  =      -215.9646  EGB     =       -34.4051  RESTRAINT  =         0.
170c170
<  NSTEP =       17   TIME(PS) =    1050.009  TEMP(K) =   340.12  PRESS =     0.
>  NSTEP =       17   TIME(PS) =    1050.009  TEMP(K) =   341.60  PRESS =     0.
171c171
<  Etot   =        20.9957  EKtot   =        33.1185  EPtot      =       -12.1228
>  Etot   =        16.0039  EKtot   =        33.2628  EPtot      =       -17.2590
172c172
<  BOND   =         6.7049  ANGLE   =        12.9125  DIHED      =        25.7355
>  BOND   =         6.7309  ANGLE   =        13.0928  DIHED      =        25.7372
173c173
<  1-4 NB =         7.0591  1-4 EEL =       184.3427  VDWAALS    =        -3.7897
>  1-4 NB =         7.0466  1-4 EEL =       184.2483  VDWAALS    =        -3.8115
174c174
<  EELEC  =      -215.8499  EGB     =       -29.2379  RESTRAINT  =         0.
>  EELEC  =      -215.7450  EGB     =       -34.5582  RESTRAINT  =         0.
176c176
<  NSTEP =       18   TIME(PS) =    1050.009  TEMP(K) =   344.84  PRESS =     0.
>  NSTEP =       18   TIME(PS) =    1050.009  TEMP(K) =   346.10  PRESS =     0.
177c177
<  Etot   =        20.9946  EKtot   =        33.5775  EPtot      =       -12.5829
>  Etot   =        16.0029  EKtot   =        33.7003  EPtot      =       -17.6975
178c178
<  BOND   =         6.5878  ANGLE   =        12.9172  DIHED      =        25.6525
>  BOND   =         6.6327  ANGLE   =        13.1390  DIHED      =        25.6550
179c179
<  1-4 NB =         7.0024  1-4 EEL =       184.1332  VDWAALS    =        -3.8690
>  1-4 NB =         6.9893  1-4 EEL =       184.0326  VDWAALS    =        -3.8910
180c180
<  EELEC  =      -215.6637  EGB     =       -29.3433  RESTRAINT  =         0.
>  EELEC  =      -215.5504  EGB     =       -34.7048  RESTRAINT  =         0.
182c182
<  NSTEP =       19   TIME(PS) =    1050.010  TEMP(K) =   347.62  PRESS =     0.
>  NSTEP =       19   TIME(PS) =    1050.010  TEMP(K) =   348.65  PRESS =     0.
183c183
<  Etot   =        20.9947  EKtot   =        33.8485  EPtot      =       -12.8539
>  Etot   =        16.0031  EKtot   =        33.9485  EPtot      =       -17.9454
184c184
<  BOND   =         6.5591  ANGLE   =        13.0108  DIHED      =        25.5634
>  BOND   =         6.6241  ANGLE   =        13.2713  DIHED      =        25.5668
185c185
<  1-4 NB =         6.9466  1-4 EEL =       183.9499  VDWAALS    =        -3.9381
>  1-4 NB =         6.9331  1-4 EEL =       183.8436  VDWAALS    =        -3.9602
186c186
<  EELEC  =      -215.5042  EGB     =       -29.4412  RESTRAINT  =         0.
>  EELEC  =      -215.3829  EGB     =       -34.8412  RESTRAINT  =         0.
188c188
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   348.48  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   349.28  PRESS =     0.
189c189
<  Etot   =        20.9959  EKtot   =        33.9323  EPtot      =       -12.9364
>  Etot   =        16.0044  EKtot   =        34.0100  EPtot      =       -18.0056
190c190
<  BOND   =         6.6301  ANGLE   =        13.1741  DIHED      =        25.4700
>  BOND   =         6.7157  ANGLE   =        13.4682  DIHED      =        25.4743
191c191
<  1-4 NB =         6.8934  1-4 EEL =       183.7951  VDWAALS    =        -3.9965
>  1-4 NB =         6.8795  1-4 EEL =       183.6838  VDWAALS    =        -4.0187
192c192
<  EELEC  =      -215.3731  EGB     =       -29.5296  RESTRAINT  =         0.
>  EELEC  =      -215.2439  EGB     =       -34.9644  RESTRAINT  =         0.
195c195
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   312.84  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   313.74  PRESS =     0.
196c196
<  Etot   =        21.0096  EKtot   =        30.4616  EPtot      =        -9.4520
>  Etot   =        16.0180  EKtot   =        30.5500  EPtot      =       -14.5320
197c197
<  BOND   =         6.3555  ANGLE   =        14.7031  DIHED      =        25.8653
>  BOND   =         6.3537  ANGLE   =        14.7590  DIHED      =        25.8651
198c198
<  1-4 NB =         7.1836  1-4 EEL =       186.0042  VDWAALS    =        -3.3802
>  1-4 NB =         7.1766  1-4 EEL =       185.9546  VDWAALS    =        -3.3933
199c199
<  EELEC  =      -217.4988  EGB     =       -28.6847  RESTRAINT  =         0.
>  EELEC  =      -217.4444  EGB     =       -33.8033  RESTRAINT  =         0.
202c202
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =    23.22  PRESS =     0.
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =    23.30  PRESS =     0.
203c203
<  Etot   =         0.0103  EKtot   =         2.2609  EPtot      =         2.2710
>  Etot   =         0.0104  EKtot   =         2.2689  EPtot      =         2.2790
204c204
<  BOND   =         1.3589  ANGLE   =         1.3384  DIHED      =         0.1621
>  BOND   =         1.3536  ANGLE   =         1.2544  DIHED      =         0.1603
205c205
<  1-4 NB =         0.1397  1-4 EEL =         1.3842  VDWAALS    =         0.3222
>  1-4 NB =         0.1417  1-4 EEL =         1.4216  VDWAALS    =         0.3283
206c206
<  EELEC  =         1.3963  EGB     =         0.4440  RESTRAINT  =         0.
>  EELEC  =         1.4384  EGB     =         0.6053  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 4.99e+00 at line 153 field 3
### Maximum relative error in matching lines = 3.12e-01 at line 177 field 3
---------------------------------------
possible FAILURE:  check myoglobin_md_igb7.out.dif
/home/matthew/Amber/amber22/test/cuda/myoglobin
61c61
<  NSTEP =        1   TIME(PS) =       1.502  TEMP(K) =   305.34  PRESS =     0.
>  NSTEP =        1   TIME(PS) =       1.502  TEMP(K) =   305.16  PRESS =     0.
62c62
<  Etot   =      -819.2397  EKtot   =      1881.3075  EPtot      =     -2700.5472
>  Etot   =     -1603.2651  EKtot   =      1880.1714  EPtot      =     -3483.4365
65c65
<  EELEC  =      -382.5872  EGB     =    -12266.1876  RESTRAINT  =         0.
>  EELEC  =      -382.5872  EGB     =    -13049.0769  RESTRAINT  =         0.
67c67
<  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   324.93  PRESS =     0.
>  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   323.66  PRESS =     0.
68c68
<  Etot   =      -827.9209  EKtot   =      2001.9659  EPtot      =     -2829.8867
>  Etot   =     -1611.5640  EKtot   =      1994.1484  EPtot      =     -3605.7123
69c69
<  BOND   =       422.7090  ANGLE   =      1363.7046  DIHED      =       796.3460
>  BOND   =       421.3364  ANGLE   =      1365.2303  DIHED      =       796.0114
70c70
<  1-4 NB =       522.7309  1-4 EEL =      7882.9502  VDWAALS    =     -1158.8738
>  1-4 NB =       522.6535  1-4 EEL =      7885.1257  VDWAALS    =     -1158.6936
71c71
<  EELEC  =      -393.2813  EGB     =    -12266.1721  RESTRAINT  =         0.
>  EELEC  =      -390.2700  EGB     =    -13047.1058  RESTRAINT  =         0.
73c73
<  NSTEP =        3   TIME(PS) =       1.506  TEMP(K) =   321.71  PRESS =     0.
>  NSTEP =        3   TIME(PS) =       1.506  TEMP(K) =   319.32  PRESS =     0.
74c74
<  Etot   =      -825.1755  EKtot   =      1982.1181  EPtot      =     -2807.2936
>  Etot   =     -1608.4722  EKtot   =      1967.4238  EPtot      =     -3575.8961
75c75
<  BOND   =       439.6249  ANGLE   =      1392.6436  DIHED      =       795.4684
>  BOND   =       435.7066  ANGLE   =      1393.6170  DIHED      =       794.3967
76c76
<  1-4 NB =       521.0423  1-4 EEL =      7877.9520  VDWAALS    =     -1164.0700
>  1-4 NB =       520.7756  1-4 EEL =      7883.9717  VDWAALS    =     -1163.6853
77c77
<  EELEC  =      -400.8319  EGB     =    -12269.1229  RESTRAINT  =         0.
>  EELEC  =      -392.6312  EGB     =    -13048.0472  RESTRAINT  =         0.
79c79
<  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   301.34  PRESS =     0.
>  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   298.60  PRESS =     0.
80c80
<  Etot   =      -814.8118  EKtot   =      1856.6481  EPtot      =     -2671.4599
>  Etot   =     -1598.1326  EKtot   =      1839.7396  EPtot      =     -3437.8721
81c81
<  BOND   =       477.9667  ANGLE   =      1505.4473  DIHED      =       798.3709
>  BOND   =       470.8404  ANGLE   =      1500.8477  DIHED      =       796.0633
82c82
<  1-4 NB =       522.3138  1-4 EEL =      7867.6872  VDWAALS    =     -1165.4283
>  1-4 NB =       521.7241  1-4 EEL =      7878.3544  VDWAALS    =     -1164.9479
83c83
<  EELEC  =      -404.2340  EGB     =    -12273.5835  RESTRAINT  =         0.
>  EELEC  =      -389.6428  EGB     =    -13051.1112  RESTRAINT  =         0.
85c85
<  NSTEP =        5   TIME(PS) =       1.510  TEMP(K) =   286.43  PRESS =     0.
>  NSTEP =        5   TIME(PS) =       1.510  TEMP(K) =   284.04  PRESS =     0.
86c86
<  Etot   =      -808.7370  EKtot   =      1764.7594  EPtot      =     -2573.4964
>  Etot   =     -1592.4233  EKtot   =      1750.0514  EPtot      =     -3342.4747
87c87
<  BOND   =       496.5916  ANGLE   =      1594.7609  DIHED      =       803.8983
>  BOND   =       486.1961  ANGLE   =      1581.1954  DIHED      =       799.8291
88c88
<  1-4 NB =       523.6824  1-4 EEL =      7854.1284  VDWAALS    =     -1164.6376
>  1-4 NB =       522.6827  1-4 EEL =      7869.2997  VDWAALS    =     -1164.2449
89c89
<  EELEC  =      -404.1744  EGB     =    -12277.7460  RESTRAINT  =         0.
>  EELEC  =      -382.7757  EGB     =    -13054.6571  RESTRAINT  =         0.
91c91
<  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   290.54  PRESS =     0.
>  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   288.48  PRESS =     0.
92c92
<  Etot   =      -812.9937  EKtot   =      1790.0711  EPtot      =     -2603.0647
>  Etot   =     -1596.9138  EKtot   =      1777.4316  EPtot      =     -3374.3454
93c93
<  BOND   =       482.5042  ANGLE   =      1588.5372  DIHED      =       810.3138
>  BOND   =       469.3132  ANGLE   =      1568.0756  DIHED      =       803.9882
94c94
<  1-4 NB =       522.5183  1-4 EEL =      7839.6961  VDWAALS    =     -1163.9480
>  1-4 NB =       521.1258  1-4 EEL =      7858.4817  VDWAALS    =     -1163.8782
95c95
<  EELEC  =      -401.9651  EGB     =    -12280.7214  RESTRAINT  =         0.
>  EELEC  =      -373.8952  EGB     =    -13057.5566  RESTRAINT  =         0.
97c97
<  NSTEP =        7   TIME(PS) =       1.514  TEMP(K) =   304.74  PRESS =     0.
>  NSTEP =        7   TIME(PS) =       1.514  TEMP(K) =   302.46  PRESS =     0.
98c98
<  Etot   =      -821.5189  EKtot   =      1877.6149  EPtot      =     -2699.1338
>  Etot   =     -1605.3349  EKtot   =      1863.5189  EPtot      =     -3468.8538
99c99
<  BOND   =       460.9364  ANGLE   =      1520.5563  DIHED      =       816.8635
>  BOND   =       445.8515  ANGLE   =      1499.2346  DIHED      =       807.8167
100c100
<  1-4 NB =       519.8283  1-4 EEL =      7826.8759  VDWAALS    =     -1163.3655
>  1-4 NB =       518.2086  1-4 EEL =      7848.0322  VDWAALS    =     -1163.8037
101c101
<  EELEC  =      -398.6995  EGB     =    -12282.1292  RESTRAINT  =         0.
>  EELEC  =      -364.5128  EGB     =    -13059.6810  RESTRAINT  =         0.
103c103
<  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   310.80  PRESS =     0.
>  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   307.85  PRESS =     0.
104c104
<  Etot   =      -823.8382  EKtot   =      1914.9496  EPtot      =     -2738.7877
>  Etot   =     -1607.4282  EKtot   =      1896.7626  EPtot      =     -3504.1908
105c105
<  BOND   =       455.5794  ANGLE   =      1483.1723  DIHED      =       823.5662
>  BOND   =       439.8811  ANGLE   =      1465.9157  DIHED      =       811.3835
106c106
<  1-4 NB =       518.4427  1-4 EEL =      7817.8583  VDWAALS    =     -1160.4012
>  1-4 NB =       516.8915  1-4 EEL =      7840.2135  VDWAALS    =     -1161.3659
107c107
<  EELEC  =      -395.3811  EGB     =    -12281.6245  RESTRAINT  =         0.
>  EELEC  =      -355.8936  EGB     =    -13061.2165  RESTRAINT  =         0.
109c109
<  NSTEP =        9   TIME(PS) =       1.518  TEMP(K) =   303.45  PRESS =     0.
>  NSTEP =        9   TIME(PS) =       1.518  TEMP(K) =   299.88  PRESS =     0.
110c110
<  Etot   =      -818.3176  EKtot   =      1869.6169  EPtot      =     -2687.9344
>  Etot   =     -1601.8170  EKtot   =      1847.6517  EPtot      =     -3449.4687
111c111
<  BOND   =       457.7830  ANGLE   =      1519.0067  DIHED      =       830.0973
>  BOND   =       443.1852  ANGLE   =      1506.6151  DIHED      =       814.4859
112c112
<  1-4 NB =       519.0970  1-4 EEL =      7814.0418  VDWAALS    =     -1155.6423
>  1-4 NB =       517.9137  1-4 EEL =      7836.7996  VDWAALS    =     -1157.0525
113c113
<  EELEC  =      -393.2649  EGB     =    -12279.0531  RESTRAINT  =         0.
>  EELEC  =      -349.2996  EGB     =    -13062.1160  RESTRAINT  =         0.
115c115
<  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   294.17  PRESS =     0.
>  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   290.29  PRESS =     0.
116c116
<  Etot   =      -813.0428  EKtot   =      1812.4645  EPtot      =     -2625.5073
>  Etot   =     -1596.5603  EKtot   =      1788.5332  EPtot      =     -3385.0936
117c117
<  BOND   =       447.0891  ANGLE   =      1576.6419  DIHED      =       835.4528
>  BOND   =       435.4034  ANGLE   =      1566.9440  DIHED      =       816.3805
118c118
<  1-4 NB =       520.3865  1-4 EEL =      7815.5325  VDWAALS    =     -1152.3478
>  1-4 NB =       519.7381  1-4 EEL =      7838.3693  VDWAALS    =     -1154.0688
119c119
<  EELEC  =      -393.5616  EGB     =    -12274.7006  RESTRAINT  =         0.
>  EELEC  =      -345.7398  EGB     =    -13062.1203  RESTRAINT  =         0.
121c121
<  NSTEP =       11   TIME(PS) =       1.522  TEMP(K) =   294.44  PRESS =     0.
>  NSTEP =       11   TIME(PS) =       1.522  TEMP(K) =   290.52  PRESS =     0.
122c122
<  Etot   =      -814.1068  EKtot   =      1814.1336  EPtot      =     -2628.2404
>  Etot   =     -1597.6501  EKtot   =      1789.9747  EPtot      =     -3387.6247
123c123
<  BOND   =       428.0616  ANGLE   =      1580.2851  DIHED      =       838.8299
>  BOND   =       420.1947  ANGLE   =      1570.4008  DIHED      =       816.6076
124c124
<  1-4 NB =       521.4158  1-4 EEL =      7820.9967  VDWAALS    =     -1151.5734
>  1-4 NB =       521.3951  1-4 EEL =      7843.9495  VDWAALS    =     -1153.4343
125c125
<  EELEC  =      -396.7474  EGB     =    -12269.5087  RESTRAINT  =         0.
>  EELEC  =      -345.4346  EGB     =    -13061.3036  RESTRAINT  =         0.
127c127
<  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   302.38  PRESS =     0.
>  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   298.63  PRESS =     0.
128c128
<  Etot   =      -818.7344  EKtot   =      1863.0665  EPtot      =     -2681.8009
>  Etot   =     -1602.3875  EKtot   =      1839.9750  EPtot      =     -3442.3625
129c129
<  BOND   =       425.3211  ANGLE   =      1521.4661  DIHED      =       840.4454
>  BOND   =       420.5673  ANGLE   =      1509.1729  DIHED      =       815.6428
130c130
<  1-4 NB =       522.4190  1-4 EEL =      7828.1446  VDWAALS    =     -1152.6957
>  1-4 NB =       523.1755  1-4 EEL =      7851.3359  VDWAALS    =     -1154.5275
131c131
<  EELEC  =      -402.1163  EGB     =    -12264.7851  RESTRAINT  =         0.
>  EELEC  =      -347.5316  EGB     =    -13060.1979  RESTRAINT  =         0.
133c133
<  NSTEP =       13   TIME(PS) =       1.526  TEMP(K) =   307.93  PRESS =     0.
>  NSTEP =       13   TIME(PS) =       1.526  TEMP(K) =   304.37  PRESS =     0.
134c134
<  Etot   =      -821.1645  EKtot   =      1897.2472  EPtot      =     -2718.4116
>  Etot   =     -1604.8938  EKtot   =      1875.3117  EPtot      =     -3480.2055
135c135
<  BOND   =       445.1036  ANGLE   =      1462.8197  DIHED      =       841.4285
>  BOND   =       441.6229  ANGLE   =      1447.5690  DIHED      =       814.7521
136c136
<  1-4 NB =       523.3737  1-4 EEL =      7834.6451  VDWAALS    =     -1155.5724
>  1-4 NB =       525.1569  1-4 EEL =      7857.9916  VDWAALS    =     -1157.2657
137c137
<  EELEC  =      -408.2393  EGB     =    -12261.9705  RESTRAINT  =         0.
>  EELEC  =      -350.5942  EGB     =    -13059.4382  RESTRAINT  =         0.
139c139
<  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   305.37  PRESS =     0.
>  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   301.76  PRESS =     0.
140c140
<  Etot   =      -819.7276  EKtot   =      1881.4710  EPtot      =     -2701.1986
>  Etot   =     -1603.5149  EKtot   =      1859.2535  EPtot      =     -3462.7685
141c141
<  BOND   =       463.8483  ANGLE   =      1463.8892  DIHED      =       843.0849
>  BOND   =       459.7449  ANGLE   =      1446.7630  DIHED      =       815.3376
142c142
<  1-4 NB =       523.9233  1-4 EEL =      7838.9364  VDWAALS    =     -1159.6448
>  1-4 NB =       527.0182  1-4 EEL =      7861.9862  VDWAALS    =     -1161.2340
143c143
<  EELEC  =      -413.8987  EGB     =    -12261.3372  RESTRAINT  =         0.
>  EELEC  =      -353.4861  EGB     =    -13058.8983  RESTRAINT  =         0.
145c145
<  NSTEP =       15   TIME(PS) =       1.530  TEMP(K) =   297.51  PRESS =     0.
>  NSTEP =       15   TIME(PS) =       1.530  TEMP(K) =   293.58  PRESS =     0.
146c146
<  Etot   =      -816.8204  EKtot   =      1833.0551  EPtot      =     -2649.8756
>  Etot   =     -1600.4901  EKtot   =      1808.8272  EPtot      =     -3409.3174
147c147
<  BOND   =       461.2298  ANGLE   =      1522.3490  DIHED      =       845.7353
>  BOND   =       455.3427  ANGLE   =      1504.3960  DIHED      =       817.8494
148c148
<  1-4 NB =       524.0822  1-4 EEL =      7840.5052  VDWAALS    =     -1163.0705
>  1-4 NB =       528.6564  1-4 EEL =      7862.5353  VDWAALS    =     -1164.7285
149c149
<  EELEC  =      -418.5226  EGB     =    -12262.1839  RESTRAINT  =         0.
>  EELEC  =      -355.7462  EGB     =    -13057.6226  RESTRAINT  =         0.
151c151
<  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   291.10  PRESS =     0.
>  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   286.79  PRESS =     0.
152c152
<  Etot   =      -814.6842  EKtot   =      1793.5533  EPtot      =     -2608.2375
>  Etot   =     -1598.2834  EKtot   =      1766.9903  EPtot      =     -3365.2736
153c153
<  BOND   =       447.2996  ANGLE   =      1582.8445  DIHED      =       848.2037
>  BOND   =       439.4421  ANGLE   =      1563.4846  DIHED      =       821.1900
154c154
<  1-4 NB =       523.5252  1-4 EEL =      7839.7321  VDWAALS    =     -1164.7188
>  1-4 NB =       529.4826  1-4 EEL =      7860.0549  VDWAALS    =     -1166.7070
155c155
<  EELEC  =      -422.0700  EGB     =    -12263.0539  RESTRAINT  =         0.
>  EELEC  =      -357.4217  EGB     =    -13054.7991  RESTRAINT  =         0.
157c157
<  NSTEP =       17   TIME(PS) =       1.534  TEMP(K) =   291.08  PRESS =     0.
>  NSTEP =       17   TIME(PS) =       1.534  TEMP(K) =   286.51  PRESS =     0.
158c158
<  Etot   =      -814.7731  EKtot   =      1793.4438  EPtot      =     -2608.2169
>  Etot   =     -1598.4313  EKtot   =      1765.2560  EPtot      =     -3363.6873
159c159
<  BOND   =       445.6451  ANGLE   =      1591.7292  DIHED      =       848.8425
>  BOND   =       436.2313  ANGLE   =      1569.7672  DIHED      =       823.6169
160c160
<  1-4 NB =       521.2299  1-4 EEL =      7837.5516  VDWAALS    =     -1165.5174
>  1-4 NB =       528.3244  1-4 EEL =      7855.8715  VDWAALS    =     -1168.1201
161c161
<  EELEC  =      -424.7840  EGB     =    -12262.9136  RESTRAINT  =         0.
>  EELEC  =      -358.7799  EGB     =    -13050.5986  RESTRAINT  =         0.
163c163
<  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   297.06  PRESS =     0.
>  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   292.24  PRESS =     0.
164c164
<  Etot   =      -817.3070  EKtot   =      1830.2715  EPtot      =     -2647.5785
>  Etot   =     -1601.0426  EKtot   =      1800.5613  EPtot      =     -3401.6039
165c165
<  BOND   =       460.4734  ANGLE   =      1547.4609  DIHED      =       847.4378
>  BOND   =       449.6726  ANGLE   =      1523.3396  DIHED      =       824.6367
166c166
<  1-4 NB =       516.9872  1-4 EEL =      7835.0948  VDWAALS    =     -1166.5314
>  1-4 NB =       524.9710  1-4 EEL =      7851.7073  VDWAALS    =     -1169.9140
167c167
<  EELEC  =      -426.9797  EGB     =    -12261.5214  RESTRAINT  =         0.
>  EELEC  =      -360.1056  EGB     =    -13045.9115  RESTRAINT  =         0.
169c169
<  NSTEP =       19   TIME(PS) =       1.538  TEMP(K) =   303.31  PRESS =     0.
>  NSTEP =       19   TIME(PS) =       1.538  TEMP(K) =   298.13  PRESS =     0.
170c170
<  Etot   =      -820.1405  EKtot   =      1868.8000  EPtot      =     -2688.9405
>  Etot   =     -1603.8080  EKtot   =      1836.8533  EPtot      =     -3440.6613
171c171
<  BOND   =       474.1812  ANGLE   =      1500.5572  DIHED      =       845.7189
>  BOND   =       461.3714  ANGLE   =      1476.1929  DIHED      =       825.6820
172c172
<  1-4 NB =       512.8292  1-4 EEL =      7833.2661  VDWAALS    =     -1167.2005
>  1-4 NB =       521.4664  1-4 EEL =      7849.0038  VDWAALS    =     -1171.2471
173c173
<  EELEC  =      -428.8647  EGB     =    -12259.4279  RESTRAINT  =         0.
>  EELEC  =      -361.4953  EGB     =    -13041.6355  RESTRAINT  =         0.
175c175
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   303.66  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   298.11  PRESS =     0.
176c176
<  Etot   =      -820.4753  EKtot   =      1870.9064  EPtot      =     -2691.3817
>  Etot   =     -1604.0270  EKtot   =      1836.7268  EPtot      =     -3440.7537
177c177
<  BOND   =       474.7742  ANGLE   =      1499.3323  DIHED      =       845.5093
>  BOND   =       458.9648  ANGLE   =      1475.7727  DIHED      =       828.3225
178c178
<  1-4 NB =       511.2024  1-4 EEL =      7832.3409  VDWAALS    =     -1166.8937
>  1-4 NB =       520.3405  1-4 EEL =      7848.2999  VDWAALS    =     -1171.2752
179c179
<  EELEC  =      -430.2438  EGB     =    -12257.4034  RESTRAINT  =         0.
>  EELEC  =      -362.5819  EGB     =    -13038.5971  RESTRAINT  =         0.
182c182
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   301.86  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   298.52  PRESS =     0.
183c183
<  Etot   =      -818.1765  EKtot   =      1859.8732  EPtot      =     -2678.0497
>  Etot   =     -1601.8220  EKtot   =      1839.2581  EPtot      =     -3441.0801
184c184
<  BOND   =       455.6497  ANGLE   =      1513.0895  DIHED      =       827.7882
>  BOND   =       446.8570  ANGLE   =      1498.9560  DIHED      =       812.2072
185c185
<  1-4 NB =       520.8991  1-4 EEL =      7840.9790  VDWAALS    =     -1160.6754
>  1-4 NB =       522.9326  1-4 EEL =      7858.1514  VDWAALS    =     -1162.0785
186c186
<  EELEC  =      -407.0224  EGB     =    -12268.7573  RESTRAINT  =         0.
>  EELEC  =      -364.0213  EGB     =    -13054.0845  RESTRAINT  =         0.
189c189
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =     9.59  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =    10.11  PRESS =     0.
190c190
<  Etot   =         4.5038  EKtot   =        59.0709  EPtot      =        63.3574
>  Etot   =         4.4941  EKtot   =        62.3195  EPtot      =        66.4768
191c191
<  BOND   =        19.0050  ANGLE   =        63.7017  DIHED      =        19.5522
>  BOND   =        17.0264  ANGLE   =        59.4490  DIHED      =        10.3314
192c192
<  1-4 NB =         3.6912  1-4 EEL =        20.6970  VDWAALS    =         5.4173
>  1-4 NB =         3.6173  1-4 EEL =        14.6003  VDWAALS    =         5.8663
193c193
<  EELEC  =        13.6164  EGB     =         7.8804  RESTRAINT  =         0.
>  EELEC  =        15.2432  EGB     =         6.9673  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 7.84e+02 at line 62 field 3
### Maximum relative error in matching lines = 9.69e-01 at line 86 field 3
---------------------------------------
possible FAILURE:  check myoglobin_md_igb8.out.dif
/home/matthew/Amber/amber22/test/cuda/myoglobin
70c70
<  NSTEP =        1   TIME(PS) =       1.502  TEMP(K) =   305.28  PRESS =     0.
>  NSTEP =        1   TIME(PS) =       1.502  TEMP(K) =   305.13  PRESS =     0.
71c71
<  Etot   =     -1169.5941  EKtot   =      1880.9096  EPtot      =     -3050.5037
>  Etot   =     -1828.2933  EKtot   =      1880.0069  EPtot      =     -3708.3003
74c74
<  EELEC  =      -382.5872  EGB     =    -12616.1441  RESTRAINT  =         0.
>  EELEC  =      -382.5872  EGB     =    -13273.9407  RESTRAINT  =         0.
76c76
<  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   324.33  PRESS =     0.
>  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   323.65  PRESS =     0.
77c77
<  Etot   =     -1178.1236  EKtot   =      1998.3090  EPtot      =     -3176.4326
>  Etot   =     -1836.6193  EKtot   =      1994.0852  EPtot      =     -3830.7045
78c78
<  BOND   =       422.0373  ANGLE   =      1364.5434  DIHED      =       796.0257
>  BOND   =       420.9831  ANGLE   =      1366.3559  DIHED      =       795.9770
79c79
<  1-4 NB =       522.8543  1-4 EEL =      7884.7584  VDWAALS    =     -1158.4891
>  1-4 NB =       522.6622  1-4 EEL =      7884.9843  VDWAALS    =     -1158.6111
80c80
<  EELEC  =      -393.4534  EGB     =    -12614.7092  RESTRAINT  =         0.
>  EELEC  =      -390.7429  EGB     =    -13272.3131  RESTRAINT  =         0.
82c82
<  NSTEP =        3   TIME(PS) =       1.506  TEMP(K) =   320.48  PRESS =     0.
>  NSTEP =        3   TIME(PS) =       1.506  TEMP(K) =   319.40  PRESS =     0.
83c83
<  Etot   =     -1175.1744  EKtot   =      1974.5490  EPtot      =     -3149.7234
>  Etot   =     -1833.5975  EKtot   =      1967.8913  EPtot      =     -3801.4887
84c84
<  BOND   =       437.5632  ANGLE   =      1393.8188  DIHED      =       794.4009
>  BOND   =       434.9451  ANGLE   =      1396.8778  DIHED      =       794.2929
85c85
<  1-4 NB =       521.3706  1-4 EEL =      7883.0168  VDWAALS    =     -1162.9856
>  1-4 NB =       520.8027  1-4 EEL =      7883.5032  VDWAALS    =     -1163.4389
86c86
<  EELEC  =      -401.5626  EGB     =    -12615.3455  RESTRAINT  =         0.
>  EELEC  =      -393.9043  EGB     =    -13274.5672  RESTRAINT  =         0.
88c88
<  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   299.84  PRESS =     0.
>  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   298.68  PRESS =     0.
89c89
<  Etot   =     -1164.7775  EKtot   =      1847.3902  EPtot      =     -3012.1677
>  Etot   =     -1823.2821  EKtot   =      1840.2730  EPtot      =     -3663.5551
90c90
<  BOND   =       473.9345  ANGLE   =      1504.6544  DIHED      =       796.0523
>  BOND   =       470.1635  ANGLE   =      1506.9822  DIHED      =       795.8616
91c91
<  1-4 NB =       522.8630  1-4 EEL =      7876.8546  VDWAALS    =     -1163.4913
>  1-4 NB =       521.7860  1-4 EEL =      7877.3096  VDWAALS    =     -1164.5018
92c92
<  EELEC  =      -405.9706  EGB     =    -12617.0645  RESTRAINT  =         0.
>  EELEC  =      -391.7058  EGB     =    -13279.4505  RESTRAINT  =         0.
94c94
<  NSTEP =        5   TIME(PS) =       1.510  TEMP(K) =   285.09  PRESS =     0.
>  NSTEP =        5   TIME(PS) =       1.510  TEMP(K) =   284.02  PRESS =     0.
95c95
<  Etot   =     -1158.9152  EKtot   =      1756.5426  EPtot      =     -2915.4578
>  Etot   =     -1817.5227  EKtot   =      1749.9385  EPtot      =     -3567.4612
96c96
<  BOND   =       490.4629  ANGLE   =      1589.6389  DIHED      =       799.8346
>  BOND   =       486.0896  ANGLE   =      1590.1883  DIHED      =       799.5102
97c97
<  1-4 NB =       524.4231  1-4 EEL =      7867.5451  VDWAALS    =     -1161.8731
>  1-4 NB =       522.7840  1-4 EEL =      7867.3856  VDWAALS    =     -1163.6223
98c98
<  EELEC  =      -407.2043  EGB     =    -12618.2850  RESTRAINT  =         0.
>  EELEC  =      -385.2324  EGB     =    -13284.5642  RESTRAINT  =         0.
100c100
<  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   289.43  PRESS =     0.
>  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   288.36  PRESS =     0.
101c101
<  Etot   =     -1163.3146  EKtot   =      1783.2397  EPtot      =     -2946.5543
>  Etot   =     -1821.9475  EKtot   =      1776.6970  EPtot      =     -3598.6445
102c102
<  BOND   =       474.7543  ANGLE   =      1579.0933  DIHED      =       804.1208
>  BOND   =       469.6408  ANGLE   =      1578.8320  DIHED      =       803.5384
103c103
<  1-4 NB =       523.3964  1-4 EEL =      7856.9332  VDWAALS    =     -1160.5622
>  1-4 NB =       521.2260  1-4 EEL =      7855.4549  VDWAALS    =     -1163.1670
104c104
<  EELEC  =      -406.2875  EGB     =    -12618.0026  RESTRAINT  =         0.
>  EELEC  =      -376.0853  EGB     =    -13288.0844  RESTRAINT  =         0.
106c106
<  NSTEP =        7   TIME(PS) =       1.514  TEMP(K) =   303.58  PRESS =     0.
>  NSTEP =        7   TIME(PS) =       1.514  TEMP(K) =   302.37  PRESS =     0.
107c107
<  Etot   =     -1171.7743  EKtot   =      1870.4341  EPtot      =     -3042.2084
>  Etot   =     -1830.3712  EKtot   =      1862.9973  EPtot      =     -3693.3685
108c108
<  BOND   =       452.3389  ANGLE   =      1509.2255  DIHED      =       808.3025
>  BOND   =       446.0284  ANGLE   =      1509.9905  DIHED      =       807.2120
109c109
<  1-4 NB =       520.8450  1-4 EEL =      7847.2281  VDWAALS    =     -1159.6767
>  1-4 NB =       518.2317  1-4 EEL =      7843.8370  VDWAALS    =     -1163.1349
110c110
<  EELEC  =      -404.1136  EGB     =    -12616.3582  RESTRAINT  =         0.
>  EELEC  =      -365.7713  EGB     =    -13289.7618  RESTRAINT  =         0.
112c112
<  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   309.38  PRESS =     0.
>  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   307.92  PRESS =     0.
113c113
<  Etot   =     -1173.9821  EKtot   =      1906.1749  EPtot      =     -3080.1570
>  Etot   =     -1832.5471  EKtot   =      1897.1561  EPtot      =     -3729.7032
114c114
<  BOND   =       446.7509  ANGLE   =      1472.5014  DIHED      =       812.5080
>  BOND   =       439.6304  ANGLE   =      1475.2184  DIHED      =       810.5841
115c115
<  1-4 NB =       519.7558  1-4 EEL =      7840.6603  VDWAALS    =     -1156.6706
>  1-4 NB =       516.7749  1-4 EEL =      7835.0827  VDWAALS    =     -1160.8631
116c116
<  EELEC  =      -401.6622  EGB     =    -12614.0006  RESTRAINT  =         0.
>  EELEC  =      -355.8177  EGB     =    -13290.3127  RESTRAINT  =         0.
118c118
<  NSTEP =        9   TIME(PS) =       1.518  TEMP(K) =   301.80  PRESS =     0.
>  NSTEP =        9   TIME(PS) =       1.518  TEMP(K) =   300.02  PRESS =     0.
119c119
<  Etot   =     -1168.4327  EKtot   =      1859.4822  EPtot      =     -3027.9149
>  Etot   =     -1826.9808  EKtot   =      1848.5339  EPtot      =     -3675.5146
120c120
<  BOND   =       449.1467  ANGLE   =      1510.0714  DIHED      =       816.4988
>  BOND   =       442.8665  ANGLE   =      1514.2396  DIHED      =       813.4551
121c121
<  1-4 NB =       521.0178  1-4 EEL =      7838.8605  VDWAALS    =     -1151.9515
>  1-4 NB =       517.6407  1-4 EEL =      7831.2585  VDWAALS    =     -1156.7931
122c122
<  EELEC  =      -400.2520  EGB     =    -12611.3065  RESTRAINT  =         0.
>  EELEC  =      -347.8886  EGB     =    -13290.2933  RESTRAINT  =         0.
124c124
<  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   292.39  PRESS =     0.
>  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   290.32  PRESS =     0.
125c125
<  Etot   =     -1163.2087  EKtot   =      1801.4965  EPtot      =     -2964.7052
>  Etot   =     -1821.6821  EKtot   =      1788.7320  EPtot      =     -3610.4142
126c126
<  BOND   =       439.1035  ANGLE   =      1569.4240  DIHED      =       819.4388
>  BOND   =       435.4829  ANGLE   =      1573.8269  DIHED      =       815.1062
127c127
<  1-4 NB =       523.2740  1-4 EEL =      7842.1895  VDWAALS    =     -1148.6504
>  1-4 NB =       519.3355  1-4 EEL =      7833.1157  VDWAALS    =     -1154.0852
128c128
<  EELEC  =      -401.1815  EGB     =    -12608.3031  RESTRAINT  =         0.
>  EELEC  =      -343.3660  EGB     =    -13289.8302  RESTRAINT  =         0.
130c130
<  NSTEP =       11   TIME(PS) =       1.522  TEMP(K) =   292.56  PRESS =     0.
>  NSTEP =       11   TIME(PS) =       1.522  TEMP(K) =   290.37  PRESS =     0.
131c131
<  Etot   =     -1164.2212  EKtot   =      1802.5598  EPtot      =     -2966.7811
>  Etot   =     -1822.6549  EKtot   =      1789.0361  EPtot      =     -3611.6910
132c132
<  BOND   =       421.0510  ANGLE   =      1574.1219  DIHED      =       820.7752
>  BOND   =       420.6080  ANGLE   =      1577.4651  DIHED      =       815.1145
133c133
<  1-4 NB =       525.6315  1-4 EEL =      7849.5093  VDWAALS    =     -1147.7940
>  1-4 NB =       520.9254  1-4 EEL =      7839.6789  VDWAALS    =     -1153.7014
134c134
<  EELEC  =      -405.0340  EGB     =    -12605.0421  RESTRAINT  =         0.
>  EELEC  =      -342.6875  EGB     =    -13289.0941  RESTRAINT  =         0.
136c136
<  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   300.50  PRESS =     0.
>  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   298.45  PRESS =     0.
137c137
<  Etot   =     -1168.8855  EKtot   =      1851.4975  EPtot      =     -3020.3831
>  Etot   =     -1827.3811  EKtot   =      1838.8640  EPtot      =     -3666.2451
138c138
<  BOND   =       419.0806  ANGLE   =      1514.9634  DIHED      =       820.9178
>  BOND   =       420.8836  ANGLE   =      1516.3212  DIHED      =       813.9776
139c139
<  1-4 NB =       528.3173  1-4 EEL =      7858.5935  VDWAALS    =     -1148.7703
>  1-4 NB =       522.7290  1-4 EEL =      7848.5555  VDWAALS    =     -1154.9870
140c140
<  EELEC  =      -411.2559  EGB     =    -12602.2294  RESTRAINT  =         0.
>  EELEC  =      -345.0023  EGB     =    -13288.7226  RESTRAINT  =         0.
142c142
<  NSTEP =       13   TIME(PS) =       1.526  TEMP(K) =   306.12  PRESS =     0.
>  NSTEP =       13   TIME(PS) =       1.526  TEMP(K) =   304.34  PRESS =     0.
143c143
<  Etot   =     -1171.3646  EKtot   =      1886.1144  EPtot      =     -3057.4791
>  Etot   =     -1829.9941  EKtot   =      1875.1443  EPtot      =     -3705.1384
144c144
<  BOND   =       439.0128  ANGLE   =      1454.6592  DIHED      =       821.0723
>  BOND   =       441.7620  ANGLE   =      1454.2122  DIHED      =       812.9480
145c145
<  1-4 NB =       531.2843  1-4 EEL =      7867.0317  VDWAALS    =     -1151.3687
>  1-4 NB =       524.8386  1-4 EEL =      7856.8850  VDWAALS    =     -1157.8640
146c146
<  EELEC  =      -418.5797  EGB     =    -12600.5909  RESTRAINT  =         0.
>  EELEC  =      -348.6725  EGB     =    -13289.2477  RESTRAINT  =         0.
148c148
<  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   303.52  PRESS =     0.
>  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   301.86  PRESS =     0.
149c149
<  Etot   =     -1169.9977  EKtot   =      1870.0769  EPtot      =     -3040.0746
>  Etot   =     -1828.6730  EKtot   =      1859.8317  EPtot      =     -3688.5048
150c150
<  BOND   =       457.4128  ANGLE   =      1453.7187  DIHED      =       822.5161
>  BOND   =       460.1650  ANGLE   =      1452.9861  DIHED      =       813.3860
151c151
<  1-4 NB =       534.1447  1-4 EEL =      7873.0631  VDWAALS    =     -1154.9845
>  1-4 NB =       526.9423  1-4 EEL =      7862.3759  VDWAALS    =     -1161.9296
152c152
<  EELEC  =      -425.8546  EGB     =    -12600.0909  RESTRAINT  =         0.
>  EELEC  =      -352.2196  EGB     =    -13290.2109  RESTRAINT  =         0.
154c154
<  NSTEP =       15   TIME(PS) =       1.530  TEMP(K) =   295.42  PRESS =     0.
>  NSTEP =       15   TIME(PS) =       1.530  TEMP(K) =   293.63  PRESS =     0.
155c155
<  Etot   =     -1166.9960  EKtot   =      1820.1846  EPtot      =     -2987.1806
>  Etot   =     -1825.5992  EKtot   =      1809.1499  EPtot      =     -3634.7491
156c156
<  BOND   =       454.3412  ANGLE   =      1510.2583  DIHED      =       825.4808
>  BOND   =       456.3928  ANGLE   =      1510.8618  DIHED      =       815.7063
157c157
<  1-4 NB =       536.8054  1-4 EEL =      7875.9759  VDWAALS    =     -1157.8656
>  1-4 NB =       528.9346  1-4 EEL =      7863.9545  VDWAALS    =     -1165.4979
158c158
<  EELEC  =      -432.4126  EGB     =    -12599.7639  RESTRAINT  =         0.
>  EELEC  =      -354.8290  EGB     =    -13290.2721  RESTRAINT  =         0.
160c160
<  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   288.75  PRESS =     0.
>  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   286.74  PRESS =     0.
161c161
<  Etot   =     -1164.7775  EKtot   =      1779.0643  EPtot      =     -2943.8418
>  Etot   =     -1823.3232  EKtot   =      1766.6928  EPtot      =     -3590.0160
162c162
<  BOND   =       439.8158  ANGLE   =      1568.3578  DIHED      =       828.6567
>  BOND   =       440.7613  ANGLE   =      1570.3878  DIHED      =       818.8158
163c163
<  1-4 NB =       538.6611  1-4 EEL =      7876.0934  VDWAALS    =     -1159.0170
>  1-4 NB =       530.1661  1-4 EEL =      7861.9120  VDWAALS    =     -1167.5469
164c164
<  EELEC  =      -438.0127  EGB     =    -12598.3968  RESTRAINT  =         0.
>  EELEC  =      -356.3181  EGB     =    -13288.1940  RESTRAINT  =         0.
166c166
<  NSTEP =       17   TIME(PS) =       1.534  TEMP(K) =   288.62  PRESS =     0.
>  NSTEP =       17   TIME(PS) =       1.534  TEMP(K) =   286.44  PRESS =     0.
167c167
<  Etot   =     -1164.8988  EKtot   =      1778.2947  EPtot      =     -2943.1935
>  Etot   =     -1823.4812  EKtot   =      1764.8404  EPtot      =     -3588.3216
168c168
<  BOND   =       436.7772  ANGLE   =      1574.5171  DIHED      =       830.2797
>  BOND   =       436.9970  ANGLE   =      1576.5022  DIHED      =       821.0284
169c169
<  1-4 NB =       538.5027  1-4 EEL =      7874.5075  VDWAALS    =     -1159.4223
>  1-4 NB =       529.3704  1-4 EEL =      7857.6510  VDWAALS    =     -1169.0206
170c170
<  EELEC  =      -442.7505  EGB     =    -12595.6050  RESTRAINT  =         0.
>  EELEC  =      -356.9553  EGB     =    -13283.8947  RESTRAINT  =         0.
172c172
<  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   294.60  PRESS =     0.
>  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   292.22  PRESS =     0.
173c173
<  Etot   =     -1167.5050  EKtot   =      1815.1198  EPtot      =     -2982.6248
>  Etot   =     -1826.1463  EKtot   =      1800.4451  EPtot      =     -3626.5914
174c174
<  BOND   =       448.8129  ANGLE   =      1528.6120  DIHED      =       830.1143
>  BOND   =       449.3903  ANGLE   =      1529.1760  DIHED      =       821.9368
175c175
<  1-4 NB =       536.0641  1-4 EEL =      7872.6712  VDWAALS    =     -1160.0962
>  1-4 NB =       526.2523  1-4 EEL =      7853.1318  VDWAALS    =     -1170.8636
176c176
<  EELEC  =      -446.9389  EGB     =    -12591.8642  RESTRAINT  =         0.
>  EELEC  =      -357.2556  EGB     =    -13278.3595  RESTRAINT  =         0.
178c178
<  NSTEP =       19   TIME(PS) =       1.538  TEMP(K) =   300.81  PRESS =     0.
>  NSTEP =       19   TIME(PS) =       1.538  TEMP(K) =   298.11  PRESS =     0.
179c179
<  Etot   =     -1170.3365  EKtot   =      1853.3924  EPtot      =     -3023.7289
>  Etot   =     -1828.9390  EKtot   =      1836.7228  EPtot      =     -3665.6618
180c180
<  BOND   =       458.5791  ANGLE   =      1481.9050  DIHED      =       829.9529
>  BOND   =       460.2656  ANGLE   =      1480.9514  DIHED      =       823.0441
181c181
<  1-4 NB =       533.3693  1-4 EEL =      7871.8164  VDWAALS    =     -1160.4509
>  1-4 NB =       522.8315  1-4 EEL =      7850.0770  VDWAALS    =     -1172.2640
182c182
<  EELEC  =      -450.8794  EGB     =    -12588.0213  RESTRAINT  =         0.
>  EELEC  =      -357.6874  EGB     =    -13272.8801  RESTRAINT  =         0.
184c184
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   301.05  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   297.98  PRESS =     0.
185c185
<  Etot   =     -1170.5992  EKtot   =      1854.8839  EPtot      =     -3025.4832
>  Etot   =     -1829.0998  EKtot   =      1835.9359  EPtot      =     -3665.0356
186c186
<  BOND   =       455.2904  ANGLE   =      1481.5349  DIHED      =       831.5754
>  BOND   =       457.6108  ANGLE   =      1479.7531  DIHED      =       825.9387
187c187
<  1-4 NB =       532.9583  1-4 EEL =      7872.4245  VDWAALS    =     -1159.7969
>  1-4 NB =       521.6879  1-4 EEL =      7849.2371  VDWAALS    =     -1172.3484
188c188
<  EELEC  =      -454.4687  EGB     =    -12585.0011  RESTRAINT  =         0.
>  EELEC  =      -358.2423  EGB     =    -13268.6725  RESTRAINT  =         0.
191c191
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   300.18  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   298.50  PRESS =     0.
192c192
<  Etot   =     -1168.3439  EKtot   =      1849.4858  EPtot      =     -3017.8298
>  Etot   =     -1826.9068  EKtot   =      1839.1487  EPtot      =     -3666.0555
193c193
<  BOND   =       448.1269  ANGLE   =      1504.0102  DIHED      =       815.4337
>  BOND   =       446.8469  ANGLE   =      1505.2857  DIHED      =       810.8792
194c194
<  1-4 NB =       528.1245  1-4 EEL =      7865.5689  VDWAALS    =     -1156.7646
>  1-4 NB =       523.1437  1-4 EEL =      7856.8517  VDWAALS    =     -1162.2808
195c195
<  EELEC  =      -416.5231  EGB     =    -12605.8062  RESTRAINT  =         0.
>  EELEC  =      -363.1486  EGB     =    -13283.6333  RESTRAINT  =         0.
198c198
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =     9.87  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =    10.14  PRESS =     0.
199c199
<  Etot   =         4.5057  EKtot   =        60.8056  EPtot      =        65.0423
>  Etot   =         4.4983  EKtot   =        62.4873  EPtot      =        66.6484
200c200
<  BOND   =        17.6193  ANGLE   =        60.9018  DIHED      =        12.6487
>  BOND   =        16.8897  ANGLE   =        61.1941  DIHED      =         9.4431
201c201
<  1-4 NB =         6.3089  1-4 EEL =        14.4118  VDWAALS    =         4.8881
>  1-4 NB =         3.8160  1-4 EEL =        15.9659  VDWAALS    =         6.1070
202c202
<  EELEC  =        20.3521  EGB     =        10.3334  RESTRAINT  =         0.
>  EELEC  =        16.6740  EGB     =         7.3148  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 6.59e+02 at line 71 field 3
### Maximum relative error in matching lines = 6.53e-01 at line 201 field 4
---------------------------------------
possible FAILURE:  check myoglobin_md_igb8_gbsa.out.dif
/home/matthew/Amber/amber22/test/cuda/myoglobin
70c70
<  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   324.34  PRESS =     0.
>  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   323.65  PRESS =     0.
71c71
<  Etot   =     -1128.8639  EKtot   =      1998.3502  EPtot      =     -3127.2141
>  Etot   =     -1787.3653  EKtot   =      1994.1262  EPtot      =     -3781.4915
72c72
<  BOND   =       422.0436  ANGLE   =      1364.5383  DIHED      =       796.0265
>  BOND   =       420.9889  ANGLE   =      1366.3504  DIHED      =       795.9778
73c73
<  1-4 NB =       522.8514  1-4 EEL =      7884.7419  VDWAALS    =     -1158.4899
>  1-4 NB =       522.6594  1-4 EEL =      7884.9678  VDWAALS    =     -1158.6118
74c74
<  EELEC  =      -393.4479  EGB     =    -12614.7010  RESTRAINT  =         0.
>  EELEC  =      -390.7374  EGB     =    -13272.3041  RESTRAINT  =         0.
75c75
<  ESURF=        49.2229
>  ESURF=        49.2176
77c77
<  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   299.85  PRESS =     0.
>  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   298.70  PRESS =     0.
78c78
<  Etot   =     -1115.4697  EKtot   =      1847.4810  EPtot      =     -2962.9507
>  Etot   =     -1773.9781  EKtot   =      1840.3828  EPtot      =     -3614.3610
79c79
<  BOND   =       473.9701  ANGLE   =      1504.6501  DIHED      =       796.0578
>  BOND   =       470.1898  ANGLE   =      1506.9690  DIHED      =       795.8664
80c80
<  1-4 NB =       522.8459  1-4 EEL =      7876.7636  VDWAALS    =     -1163.4959
>  1-4 NB =       521.7692  1-4 EEL =      7877.2186  VDWAALS    =     -1164.5064
81c81
<  EELEC  =      -405.9287  EGB     =    -12617.0247  RESTRAINT  =         0.
>  EELEC  =      -391.6642  EGB     =    -13279.4104  RESTRAINT  =         0.
82c82
<  ESURF=        49.2111
>  ESURF=        49.2071
84c84
<  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   289.44  PRESS =     0.
>  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   288.39  PRESS =     0.
85c85
<  Etot   =     -1113.9948  EKtot   =      1783.3499  EPtot      =     -2897.3447
>  Etot   =     -1772.6272  EKtot   =      1776.8660  EPtot      =     -3549.4932
86c86
<  BOND   =       474.8295  ANGLE   =      1579.1017  DIHED      =       804.1326
>  BOND   =       469.7046  ANGLE   =      1578.8227  DIHED      =       803.5470
87c87
<  1-4 NB =       523.3557  1-4 EEL =      7856.7316  VDWAALS    =     -1160.5781
>  1-4 NB =       521.1865  1-4 EEL =      7855.2533  VDWAALS    =     -1163.1822
88c88
<  EELEC  =      -406.1544  EGB     =    -12617.9351  RESTRAINT  =         0.
>  EELEC  =      -375.9534  EGB     =    -13288.0296  RESTRAINT  =         0.
89c89
<  ESURF=        49.1717
>  ESURF=        49.1579
91c91
<  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   309.40  PRESS =     0.
>  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   307.95  PRESS =     0.
92c92
<  Etot   =     -1124.6335  EKtot   =      1906.3023  EPtot      =     -3030.9358
>  Etot   =     -1783.2314  EKtot   =      1897.3787  EPtot      =     -3680.6101
93c93
<  BOND   =       446.8822  ANGLE   =      1472.4822  DIHED      =       812.5219
>  BOND   =       439.7687  ANGLE   =      1475.1900  DIHED      =       810.5905
94c94
<  1-4 NB =       519.6844  1-4 EEL =      7840.3263  VDWAALS    =     -1156.7070
>  1-4 NB =       516.7072  1-4 EEL =      7834.7491  VDWAALS    =     -1160.8969
95c95
<  EELEC  =      -401.3725  EGB     =    -12613.9268  RESTRAINT  =         0.
>  EELEC  =      -355.5301  EGB     =    -13290.2818  RESTRAINT  =         0.
96c96
<  ESURF=        49.1734
>  ESURF=        49.0932
98c98
<  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   292.40  PRESS =     0.
>  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   290.36  PRESS =     0.
99c99
<  Etot   =     -1113.8374  EKtot   =      1801.5843  EPtot      =     -2915.4217
>  Etot   =     -1772.3417  EKtot   =      1788.9617  EPtot      =     -3561.3033
100c100
<  BOND   =       439.3126  ANGLE   =      1569.4010  DIHED      =       819.4571
>  BOND   =       435.7145  ANGLE   =      1573.8090  DIHED      =       815.1131
101c101
<  1-4 NB =       523.1698  1-4 EEL =      7841.7028  VDWAALS    =     -1148.7107
>  1-4 NB =       519.2390  1-4 EEL =      7832.6303  VDWAALS    =     -1154.1394
102c102
<  EELEC  =      -400.6921  EGB     =    -12608.2369  RESTRAINT  =         0.
>  EELEC  =      -342.8788  EGB     =    -13289.8467  RESTRAINT  =         0.
103c103
<  ESURF=        49.1748
>  ESURF=        49.0558
105c105
<  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   300.51  PRESS =     0.
>  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   298.49  PRESS =     0.
106c106
<  Etot   =     -1119.4875  EKtot   =      1851.5431  EPtot      =     -2971.0306
>  Etot   =     -1778.0153  EKtot   =      1839.0899  EPtot      =     -3617.1052
107c107
<  BOND   =       419.3340  ANGLE   =      1514.9533  DIHED      =       820.9554
>  BOND   =       421.1665  ANGLE   =      1516.3354  DIHED      =       814.0023
108c108
<  1-4 NB =       528.1769  1-4 EEL =      7857.9409  VDWAALS    =     -1148.8485
>  1-4 NB =       522.6019  1-4 EEL =      7847.9049  VDWAALS    =     -1155.0525
109c109
<  EELEC  =      -410.5595  EGB     =    -12602.1704  RESTRAINT  =         0.
>  EELEC  =      -344.3075  EGB     =    -13288.7840  RESTRAINT  =         0.
110c110
<  ESURF=        49.1874
>  ESURF=        49.0279
112c112
<  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   303.52  PRESS =     0.
>  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   301.89  PRESS =     0.
113c113
<  Etot   =     -1120.4721  EKtot   =      1870.0877  EPtot      =     -2990.5598
>  Etot   =     -1779.2386  EKtot   =      1860.0588  EPtot      =     -3639.2974
114c114
<  BOND   =       457.6690  ANGLE   =      1453.7481  DIHED      =       822.5861
>  BOND   =       460.4427  ANGLE   =      1453.0618  DIHED      =       813.4447
115c115
<  1-4 NB =       533.9604  1-4 EEL =      7872.2552  VDWAALS    =     -1155.0899
>  1-4 NB =       526.7786  1-4 EEL =      7861.5705  VDWAALS    =     -1162.0131
116c116
<  EELEC  =      -424.9590  EGB     =    -12600.0423  RESTRAINT  =         0.
>  EELEC  =      -351.3245  EGB     =    -13290.3170  RESTRAINT  =         0.
117c117
<  ESURF=        49.3126
>  ESURF=        49.0589
119c119
<  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   288.74  PRESS =     0.
>  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   286.77  PRESS =     0.
120c120
<  Etot   =     -1115.1082  EKtot   =      1779.0013  EPtot      =     -2894.1095
>  Etot   =     -1773.7297  EKtot   =      1766.8821  EPtot      =     -3540.6118
121c121
<  BOND   =       440.0448  ANGLE   =      1568.4816  DIHED      =       828.7577
>  BOND   =       441.0101  ANGLE   =      1570.5778  DIHED      =       818.9077
122c122
<  1-4 NB =       538.4270  1-4 EEL =      7875.1595  VDWAALS    =     -1159.1648
>  1-4 NB =       529.9609  1-4 EEL =      7860.9810  VDWAALS    =     -1167.6616
123c123
<  EELEC  =      -436.9109  EGB     =    -12598.3769  RESTRAINT  =         0.
>  EELEC  =      -355.2145  EGB     =    -13288.3671  RESTRAINT  =         0.
124c124
<  ESURF=        49.4725
>  ESURF=        49.1938
126c126
<  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   294.59  PRESS =     0.
>  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   292.25  PRESS =     0.
127c127
<  Etot   =     -1117.8967  EKtot   =      1815.0295  EPtot      =     -2932.9262
>  Etot   =     -1776.5422  EKtot   =      1800.6427  EPtot      =     -3577.1849
128c128
<  BOND   =       448.9878  ANGLE   =      1528.7759  DIHED      =       830.2348
>  BOND   =       449.6038  ANGLE   =      1529.4198  DIHED      =       822.0480
129c129
<  1-4 NB =       535.7841  1-4 EEL =      7871.6315  VDWAALS    =     -1160.2978
>  1-4 NB =       526.0098  1-4 EEL =      7852.0957  VDWAALS    =     -1171.0200
130c130
<  EELEC  =      -445.6116  EGB     =    -12591.8933  RESTRAINT  =         0.
>  EELEC  =      -355.9209  EGB     =    -13278.6272  RESTRAINT  =         0.
131c131
<  ESURF=        49.4623
>  ESURF=        49.2061
133c133
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   301.03  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   298.01  PRESS =     0.
134c134
<  Etot   =     -1120.9851  EKtot   =      1854.7336  EPtot      =     -2975.7187
>  Etot   =     -1779.5504  EKtot   =      1836.1073  EPtot      =     -3615.6577
135c135
<  BOND   =       455.4412  ANGLE   =      1481.7204  DIHED      =       831.7091
>  BOND   =       457.8206  ANGLE   =      1480.0275  DIHED      =       826.0628
136c136
<  1-4 NB =       532.6564  1-4 EEL =      7871.2773  VDWAALS    =     -1160.0536
>  1-4 NB =       521.4312  1-4 EEL =      7848.0943  VDWAALS    =     -1172.5451
137c137
<  EELEC  =      -452.9146  EGB     =    -12585.0836  RESTRAINT  =         0.
>  EELEC  =      -356.6732  EGB     =    -13269.0395  RESTRAINT  =         0.
138c138
<  ESURF=        49.5287
>  ESURF=        49.1635
141c141
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   300.38  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   298.65  PRESS =     0.
142c142
<  Etot   =     -1119.0749  EKtot   =      1850.7463  EPtot      =     -2969.8212
>  Etot   =     -1777.6620  EKtot   =      1840.0496  EPtot      =     -3617.7116
143c143
<  BOND   =       447.8515  ANGLE   =      1503.7853  DIHED      =       816.2439
>  BOND   =       446.6410  ANGLE   =      1505.0563  DIHED      =       811.5560
144c144
<  1-4 NB =       528.0912  1-4 EEL =      7864.8531  VDWAALS    =     -1157.1436
>  1-4 NB =       522.8343  1-4 EEL =      7855.5465  VDWAALS    =     -1162.9629
145c145
<  EELEC  =      -417.8551  EGB     =    -12604.9391  RESTRAINT  =         0.
>  EELEC  =      -362.0204  EGB     =    -13283.5007  RESTRAINT  =         0.
146c146
<  ESURF=        49.2917
>  ESURF=        49.1382
149c149
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =    10.09  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =    10.39  PRESS =     0.
150c150
<  Etot   =         4.6460  EKtot   =        62.1747  EPtot      =        66.5783
>  Etot   =         4.6400  EKtot   =        63.9935  EPtot      =        68.3259
151c151
<  BOND   =        17.8308  ANGLE   =        61.8658  DIHED      =        12.8102
>  BOND   =        17.0764  ANGLE   =        62.1668  DIHED      =         9.7504
152c152
<  1-4 NB =         6.2737  1-4 EEL =        14.2720  VDWAALS    =         4.6988
>  1-4 NB =         3.6442  1-4 EEL =        15.7630  VDWAALS    =         5.8803
153c153
<  EELEC  =        19.7674  EGB     =        10.6820  RESTRAINT  =         0.
>  EELEC  =        16.8711  EGB     =         7.6144  RESTRAINT  =         0.
154c154
<  ESURF=         0.1351
>  ESURF=         0.0686
### Maximum absolute error in matching lines = 6.59e+02 at line 113 field 3
### Maximum relative error in matching lines = 9.69e-01 at line 154 field 2
---------------------------------------
possible FAILURE: (ignored)  check myoglobin_md_igb8_gbsa3.out.dif
/home/matthew/Amber/amber22/test/cuda/myoglobin
70c70
<  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   324.33  PRESS =     0.
>  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   323.65  PRESS =     0.
71c71
<  Etot   =     -1176.3180  EKtot   =      1998.3090  EPtot      =     -3174.6271
>  Etot   =     -1834.8138  EKtot   =      1994.0852  EPtot      =     -3828.8989
72c72
<  BOND   =       422.0373  ANGLE   =      1364.5434  DIHED      =       796.0257
>  BOND   =       420.9831  ANGLE   =      1366.3559  DIHED      =       795.9770
73c73
<  1-4 NB =       522.8543  1-4 EEL =      7884.7584  VDWAALS    =     -1158.4891
>  1-4 NB =       522.6622  1-4 EEL =      7884.9843  VDWAALS    =     -1158.6111
74c74
<  EELEC  =      -393.4534  EGB     =    -12614.7092  RESTRAINT  =         0.
>  EELEC  =      -390.7429  EGB     =    -13272.3131  RESTRAINT  =         0.
77c77
<  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   299.84  PRESS =     0.
>  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   298.68  PRESS =     0.
78c78
<  Etot   =     -1162.9719  EKtot   =      1847.3902  EPtot      =     -3010.3621
>  Etot   =     -1821.4766  EKtot   =      1840.2730  EPtot      =     -3661.7496
79c79
<  BOND   =       473.9345  ANGLE   =      1504.6544  DIHED      =       796.0523
>  BOND   =       470.1635  ANGLE   =      1506.9822  DIHED      =       795.8616
80c80
<  1-4 NB =       522.8630  1-4 EEL =      7876.8546  VDWAALS    =     -1163.4913
>  1-4 NB =       521.7860  1-4 EEL =      7877.3096  VDWAALS    =     -1164.5018
81c81
<  EELEC  =      -405.9706  EGB     =    -12617.0645  RESTRAINT  =         0.
>  EELEC  =      -391.7058  EGB     =    -13279.4505  RESTRAINT  =         0.
84c84
<  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   289.43  PRESS =     0.
>  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   288.36  PRESS =     0.
85c85
<  Etot   =     -1161.5090  EKtot   =      1783.2397  EPtot      =     -2944.7487
>  Etot   =     -1820.1420  EKtot   =      1776.6970  EPtot      =     -3596.8390
86c86
<  BOND   =       474.7543  ANGLE   =      1579.0933  DIHED      =       804.1208
>  BOND   =       469.6408  ANGLE   =      1578.8320  DIHED      =       803.5384
87c87
<  1-4 NB =       523.3964  1-4 EEL =      7856.9332  VDWAALS    =     -1160.5622
>  1-4 NB =       521.2260  1-4 EEL =      7855.4549  VDWAALS    =     -1163.1670
88c88
<  EELEC  =      -406.2875  EGB     =    -12618.0026  RESTRAINT  =         0.
>  EELEC  =      -376.0853  EGB     =    -13288.0844  RESTRAINT  =         0.
91c91
<  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   309.38  PRESS =     0.
>  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   307.92  PRESS =     0.
92c92
<  Etot   =     -1172.1765  EKtot   =      1906.1749  EPtot      =     -3078.3515
>  Etot   =     -1830.7416  EKtot   =      1897.1561  EPtot      =     -3727.8976
93c93
<  BOND   =       446.7509  ANGLE   =      1472.5014  DIHED      =       812.5080
>  BOND   =       439.6304  ANGLE   =      1475.2184  DIHED      =       810.5841
94c94
<  1-4 NB =       519.7558  1-4 EEL =      7840.6603  VDWAALS    =     -1156.6706
>  1-4 NB =       516.7749  1-4 EEL =      7835.0827  VDWAALS    =     -1160.8631
95c95
<  EELEC  =      -401.6622  EGB     =    -12614.0006  RESTRAINT  =         0.
>  EELEC  =      -355.8177  EGB     =    -13290.3127  RESTRAINT  =         0.
98c98
<  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   292.39  PRESS =     0.
>  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   290.32  PRESS =     0.
99c99
<  Etot   =     -1161.4031  EKtot   =      1801.4965  EPtot      =     -2962.8996
>  Etot   =     -1819.8766  EKtot   =      1788.7320  EPtot      =     -3608.6086
100c100
<  BOND   =       439.1035  ANGLE   =      1569.4240  DIHED      =       819.4388
>  BOND   =       435.4829  ANGLE   =      1573.8269  DIHED      =       815.1062
101c101
<  1-4 NB =       523.2740  1-4 EEL =      7842.1895  VDWAALS    =     -1148.6504
>  1-4 NB =       519.3355  1-4 EEL =      7833.1157  VDWAALS    =     -1154.0852
102c102
<  EELEC  =      -401.1815  EGB     =    -12608.3031  RESTRAINT  =         0.
>  EELEC  =      -343.3660  EGB     =    -13289.8302  RESTRAINT  =         0.
105c105
<  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   300.50  PRESS =     0.
>  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   298.45  PRESS =     0.
106c106
<  Etot   =     -1167.0800  EKtot   =      1851.4975  EPtot      =     -3018.5775
>  Etot   =     -1825.5755  EKtot   =      1838.8640  EPtot      =     -3664.4395
107c107
<  BOND   =       419.0806  ANGLE   =      1514.9634  DIHED      =       820.9178
>  BOND   =       420.8836  ANGLE   =      1516.3212  DIHED      =       813.9776
108c108
<  1-4 NB =       528.3173  1-4 EEL =      7858.5935  VDWAALS    =     -1148.7703
>  1-4 NB =       522.7290  1-4 EEL =      7848.5555  VDWAALS    =     -1154.9870
109c109
<  EELEC  =      -411.2559  EGB     =    -12602.2294  RESTRAINT  =         0.
>  EELEC  =      -345.0023  EGB     =    -13288.7226  RESTRAINT  =         0.
112c112
<  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   303.52  PRESS =     0.
>  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   301.86  PRESS =     0.
113c113
<  Etot   =     -1168.1921  EKtot   =      1870.0769  EPtot      =     -3038.2690
>  Etot   =     -1826.8675  EKtot   =      1859.8317  EPtot      =     -3686.6992
114c114
<  BOND   =       457.4128  ANGLE   =      1453.7187  DIHED      =       822.5161
>  BOND   =       460.1650  ANGLE   =      1452.9861  DIHED      =       813.3860
115c115
<  1-4 NB =       534.1447  1-4 EEL =      7873.0631  VDWAALS    =     -1154.9845
>  1-4 NB =       526.9423  1-4 EEL =      7862.3759  VDWAALS    =     -1161.9296
116c116
<  EELEC  =      -425.8546  EGB     =    -12600.0909  RESTRAINT  =         0.
>  EELEC  =      -352.2196  EGB     =    -13290.2109  RESTRAINT  =         0.
119c119
<  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   288.75  PRESS =     0.
>  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   286.74  PRESS =     0.
120c120
<  Etot   =     -1162.9720  EKtot   =      1779.0643  EPtot      =     -2942.0362
>  Etot   =     -1821.5177  EKtot   =      1766.6928  EPtot      =     -3588.2105
121c121
<  BOND   =       439.8158  ANGLE   =      1568.3578  DIHED      =       828.6567
>  BOND   =       440.7613  ANGLE   =      1570.3878  DIHED      =       818.8158
122c122
<  1-4 NB =       538.6611  1-4 EEL =      7876.0934  VDWAALS    =     -1159.0170
>  1-4 NB =       530.1661  1-4 EEL =      7861.9120  VDWAALS    =     -1167.5469
123c123
<  EELEC  =      -438.0127  EGB     =    -12598.3968  RESTRAINT  =         0.
>  EELEC  =      -356.3181  EGB     =    -13288.1940  RESTRAINT  =         0.
126c126
<  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   294.60  PRESS =     0.
>  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   292.22  PRESS =     0.
127c127
<  Etot   =     -1165.6994  EKtot   =      1815.1198  EPtot      =     -2980.8193
>  Etot   =     -1824.3408  EKtot   =      1800.4451  EPtot      =     -3624.7859
128c128
<  BOND   =       448.8129  ANGLE   =      1528.6120  DIHED      =       830.1143
>  BOND   =       449.3903  ANGLE   =      1529.1760  DIHED      =       821.9368
129c129
<  1-4 NB =       536.0641  1-4 EEL =      7872.6712  VDWAALS    =     -1160.0962
>  1-4 NB =       526.2523  1-4 EEL =      7853.1318  VDWAALS    =     -1170.8636
130c130
<  EELEC  =      -446.9389  EGB     =    -12591.8642  RESTRAINT  =         0.
>  EELEC  =      -357.2556  EGB     =    -13278.3595  RESTRAINT  =         0.
133c133
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   301.05  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   297.98  PRESS =     0.
134c134
<  Etot   =     -1168.7937  EKtot   =      1854.8839  EPtot      =     -3023.6776
>  Etot   =     -1827.2942  EKtot   =      1835.9359  EPtot      =     -3663.2301
135c135
<  BOND   =       455.2904  ANGLE   =      1481.5349  DIHED      =       831.5754
>  BOND   =       457.6108  ANGLE   =      1479.7531  DIHED      =       825.9387
136c136
<  1-4 NB =       532.9583  1-4 EEL =      7872.4245  VDWAALS    =     -1159.7969
>  1-4 NB =       521.6879  1-4 EEL =      7849.2371  VDWAALS    =     -1172.3484
137c137
<  EELEC  =      -454.4687  EGB     =    -12585.0011  RESTRAINT  =         0.
>  EELEC  =      -358.2423  EGB     =    -13268.6725  RESTRAINT  =         0.
141c141
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   300.38  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   298.62  PRESS =     0.
142c142
<  Etot   =     -1166.7116  EKtot   =      1850.7253  EPtot      =     -3017.4369
>  Etot   =     -1825.2646  EKtot   =      1839.8713  EPtot      =     -3665.1359
143c143
<  BOND   =       447.6993  ANGLE   =      1503.7403  DIHED      =       816.1926
>  BOND   =       446.4712  ANGLE   =      1504.9840  DIHED      =       811.5122
144c144
<  1-4 NB =       528.2289  1-4 EEL =      7865.4242  VDWAALS    =     -1157.0529
>  1-4 NB =       522.9562  1-4 EEL =      7856.1160  VDWAALS    =     -1162.8904
145c145
<  EELEC  =      -418.5086  EGB     =    -12604.9662  RESTRAINT  =         0.
>  EELEC  =      -362.6756  EGB     =    -13283.4150  RESTRAINT  =         0.
149c149
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =    10.09  PRESS =     0.
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =    10.39  PRESS =     0.
150c150
<  Etot   =         4.6158  EKtot   =        62.1610  EPtot      =        66.5038
>  Etot   =         4.6096  EKtot   =        64.0268  EPtot      =        68.2960
151c151
<  BOND   =        17.8549  ANGLE   =        61.8548  DIHED      =        12.7683
>  BOND   =        17.0962  ANGLE   =        62.1550  DIHED      =         9.7127
152c152
<  1-4 NB =         6.3637  1-4 EEL =        14.3179  VDWAALS    =         4.6915
>  1-4 NB =         3.6900  1-4 EEL =        15.6223  VDWAALS    =         5.8372
153c153
<  EELEC  =        20.2651  EGB     =        10.7177  RESTRAINT  =         0.
>  EELEC  =        16.5570  EGB     =         7.6785  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 6.59e+02 at line 113 field 3
### Maximum relative error in matching lines = 7.25e-01 at line 152 field 4
---------------------------------------
possible FAILURE:  check md_SC_NVE_SC_2.o.dif
/home/matthew/Amber/amber22/test/cuda/gti/SC_Correction/ligand
2269c2269
< lambda = 0.350 : Total dU/dl:   -4.832656  L:    0.88108  NL:   -5.71373  PI:    0.
> lambda = 0.350 : Total dU/dl:   -4.832657  L:    0.88108  NL:   -5.71373  PI:    0.
### Maximum absolute error in matching lines = 1.00e-06 at line 2269 field 7
### Maximum relative error in matching lines = 2.07e-07 at line 2269 field 7
---------------------------------------
