possible FAILURE:  check myoglobin_md.out.dif
/home/amber/Software/amber14/test/cuda/myoglobin
193c193
<  EELEC  =         9.1103  EGB     =         7.7534  RESTRAINT  =         0.
>  EELEC  =         9.1103  EGB     =         7.7535  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 1.00e-04 at line 193 field 6
### Maximum relative error in matching lines = 1.29e-05 at line 193 field 6
---------------------------------------
possible FAILURE:  check myoglobin_md_igb8.out.dif
/home/amber/Software/amber14/test/cuda/myoglobin
50c50
< Frozen or restrained atoms:
>      gb_alpha_hnu  =   0.53705, gb_beta_hnu   =   0.36286,  gb_gamma_hnu  =    0.11670
51c51
<      ibelly  =       0, ntr     =       0
>      gb_alpha_cnu  =   0.33167, gb_beta_cnu   =   0.19684,  gb_gamma_cnu  =    0.09342
52c52
< Molecular dynamics:
>      gb_alpha_nnu  =   0.68631, gb_beta_nnu   =   0.46319,  gb_gamma_nnu  =    0.13872
53c53
<      nstlim  =        20, nscm    =         0, nrespa  =         1
>      gb_alpha_onu  =   0.60634, gb_beta_onu   =   0.46301,  gb_gamma_onu  =    0.14226
54c54
<      t       =   0., dt      =   0.00200, vlimit  =  -1.00000
>      gb_alpha_pnu  =   0.41836, gb_beta_pnu   =   0.29005,  gb_gamma_pnu  =    0.10642
55c55
< SHAKE:
> Frozen or restrained atoms:
56c56
<      ntc     =       2, jfastw  =       0
>      ibelly  =       0, ntr     =       0
57c57
<      tol     =   0.
> Molecular dynamics:
58c58
< --------------------------------------------------------------------------------
>      nstlim  =        20, nscm    =         0, nrespa  =         1
59c59
<    3.  ATOMIC COORDINATES AND VELOCITIES
>      t       =   0., dt      =   0.00200, vlimit  =  -1.00000
60c60
< --------------------------------------------------------------------------------
> SHAKE:
61c61
<  begin time read from input coords =     1.500 ps
>      ntc     =       2, jfastw  =       0
62c62
<  Number of triangulated 3-point waters found:        0
>      tol     =   0.
64c64
<    4.  RESULTS
>    3.  ATOMIC COORDINATES AND VELOCITIES
66c66
<  NSTEP =        1   TIME(PS) =       1.502  TEMP(K) =   305.28  PRESS =     0.
>  begin time read from input coords =     1.500 ps
67c67
<  Etot   =     -1169.5960  EKtot   =      1880.9095  EPtot      =     -3050.5056
>  Number of triangulated 3-point waters found:        0
68c68
<  BOND   =       446.2716  ANGLE   =      1444.5851  DIHED      =       800.1506
> --------------------------------------------------------------------------------
69c69
<  1-4 NB =       526.9513  1-4 EEL =      7881.6446  VDWAALS    =     -1151.3756
>    4.  RESULTS
70c70
<  EELEC  =      -382.5898  EGB     =    -12616.1433  RESTRAINT  =         0.
> --------------------------------------------------------------------------------
71c71
<  ------------------------------------------------------------------------------
>  NSTEP =        1   TIME(PS) =       1.502  TEMP(K) =   305.28  PRESS =     0.
72c72
<  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   324.33  PRESS =     0.
>  Etot   =     -1169.5959  EKtot   =      1880.9097  EPtot      =     -3050.5056
73c73
<  Etot   =     -1178.1254  EKtot   =      1998.3090  EPtot      =     -3176.4343
>  BOND   =       446.2716  ANGLE   =      1444.5851  DIHED      =       800.1506
74c74
<  BOND   =       422.0373  ANGLE   =      1364.5434  DIHED      =       796.0257
>  1-4 NB =       526.9513  1-4 EEL =      7881.6446  VDWAALS    =     -1151.3757
75c75
<  1-4 NB =       522.8543  1-4 EEL =      7884.7584  VDWAALS    =     -1158.4892
>  EELEC  =      -382.5898  EGB     =    -12616.1433  RESTRAINT  =         0.
76c76
<  EELEC  =      -393.4558  EGB     =    -12614.7085  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
77c77
<  ------------------------------------------------------------------------------
>  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   324.33  PRESS =     0.
78c78
<  NSTEP =        3   TIME(PS) =       1.506  TEMP(K) =   320.48  PRESS =     0.
>  Etot   =     -1178.1253  EKtot   =      1998.3091  EPtot      =     -3176.4344
79c79
<  Etot   =     -1175.1760  EKtot   =      1974.5491  EPtot      =     -3149.7251
>  BOND   =       422.0373  ANGLE   =      1364.5434  DIHED      =       796.0257
80c80
<  BOND   =       437.5632  ANGLE   =      1393.8188  DIHED      =       794.4009
>  1-4 NB =       522.8543  1-4 EEL =      7884.7584  VDWAALS    =     -1158.4893
81c81
<  1-4 NB =       521.3706  1-4 EEL =      7883.0168  VDWAALS    =     -1162.9855
>  EELEC  =      -393.4558  EGB     =    -12614.7085  RESTRAINT  =         0.
82c82
<  EELEC  =      -401.5651  EGB     =    -12615.3447  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
83c83
<  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =       1.506  TEMP(K) =   320.48  PRESS =     0.
84c84
<  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   299.84  PRESS =     0.
>  Etot   =     -1175.1763  EKtot   =      1974.5488  EPtot      =     -3149.7251
85c85
<  Etot   =     -1164.7795  EKtot   =      1847.3903  EPtot      =     -3012.1698
>  BOND   =       437.5632  ANGLE   =      1393.8188  DIHED      =       794.4009
86c86
<  BOND   =       473.9345  ANGLE   =      1504.6543  DIHED      =       796.0524
>  1-4 NB =       521.3706  1-4 EEL =      7883.0168  VDWAALS    =     -1162.9856
87c87
<  1-4 NB =       522.8630  1-4 EEL =      7876.8546  VDWAALS    =     -1163.4912
>  EELEC  =      -401.5652  EGB     =    -12615.3447  RESTRAINT  =         0.
88c88
<  EELEC  =      -405.9732  EGB     =    -12617.0641  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
89c89
<  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   299.84  PRESS =     0.
90c90
<  NSTEP =        5   TIME(PS) =       1.510  TEMP(K) =   285.09  PRESS =     0.
>  Etot   =     -1164.7795  EKtot   =      1847.3903  EPtot      =     -3012.1697
91c91
<  Etot   =     -1158.9170  EKtot   =      1756.5427  EPtot      =     -2915.4598
>  BOND   =       473.9345  ANGLE   =      1504.6543  DIHED      =       796.0524
92c92
<  BOND   =       490.4629  ANGLE   =      1589.6389  DIHED      =       799.8346
>  1-4 NB =       522.8630  1-4 EEL =      7876.8546  VDWAALS    =     -1163.4912
93c93
<  1-4 NB =       524.4231  1-4 EEL =      7867.5451  VDWAALS    =     -1161.8731
>  EELEC  =      -405.9732  EGB     =    -12617.0640  RESTRAINT  =         0.
94c94
<  EELEC  =      -407.2066  EGB     =    -12618.2847  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
95c95
<  ------------------------------------------------------------------------------
>  NSTEP =        5   TIME(PS) =       1.510  TEMP(K) =   285.09  PRESS =     0.
96c96
<  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   289.43  PRESS =     0.
>  Etot   =     -1158.9171  EKtot   =      1756.5427  EPtot      =     -2915.4598
97c97
<  Etot   =     -1163.3165  EKtot   =      1783.2397  EPtot      =     -2946.5562
>  BOND   =       490.4629  ANGLE   =      1589.6389  DIHED      =       799.8346
98c98
<  BOND   =       474.7543  ANGLE   =      1579.0933  DIHED      =       804.1208
>  1-4 NB =       524.4231  1-4 EEL =      7867.5451  VDWAALS    =     -1161.8731
99c99
<  1-4 NB =       523.3964  1-4 EEL =      7856.9333  VDWAALS    =     -1160.5622
>  EELEC  =      -407.2066  EGB     =    -12618.2847  RESTRAINT  =         0.
100c100
<  EELEC  =      -406.2898  EGB     =    -12618.0023  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
101c101
<  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   289.43  PRESS =     0.
102c102
<  NSTEP =        7   TIME(PS) =       1.514  TEMP(K) =   303.58  PRESS =     0.
>  Etot   =     -1163.3165  EKtot   =      1783.2397  EPtot      =     -2946.5562
103c103
<  Etot   =     -1171.7769  EKtot   =      1870.4341  EPtot      =     -3042.2110
>  BOND   =       474.7543  ANGLE   =      1579.0933  DIHED      =       804.1208
104c104
<  BOND   =       452.3389  ANGLE   =      1509.2254  DIHED      =       808.3025
>  1-4 NB =       523.3964  1-4 EEL =      7856.9333  VDWAALS    =     -1160.5622
105c105
<  1-4 NB =       520.8450  1-4 EEL =      7847.2281  VDWAALS    =     -1159.6768
>  EELEC  =      -406.2898  EGB     =    -12618.0023  RESTRAINT  =         0.
106c106
<  EELEC  =      -404.1162  EGB     =    -12616.3580  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
107c107
<  ------------------------------------------------------------------------------
>  NSTEP =        7   TIME(PS) =       1.514  TEMP(K) =   303.58  PRESS =     0.
108c108
<  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   309.38  PRESS =     0.
>  Etot   =     -1171.7768  EKtot   =      1870.4341  EPtot      =     -3042.2109
109c109
<  Etot   =     -1173.9839  EKtot   =      1906.1749  EPtot      =     -3080.1589
>  BOND   =       452.3389  ANGLE   =      1509.2254  DIHED      =       808.3025
110c110
<  BOND   =       446.7509  ANGLE   =      1472.5014  DIHED      =       812.5080
>  1-4 NB =       520.8450  1-4 EEL =      7847.2281  VDWAALS    =     -1159.6768
111c111
<  1-4 NB =       519.7558  1-4 EEL =      7840.6603  VDWAALS    =     -1156.6707
>  EELEC  =      -404.1162  EGB     =    -12616.3579  RESTRAINT  =         0.
112c112
<  EELEC  =      -401.6646  EGB     =    -12613.9999  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
113c113
<  ------------------------------------------------------------------------------
>  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   309.38  PRESS =     0.
114c114
<  NSTEP =        9   TIME(PS) =       1.518  TEMP(K) =   301.80  PRESS =     0.
>  Etot   =     -1173.9839  EKtot   =      1906.1749  EPtot      =     -3080.1588
115c115
<  Etot   =     -1168.4348  EKtot   =      1859.4822  EPtot      =     -3027.9169
>  BOND   =       446.7509  ANGLE   =      1472.5014  DIHED      =       812.5080
116c116
<  BOND   =       449.1467  ANGLE   =      1510.0714  DIHED      =       816.4988
>  1-4 NB =       519.7558  1-4 EEL =      7840.6603  VDWAALS    =     -1156.6708
117c117
<  1-4 NB =       521.0178  1-4 EEL =      7838.8606  VDWAALS    =     -1151.9516
>  EELEC  =      -401.6646  EGB     =    -12613.9998  RESTRAINT  =         0.
118c118
<  EELEC  =      -400.2547  EGB     =    -12611.3059  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
119c119
<  ------------------------------------------------------------------------------
>  NSTEP =        9   TIME(PS) =       1.518  TEMP(K) =   301.80  PRESS =     0.
120c120
<  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   292.39  PRESS =     0.
>  Etot   =     -1168.4348  EKtot   =      1859.4822  EPtot      =     -3027.9170
121c121
<  Etot   =     -1163.2103  EKtot   =      1801.4966  EPtot      =     -2964.7069
>  BOND   =       449.1467  ANGLE   =      1510.0714  DIHED      =       816.4988
122c122
<  BOND   =       439.1035  ANGLE   =      1569.4240  DIHED      =       819.4388
>  1-4 NB =       521.0178  1-4 EEL =      7838.8606  VDWAALS    =     -1151.9516
123c123
<  1-4 NB =       523.2740  1-4 EEL =      7842.1896  VDWAALS    =     -1148.6504
>  EELEC  =      -400.2547  EGB     =    -12611.3059  RESTRAINT  =         0.
124c124
<  EELEC  =      -401.1840  EGB     =    -12608.3024  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
125c125
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   292.39  PRESS =     0.
126c126
<  NSTEP =       11   TIME(PS) =       1.522  TEMP(K) =   292.56  PRESS =     0.
>  Etot   =     -1163.2104  EKtot   =      1801.4965  EPtot      =     -2964.7069
127c127
<  Etot   =     -1164.2234  EKtot   =      1802.5598  EPtot      =     -2966.7832
>  BOND   =       439.1035  ANGLE   =      1569.4240  DIHED      =       819.4388
128c128
<  BOND   =       421.0510  ANGLE   =      1574.1219  DIHED      =       820.7752
>  1-4 NB =       523.2740  1-4 EEL =      7842.1896  VDWAALS    =     -1148.6504
129c129
<  1-4 NB =       525.6315  1-4 EEL =      7849.5093  VDWAALS    =     -1147.7940
>  EELEC  =      -401.1840  EGB     =    -12608.3023  RESTRAINT  =         0.
130c130
<  EELEC  =      -405.0370  EGB     =    -12605.0412  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
131c131
<  ------------------------------------------------------------------------------
>  NSTEP =       11   TIME(PS) =       1.522  TEMP(K) =   292.56  PRESS =     0.
132c132
<  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   300.50  PRESS =     0.
>  Etot   =     -1164.2234  EKtot   =      1802.5598  EPtot      =     -2966.7832
133c133
<  Etot   =     -1168.8873  EKtot   =      1851.4976  EPtot      =     -3020.3848
>  BOND   =       421.0510  ANGLE   =      1574.1219  DIHED      =       820.7752
134c134
<  BOND   =       419.0806  ANGLE   =      1514.9634  DIHED      =       820.9178
>  1-4 NB =       525.6315  1-4 EEL =      7849.5093  VDWAALS    =     -1147.7940
135c135
<  1-4 NB =       528.3173  1-4 EEL =      7858.5935  VDWAALS    =     -1148.7704
>  EELEC  =      -405.0370  EGB     =    -12605.0412  RESTRAINT  =         0.
136c136
<  EELEC  =      -411.2585  EGB     =    -12602.2285  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
137c137
<  ------------------------------------------------------------------------------
>  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   300.50  PRESS =     0.
138c138
<  NSTEP =       13   TIME(PS) =       1.526  TEMP(K) =   306.12  PRESS =     0.
>  Etot   =     -1168.8873  EKtot   =      1851.4976  EPtot      =     -3020.3848
139c139
<  Etot   =     -1171.3676  EKtot   =      1886.1144  EPtot      =     -3057.4820
>  BOND   =       419.0806  ANGLE   =      1514.9634  DIHED      =       820.9178
140c140
<  BOND   =       439.0128  ANGLE   =      1454.6592  DIHED      =       821.0723
>  1-4 NB =       528.3173  1-4 EEL =      7858.5935  VDWAALS    =     -1148.7704
141c141
<  1-4 NB =       531.2843  1-4 EEL =      7867.0317  VDWAALS    =     -1151.3687
>  EELEC  =      -411.2585  EGB     =    -12602.2285  RESTRAINT  =         0.
142c142
<  EELEC  =      -418.5828  EGB     =    -12600.5906  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
143c143
<  ------------------------------------------------------------------------------
>  NSTEP =       13   TIME(PS) =       1.526  TEMP(K) =   306.12  PRESS =     0.
144c144
<  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   303.52  PRESS =     0.
>  Etot   =     -1171.3675  EKtot   =      1886.1145  EPtot      =     -3057.4820
145c145
<  Etot   =     -1169.9996  EKtot   =      1870.0769  EPtot      =     -3040.0765
>  BOND   =       439.0128  ANGLE   =      1454.6591  DIHED      =       821.0723
146c146
<  BOND   =       457.4128  ANGLE   =      1453.7187  DIHED      =       822.5161
>  1-4 NB =       531.2843  1-4 EEL =      7867.0317  VDWAALS    =     -1151.3687
147c147
<  1-4 NB =       534.1447  1-4 EEL =      7873.0630  VDWAALS    =     -1154.9846
>  EELEC  =      -418.5828  EGB     =    -12600.5906  RESTRAINT  =         0.
148c148
<  EELEC  =      -425.8574  EGB     =    -12600.0898  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
149c149
<  ------------------------------------------------------------------------------
>  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   303.52  PRESS =     0.
150c150
<  NSTEP =       15   TIME(PS) =       1.530  TEMP(K) =   295.42  PRESS =     0.
>  Etot   =     -1169.9996  EKtot   =      1870.0768  EPtot      =     -3040.0764
151c151
<  Etot   =     -1166.9977  EKtot   =      1820.1846  EPtot      =     -2987.1823
>  BOND   =       457.4128  ANGLE   =      1453.7187  DIHED      =       822.5161
152c152
<  BOND   =       454.3412  ANGLE   =      1510.2583  DIHED      =       825.4808
>  1-4 NB =       534.1447  1-4 EEL =      7873.0630  VDWAALS    =     -1154.9847
153c153
<  1-4 NB =       536.8054  1-4 EEL =      7875.9759  VDWAALS    =     -1157.8657
>  EELEC  =      -425.8573  EGB     =    -12600.0898  RESTRAINT  =         0.
154c154
<  EELEC  =      -432.4150  EGB     =    -12599.7631  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
155c155
<  ------------------------------------------------------------------------------
>  NSTEP =       15   TIME(PS) =       1.530  TEMP(K) =   295.42  PRESS =     0.
156c156
<  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   288.75  PRESS =     0.
>  Etot   =     -1166.9976  EKtot   =      1820.1846  EPtot      =     -2987.1822
157c157
<  Etot   =     -1164.7797  EKtot   =      1779.0642  EPtot      =     -2943.8439
>  BOND   =       454.3412  ANGLE   =      1510.2583  DIHED      =       825.4808
158c158
<  BOND   =       439.8158  ANGLE   =      1568.3578  DIHED      =       828.6567
>  1-4 NB =       536.8054  1-4 EEL =      7875.9759  VDWAALS    =     -1157.8657
159c159
<  1-4 NB =       538.6611  1-4 EEL =      7876.0933  VDWAALS    =     -1159.0171
>  EELEC  =      -432.4150  EGB     =    -12599.7629  RESTRAINT  =         0.
160c160
<  EELEC  =      -438.0156  EGB     =    -12598.3958  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
161c161
<  ------------------------------------------------------------------------------
>  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   288.75  PRESS =     0.
162c162
<  NSTEP =       17   TIME(PS) =       1.534  TEMP(K) =   288.62  PRESS =     0.
>  Etot   =     -1164.7796  EKtot   =      1779.0642  EPtot      =     -2943.8439
163c163
<  Etot   =     -1164.9012  EKtot   =      1778.2948  EPtot      =     -2943.1960
>  BOND   =       439.8158  ANGLE   =      1568.3578  DIHED      =       828.6567
164c164
<  BOND   =       436.7772  ANGLE   =      1574.5170  DIHED      =       830.2797
>  1-4 NB =       538.6611  1-4 EEL =      7876.0933  VDWAALS    =     -1159.0171
165c165
<  1-4 NB =       538.5027  1-4 EEL =      7874.5075  VDWAALS    =     -1159.4224
>  EELEC  =      -438.0156  EGB     =    -12598.3958  RESTRAINT  =         0.
166c166
<  EELEC  =      -442.7532  EGB     =    -12595.6045  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
167c167
<  ------------------------------------------------------------------------------
>  NSTEP =       17   TIME(PS) =       1.534  TEMP(K) =   288.62  PRESS =     0.
168c168
<  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   294.60  PRESS =     0.
>  Etot   =     -1164.9011  EKtot   =      1778.2948  EPtot      =     -2943.1959
169c169
<  Etot   =     -1167.5068  EKtot   =      1815.1199  EPtot      =     -2982.6267
>  BOND   =       436.7772  ANGLE   =      1574.5170  DIHED      =       830.2797
170c170
<  BOND   =       448.8129  ANGLE   =      1528.6120  DIHED      =       830.1143
>  1-4 NB =       538.5027  1-4 EEL =      7874.5075  VDWAALS    =     -1159.4224
171c171
<  1-4 NB =       536.0641  1-4 EEL =      7872.6712  VDWAALS    =     -1160.0962
>  EELEC  =      -442.7533  EGB     =    -12595.6043  RESTRAINT  =         0.
172c172
<  EELEC  =      -446.9414  EGB     =    -12591.8635  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
173c173
<  ------------------------------------------------------------------------------
>  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   294.60  PRESS =     0.
174c174
<  NSTEP =       19   TIME(PS) =       1.538  TEMP(K) =   300.81  PRESS =     0.
>  Etot   =     -1167.5069  EKtot   =      1815.1198  EPtot      =     -2982.6266
175c175
<  Etot   =     -1170.3384  EKtot   =      1853.3923  EPtot      =     -3023.7307
>  BOND   =       448.8129  ANGLE   =      1528.6120  DIHED      =       830.1143
176c176
<  BOND   =       458.5791  ANGLE   =      1481.9049  DIHED      =       829.9529
>  1-4 NB =       536.0641  1-4 EEL =      7872.6712  VDWAALS    =     -1160.0963
177c177
<  1-4 NB =       533.3693  1-4 EEL =      7871.8164  VDWAALS    =     -1160.4508
>  EELEC  =      -446.9414  EGB     =    -12591.8634  RESTRAINT  =         0.
178c178
<  EELEC  =      -450.8820  EGB     =    -12588.0205  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
179c179
<  ------------------------------------------------------------------------------
>  NSTEP =       19   TIME(PS) =       1.538  TEMP(K) =   300.81  PRESS =     0.
180c180
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   301.05  PRESS =     0.
>  Etot   =     -1170.3384  EKtot   =      1853.3923  EPtot      =     -3023.7307
181c181
<  Etot   =     -1170.6011  EKtot   =      1854.8838  EPtot      =     -3025.4849
>  BOND   =       458.5791  ANGLE   =      1481.9049  DIHED      =       829.9529
182c182
<  BOND   =       455.2904  ANGLE   =      1481.5348  DIHED      =       831.5754
>  1-4 NB =       533.3693  1-4 EEL =      7871.8164  VDWAALS    =     -1160.4509
183c183
<  1-4 NB =       532.9583  1-4 EEL =      7872.4245  VDWAALS    =     -1159.7969
>  EELEC  =      -450.8820  EGB     =    -12588.0205  RESTRAINT  =         0.
184c184
<  EELEC  =      -454.4713  EGB     =    -12585.0002  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
185c185
<  ------------------------------------------------------------------------------
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   301.05  PRESS =     0.
186c186
<       A V E R A G E S   O V E R      20 S T E P S
>  Etot   =     -1170.6010  EKtot   =      1854.8838  EPtot      =     -3025.4848
187c187
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   300.18  PRESS =     0.
>  BOND   =       455.2904  ANGLE   =      1481.5348  DIHED      =       831.5754
188c188
<  Etot   =     -1168.3459  EKtot   =      1849.4858  EPtot      =     -3017.8318
>  1-4 NB =       532.9584  1-4 EEL =      7872.4245  VDWAALS    =     -1159.7969
189c189
<  BOND   =       448.1269  ANGLE   =      1504.0102  DIHED      =       815.4337
>  EELEC  =      -454.4713  EGB     =    -12585.0000  RESTRAINT  =         0.
190c190
<  1-4 NB =       528.1245  1-4 EEL =      7865.5689  VDWAALS    =     -1156.7647
>  ------------------------------------------------------------------------------
191c191
<  EELEC  =      -416.5257  EGB     =    -12605.8056  RESTRAINT  =         0.
>       A V E R A G E S   O V E R      20 S T E P S
192c192
<  ------------------------------------------------------------------------------
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   300.18  PRESS =     0.
193c193
<       R M S  F L U C T U A T I O N S
>  Etot   =     -1168.3459  EKtot   =      1849.4858  EPtot      =     -3017.8317
194c194
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =     9.87  PRESS =     0.
>  BOND   =       448.1269  ANGLE   =      1504.0102  DIHED      =       815.4337
195c195
<  Etot   =         4.5057  EKtot   =        60.8056  EPtot      =        65.0422
>  1-4 NB =       528.1245  1-4 EEL =      7865.5689  VDWAALS    =     -1156.7647
196c196
<  BOND   =        17.6193  ANGLE   =        60.9018  DIHED      =        12.6487
>  EELEC  =      -416.5257  EGB     =    -12605.8055  RESTRAINT  =         0.
197c197
<  1-4 NB =         6.3089  1-4 EEL =        14.4118  VDWAALS    =         4.8881
>  ------------------------------------------------------------------------------
198c198
<  EELEC  =        20.3521  EGB     =        10.3335  RESTRAINT  =         0.
>       R M S  F L U C T U A T I O N S
199c199
<  ------------------------------------------------------------------------------
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =     9.87  PRESS =     0.
200c200
< --------------------------------------------------------------------------------
>  Etot   =         4.5057  EKtot   =        60.8056  EPtot      =        65.0422
201c201
<    5.  TIMINGS
>  BOND   =        17.6193  ANGLE   =        60.9018  DIHED      =        12.6487
202c202
< --------------------------------------------------------------------------------
>  1-4 NB =         6.3089  1-4 EEL =        14.4118  VDWAALS    =         4.8881
---------------------------------------
possible FAILURE:  check myoglobin_md_igb8_gbsa.out.dif
/home/amber/Software/amber14/test/cuda/myoglobin
50c50
< Frozen or restrained atoms:
>      gb_alpha_hnu  =   0.53705, gb_beta_hnu   =   0.36286,  gb_gamma_hnu  =    0.11670
51c51
<      ibelly  =       0, ntr     =       0
>      gb_alpha_cnu  =   0.33167, gb_beta_cnu   =   0.19684,  gb_gamma_cnu  =    0.09342
52c52
< Molecular dynamics:
>      gb_alpha_nnu  =   0.68631, gb_beta_nnu   =   0.46319,  gb_gamma_nnu  =    0.13872
53c53
<      nstlim  =        20, nscm    =         0, nrespa  =         1
>      gb_alpha_onu  =   0.60634, gb_beta_onu   =   0.46301,  gb_gamma_onu  =    0.14226
54c54
<      t       =   0., dt      =   0.00200, vlimit  =  -1.00000
>      gb_alpha_pnu  =   0.41836, gb_beta_pnu   =   0.29005,  gb_gamma_pnu  =    0.10642
55c55
< SHAKE:
> Frozen or restrained atoms:
56c56
<      ntc     =       2, jfastw  =       0
>      ibelly  =       0, ntr     =       0
57c57
<      tol     =   0.
> Molecular dynamics:
58c58
< --------------------------------------------------------------------------------
>      nstlim  =        20, nscm    =         0, nrespa  =         1
59c59
<    3.  ATOMIC COORDINATES AND VELOCITIES
>      t       =   0., dt      =   0.00200, vlimit  =  -1.00000
60c60
< --------------------------------------------------------------------------------
> SHAKE:
61c61
<  begin time read from input coords =     1.500 ps
>      ntc     =       2, jfastw  =       0
62c62
<  Number of triangulated 3-point waters found:        0
>      tol     =   0.
64c64
<    4.  RESULTS
>    3.  ATOMIC COORDINATES AND VELOCITIES
66c66
<  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   324.34  PRESS =     0.
>  begin time read from input coords =     1.500 ps
67c67
<  Etot   =     -1128.8662  EKtot   =      1998.3502  EPtot      =     -3127.2165
>  Number of triangulated 3-point waters found:        0
68c68
<  BOND   =       422.0436  ANGLE   =      1364.5383  DIHED      =       796.0265
> --------------------------------------------------------------------------------
69c69
<  1-4 NB =       522.8514  1-4 EEL =      7884.7419  VDWAALS    =     -1158.4900
>    4.  RESULTS
70c70
<  EELEC  =      -393.4508  EGB     =    -12614.7003  RESTRAINT  =         0.
> --------------------------------------------------------------------------------
71c71
<  ESURF=        49.2229
>  NSTEP =        2   TIME(PS) =       1.504  TEMP(K) =   324.34  PRESS =     0.
72c72
<  ------------------------------------------------------------------------------
>  Etot   =     -1128.8663  EKtot   =      1998.3502  EPtot      =     -3127.2166
73c73
<  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   299.85  PRESS =     0.
>  BOND   =       422.0436  ANGLE   =      1364.5383  DIHED      =       796.0265
74c74
<  Etot   =     -1115.4718  EKtot   =      1847.4810  EPtot      =     -2962.9527
>  1-4 NB =       522.8514  1-4 EEL =      7884.7419  VDWAALS    =     -1158.4900
75c75
<  BOND   =       473.9701  ANGLE   =      1504.6501  DIHED      =       796.0578
>  EELEC  =      -393.4508  EGB     =    -12614.7003  RESTRAINT  =         0.
76c76
<  1-4 NB =       522.8459  1-4 EEL =      7876.7636  VDWAALS    =     -1163.4959
>  ESURF=        49.2229
77c77
<  EELEC  =      -405.9313  EGB     =    -12617.0242  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
78c78
<  ESURF=        49.2111
>  NSTEP =        4   TIME(PS) =       1.508  TEMP(K) =   299.85  PRESS =     0.
79c79
<  ------------------------------------------------------------------------------
>  Etot   =     -1115.4718  EKtot   =      1847.4810  EPtot      =     -2962.9528
80c80
<  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   289.44  PRESS =     0.
>  BOND   =       473.9701  ANGLE   =      1504.6501  DIHED      =       796.0578
81c81
<  Etot   =     -1113.9973  EKtot   =      1783.3500  EPtot      =     -2897.3473
>  1-4 NB =       522.8459  1-4 EEL =      7876.7636  VDWAALS    =     -1163.4959
82c82
<  BOND   =       474.8295  ANGLE   =      1579.1017  DIHED      =       804.1326
>  EELEC  =      -405.9313  EGB     =    -12617.0242  RESTRAINT  =         0.
83c83
<  1-4 NB =       523.3557  1-4 EEL =      7856.7316  VDWAALS    =     -1160.5782
>  ESURF=        49.2111
84c84
<  EELEC  =      -406.1572  EGB     =    -12617.9347  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
85c85
<  ESURF=        49.1717
>  NSTEP =        6   TIME(PS) =       1.512  TEMP(K) =   289.44  PRESS =     0.
86c86
<  ------------------------------------------------------------------------------
>  Etot   =     -1113.9975  EKtot   =      1783.3499  EPtot      =     -2897.3473
87c87
<  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   309.40  PRESS =     0.
>  BOND   =       474.8295  ANGLE   =      1579.1017  DIHED      =       804.1326
88c88
<  Etot   =     -1124.6353  EKtot   =      1906.3022  EPtot      =     -3030.9375
>  1-4 NB =       523.3557  1-4 EEL =      7856.7316  VDWAALS    =     -1160.5782
89c89
<  BOND   =       446.8822  ANGLE   =      1472.4822  DIHED      =       812.5219
>  EELEC  =      -406.1573  EGB     =    -12617.9347  RESTRAINT  =         0.
90c90
<  1-4 NB =       519.6845  1-4 EEL =      7840.3263  VDWAALS    =     -1156.7070
>  ESURF=        49.1717
91c91
<  EELEC  =      -401.3751  EGB     =    -12613.9259  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
92c92
<  ESURF=        49.1734
>  NSTEP =        8   TIME(PS) =       1.516  TEMP(K) =   309.40  PRESS =     0.
93c93
<  ------------------------------------------------------------------------------
>  Etot   =     -1124.6353  EKtot   =      1906.3022  EPtot      =     -3030.9375
94c94
<  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   292.40  PRESS =     0.
>  BOND   =       446.8822  ANGLE   =      1472.4822  DIHED      =       812.5219
95c95
<  Etot   =     -1113.8391  EKtot   =      1801.5844  EPtot      =     -2915.4234
>  1-4 NB =       519.6845  1-4 EEL =      7840.3263  VDWAALS    =     -1156.7070
96c96
<  BOND   =       439.3126  ANGLE   =      1569.4009  DIHED      =       819.4571
>  EELEC  =      -401.3751  EGB     =    -12613.9259  RESTRAINT  =         0.
97c97
<  1-4 NB =       523.1698  1-4 EEL =      7841.7028  VDWAALS    =     -1148.7107
>  ESURF=        49.1734
98c98
<  EELEC  =      -400.6946  EGB     =    -12608.2362  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
99c99
<  ESURF=        49.1748
>  NSTEP =       10   TIME(PS) =       1.520  TEMP(K) =   292.40  PRESS =     0.
100c100
<  ------------------------------------------------------------------------------
>  Etot   =     -1113.8390  EKtot   =      1801.5844  EPtot      =     -2915.4234
101c101
<  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   300.51  PRESS =     0.
>  BOND   =       439.3126  ANGLE   =      1569.4010  DIHED      =       819.4571
102c102
<  Etot   =     -1119.4895  EKtot   =      1851.5431  EPtot      =     -2971.0326
>  1-4 NB =       523.1698  1-4 EEL =      7841.7028  VDWAALS    =     -1148.7108
103c103
<  BOND   =       419.3340  ANGLE   =      1514.9533  DIHED      =       820.9554
>  EELEC  =      -400.6946  EGB     =    -12608.2361  RESTRAINT  =         0.
104c104
<  1-4 NB =       528.1769  1-4 EEL =      7857.9408  VDWAALS    =     -1148.8486
>  ESURF=        49.1748
105c105
<  EELEC  =      -410.5622  EGB     =    -12602.1696  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
106c106
<  ESURF=        49.1874
>  NSTEP =       12   TIME(PS) =       1.524  TEMP(K) =   300.51  PRESS =     0.
107c107
<  ------------------------------------------------------------------------------
>  Etot   =     -1119.4894  EKtot   =      1851.5431  EPtot      =     -2971.0325
108c108
<  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   303.52  PRESS =     0.
>  BOND   =       419.3340  ANGLE   =      1514.9533  DIHED      =       820.9554
109c109
<  Etot   =     -1120.4737  EKtot   =      1870.0879  EPtot      =     -2990.5616
>  1-4 NB =       528.1769  1-4 EEL =      7857.9408  VDWAALS    =     -1148.8486
110c110
<  BOND   =       457.6690  ANGLE   =      1453.7481  DIHED      =       822.5861
>  EELEC  =      -410.5623  EGB     =    -12602.1694  RESTRAINT  =         0.
111c111
<  1-4 NB =       533.9604  1-4 EEL =      7872.2551  VDWAALS    =     -1155.0898
>  ESURF=        49.1874
112c112
<  EELEC  =      -424.9616  EGB     =    -12600.0416  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
113c113
<  ESURF=        49.3126
>  NSTEP =       14   TIME(PS) =       1.528  TEMP(K) =   303.52  PRESS =     0.
114c114
<  ------------------------------------------------------------------------------
>  Etot   =     -1120.4739  EKtot   =      1870.0876  EPtot      =     -2990.5616
115c115
<  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   288.74  PRESS =     0.
>  BOND   =       457.6690  ANGLE   =      1453.7481  DIHED      =       822.5861
116c116
<  Etot   =     -1115.1105  EKtot   =      1779.0015  EPtot      =     -2894.1119
>  1-4 NB =       533.9604  1-4 EEL =      7872.2551  VDWAALS    =     -1155.0899
117c117
<  BOND   =       440.0448  ANGLE   =      1568.4816  DIHED      =       828.7577
>  EELEC  =      -424.9617  EGB     =    -12600.0414  RESTRAINT  =         0.
118c118
<  1-4 NB =       538.4270  1-4 EEL =      7875.1595  VDWAALS    =     -1159.1648
>  ESURF=        49.3126
119c119
<  EELEC  =      -436.9132  EGB     =    -12598.3768  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
120c120
<  ESURF=        49.4725
>  NSTEP =       16   TIME(PS) =       1.532  TEMP(K) =   288.74  PRESS =     0.
121c121
<  ------------------------------------------------------------------------------
>  Etot   =     -1115.1106  EKtot   =      1779.0013  EPtot      =     -2894.1120
122c122
<  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   294.59  PRESS =     0.
>  BOND   =       440.0448  ANGLE   =      1568.4816  DIHED      =       828.7577
123c123
<  Etot   =     -1117.8986  EKtot   =      1815.0295  EPtot      =     -2932.9281
>  1-4 NB =       538.4270  1-4 EEL =      7875.1595  VDWAALS    =     -1159.1649
124c124
<  BOND   =       448.9878  ANGLE   =      1528.7759  DIHED      =       830.2348
>  EELEC  =      -436.9132  EGB     =    -12598.3769  RESTRAINT  =         0.
125c125
<  1-4 NB =       535.7841  1-4 EEL =      7871.6315  VDWAALS    =     -1160.2979
>  ESURF=        49.4725
126c126
<  EELEC  =      -445.6142  EGB     =    -12591.8924  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
127c127
<  ESURF=        49.4623
>  NSTEP =       18   TIME(PS) =       1.536  TEMP(K) =   294.59  PRESS =     0.
128c128
<  ------------------------------------------------------------------------------
>  Etot   =     -1117.8986  EKtot   =      1815.0295  EPtot      =     -2932.9282
129c129
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   301.03  PRESS =     0.
>  BOND   =       448.9878  ANGLE   =      1528.7759  DIHED      =       830.2348
130c130
<  Etot   =     -1120.9870  EKtot   =      1854.7335  EPtot      =     -2975.7205
>  1-4 NB =       535.7841  1-4 EEL =      7871.6315  VDWAALS    =     -1160.2979
131c131
<  BOND   =       455.4412  ANGLE   =      1481.7204  DIHED      =       831.7090
>  EELEC  =      -445.6142  EGB     =    -12591.8924  RESTRAINT  =         0.
132c132
<  1-4 NB =       532.6564  1-4 EEL =      7871.2773  VDWAALS    =     -1160.0536
>  ESURF=        49.4623
133c133
<  EELEC  =      -452.9170  EGB     =    -12585.0830  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
134c134
<  ESURF=        49.5287
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   301.03  PRESS =     0.
135c135
<  ------------------------------------------------------------------------------
>  Etot   =     -1120.9868  EKtot   =      1854.7336  EPtot      =     -2975.7205
136c136
<       A V E R A G E S   O V E R      10 S T E P S
>  BOND   =       455.4412  ANGLE   =      1481.7204  DIHED      =       831.7090
137c137
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   300.38  PRESS =     0.
>  1-4 NB =       532.6564  1-4 EEL =      7871.2773  VDWAALS    =     -1160.0536
138c138
<  Etot   =     -1119.0769  EKtot   =      1850.7463  EPtot      =     -2969.8232
>  EELEC  =      -452.9170  EGB     =    -12585.0829  RESTRAINT  =         0.
139c139
<  BOND   =       447.8515  ANGLE   =      1503.7853  DIHED      =       816.2439
>  ESURF=        49.5287
140c140
<  1-4 NB =       528.0912  1-4 EEL =      7864.8530  VDWAALS    =     -1157.1436
>  ------------------------------------------------------------------------------
141c141
<  EELEC  =      -417.8577  EGB     =    -12604.9385  RESTRAINT  =         0.
>       A V E R A G E S   O V E R      10 S T E P S
142c142
<  ESURF=        49.2917
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =   300.38  PRESS =     0.
143c143
<  ------------------------------------------------------------------------------
>  Etot   =     -1119.0769  EKtot   =      1850.7463  EPtot      =     -2969.8232
144c144
<       R M S  F L U C T U A T I O N S
>  BOND   =       447.8515  ANGLE   =      1503.7853  DIHED      =       816.2439
145c145
<  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =    10.09  PRESS =     0.
>  1-4 NB =       528.0912  1-4 EEL =      7864.8530  VDWAALS    =     -1157.1437
146c146
<  Etot   =         4.6460  EKtot   =        62.1746  EPtot      =        66.5783
>  EELEC  =      -417.8577  EGB     =    -12604.9384  RESTRAINT  =         0.
147c147
<  BOND   =        17.8308  ANGLE   =        61.8658  DIHED      =        12.8102
>  ESURF=        49.2917
148c148
<  1-4 NB =         6.2737  1-4 EEL =        14.2720  VDWAALS    =         4.6989
>  ------------------------------------------------------------------------------
149c149
<  EELEC  =        19.7673  EGB     =        10.6820  RESTRAINT  =         0.
>       R M S  F L U C T U A T I O N S
150c150
<  ESURF=         0.1351
>  NSTEP =       20   TIME(PS) =       1.540  TEMP(K) =    10.09  PRESS =     0.
151c151
<  ------------------------------------------------------------------------------
>  Etot   =         4.6460  EKtot   =        62.1746  EPtot      =        66.5783
152c152
< --------------------------------------------------------------------------------
>  BOND   =        17.8308  ANGLE   =        61.8658  DIHED      =        12.8102
153c153
<    5.  TIMINGS
>  1-4 NB =         6.2737  1-4 EEL =        14.2720  VDWAALS    =         4.6989
154c154
< --------------------------------------------------------------------------------
>  EELEC  =        19.7673  EGB     =        10.6820  RESTRAINT  =         0.
---------------------------------------
possible FAILURE:  check nucleosome_md1_ntt1.out.dif
/home/amber/Software/amber14/test/cuda/nucleosome
264c264
<  Etot   =         4.9734  EKtot   =        96.8899  EPtot      =       100.6862
>  Etot   =         4.9733  EKtot   =        96.8896  EPtot      =       100.6861
### Maximum absolute error in matching lines = 1.00e-04 at line 264 field 3
### Maximum relative error in matching lines = 2.01e-05 at line 264 field 3
---------------------------------------
possible FAILURE:  check nucleosome_md2_ntt0.out.dif
/home/amber/Software/amber14/test/cuda/nucleosome
261c261
<  Etot   =         3.4250  EKtot   =        62.6282  EPtot      =        65.3240
>  Etot   =         3.4249  EKtot   =        62.6284  EPtot      =        65.3239
### Maximum absolute error in matching lines = 1.00e-04 at line 261 field 3
### Maximum relative error in matching lines = 2.92e-05 at line 261 field 3
---------------------------------------
possible FAILURE:  check mdout.gb.amd3.dif
/home/amber/Software/amber14/test/cuda/amd/rna_gb
148c148
<  EELEC  =         7.0024  EGB     =         6.0751  RESTRAINT  =         0.
>  EELEC  =         7.0024  EGB     =         6.0750  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 1.00e-04 at line 148 field 6
### Maximum relative error in matching lines = 1.65e-05 at line 148 field 6
---------------------------------------
possible FAILURE:  check FactorIX_NVE.out.dif
/home/amber/Software/amber14/test/cuda/FactorIX_NVE
212c212
<  Etot   =         3.0639  EKtot   =       153.4602  EPtot      =       155.0059
>  Etot   =         3.0642  EKtot   =       153.4602  EPtot      =       155.0047
214c214
<  1-4 NB =        12.7278  1-4 EEL =        31.0434  VDWAALS    =       143.2238
>  1-4 NB =        12.7278  1-4 EEL =        31.0434  VDWAALS    =       143.2181
### Maximum absolute error in matching lines = 5.70e-03 at line 214 field 11
### Maximum relative error in matching lines = 9.79e-05 at line 212 field 3
---------------------------------------
possible FAILURE:  check mdout.pure_wat_oct_npt_ntt1.dif
/home/amber/Software/amber14/test/cuda/4096wat_oct
174c174
<  NSTEP =       11   TIME(PS) =       0.011  TEMP(K) =   174.25  PRESS =  5437.8
>  NSTEP =       11   TIME(PS) =       0.011  TEMP(K) =   174.25  PRESS =  5437.9
### Maximum absolute error in matching lines = 1.00e-01 at line 174 field 12
### Maximum relative error in matching lines = 1.84e-05 at line 174 field 12
---------------------------------------
possible FAILURE:  check jac.out.dif
/home/amber/Software/amber14/test/cuda/jac
112c112
<  Etot   =         0.2315  EKtot   =        47.0782  EPtot      =        47.0437
>  Etot   =         0.2320  EKtot   =        47.0783  EPtot      =        47.0433
114c114
<  1-4 NB =         3.2480  1-4 EEL =         4.7515  VDWAALS    =        48.2628
>  1-4 NB =         3.2479  1-4 EEL =         4.7515  VDWAALS    =        48.2630
115c115
<  EELEC  =        14.4373  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =        14.4365  EHBOND  =         0.  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 8.00e-04 at line 115 field 3
### Maximum relative error in matching lines = 2.16e-03 at line 112 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.dif
/home/amber/Software/amber14/test/cuda/dhfr
206c206
<  Etot   =         0.1630  EKtot   =        54.6594  EPtot      =        54.6896
>  Etot   =         0.1624  EKtot   =        54.6591  EPtot      =        54.6897
### Maximum absolute error in matching lines = 6.00e-04 at line 206 field 3
### Maximum relative error in matching lines = 3.69e-03 at line 206 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntr1.dif
/home/amber/Software/amber14/test/cuda/dhfr
267c267
<  Etot   =         0.2220  EKtot   =        63.7687  EPtot      =        63.8465
>  Etot   =         0.2224  EKtot   =        63.7689  EPtot      =        63.8466
### Maximum absolute error in matching lines = 4.00e-04 at line 267 field 3
### Maximum relative error in matching lines = 1.80e-03 at line 267 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntb2_ntt1_ntr1.dif
/home/amber/Software/amber14/test/cuda/dhfr
317c317
<  Etot   =         3.8154  EKtot   =       142.6411  EPtot      =       145.2393
>  Etot   =         3.8153  EKtot   =       142.6410  EPtot      =       145.2393
322c322
<  EKCMT  =        28.8355  VIRIAL  =       561.0684  VOLUME     =         4.4280
>  EKCMT  =        28.8354  VIRIAL  =       561.0682  VOLUME     =         4.4279
### Maximum absolute error in matching lines = 1.00e-04 at line 317 field 3
### Maximum relative error in matching lines = 2.62e-05 at line 317 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.noshake.dif
/home/amber/Software/amber14/test/cuda/dhfr
143c143
<  Etot   =        81.0199  EKtot   =      1383.8487  EPtot      =      1451.7977
>  Etot   =        81.0210  EKtot   =      1383.8482  EPtot      =      1451.7981
### Maximum absolute error in matching lines = 1.10e-03 at line 143 field 3
### Maximum relative error in matching lines = 1.36e-05 at line 143 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_pbc_md_NPT.dif
/home/amber/Software/amber14/test/cuda/chamber/dhfr_cmap_pbc
149c149
<  NSTEP =        7   TIME(PS) =       0.014  TEMP(K) =   162.32  PRESS =  1201.0
>  NSTEP =        7   TIME(PS) =       0.014  TEMP(K) =   162.32  PRESS =  1200.9
### Maximum absolute error in matching lines = 1.00e-01 at line 149 field 12
### Maximum relative error in matching lines = 8.33e-05 at line 149 field 12
---------------------------------------
possible FAILURE:  check mdout.pme.amd1.dif
/home/amber/Software/amber14/test/cuda/amd/dhfr_pme
109c109
<  EAMD_BOOST  =       317.0517
>  EAMD_BOOST  =       317.0463
116c116
<  EAMD_BOOST  =        14.5355
>  EAMD_BOOST  =        14.5349
123c123
<  EAMD_BOOST  =        16.0516
>  EAMD_BOOST  =        16.0520
137c137
<  EAMD_BOOST  =       152.9162
>  EAMD_BOOST  =       152.9134
144c144
<  EAMD_BOOST  =        82.7889
>  EAMD_BOOST  =        82.7880
179c179
<  EAMD_BOOST  =       296.5471
>  EAMD_BOOST  =       296.5436
186c186
<  EAMD_BOOST  =       106.3169
>  EAMD_BOOST  =       106.3149
193c193
<  EAMD_BOOST  =        39.5313
>  EAMD_BOOST  =        39.5305
214c214
<  EAMD_BOOST  =       212.5131
>  EAMD_BOOST  =       212.5104
221c221
<  EAMD_BOOST  =       155.0554
>  EAMD_BOOST  =       155.0537
249c249
<  EAMD_BOOST  =       219.3062
>  EAMD_BOOST  =       219.3030
256c256
<  EAMD_BOOST  =       130.7283
>  EAMD_BOOST  =       130.7266
268c268
<  Etot   =        14.0461  EKtot   =       503.3087  EPtot      =       505.4015
>  Etot   =        14.0463  EKtot   =       503.3077  EPtot      =       505.4000
### Maximum absolute error in matching lines = 5.40e-03 at line 109 field 3
### Maximum relative error in matching lines = 4.13e-05 at line 116 field 3
---------------------------------------
possible FAILURE:  check mdout.pme.amd2.dif
/home/amber/Software/amber14/test/cuda/amd/dhfr_pme
268c268
<  Etot   =         3.8209  EKtot   =       124.8035  EPtot      =       127.2864
>  Etot   =         3.8211  EKtot   =       124.8034  EPtot      =       127.2865
### Maximum absolute error in matching lines = 2.00e-04 at line 268 field 3
### Maximum relative error in matching lines = 5.23e-05 at line 268 field 3
---------------------------------------
possible FAILURE:  check mdout.pme.amd3.dif
/home/amber/Software/amber14/test/cuda/amd/dhfr_pme
102c102
<  EAMD_BOOST  =      1141.2716
>  EAMD_BOOST  =      1141.2597
109c109
<  EAMD_BOOST  =       311.0206
>  EAMD_BOOST  =       311.0152
116c116
<  EAMD_BOOST  =        12.6176
>  EAMD_BOOST  =        12.6173
123c123
<  EAMD_BOOST  =        14.9712
>  EAMD_BOOST  =        14.9710
144c144
<  EAMD_BOOST  =        84.2325
>  EAMD_BOOST  =        84.2316
179c179
<  EAMD_BOOST  =       281.2622
>  EAMD_BOOST  =       281.2574
186c186
<  EAMD_BOOST  =        97.7034
>  EAMD_BOOST  =        97.7008
221c221
<  EAMD_BOOST  =       158.1717
>  EAMD_BOOST  =       158.1700
228c228
<  EAMD_BOOST  =       119.2031
>  EAMD_BOOST  =       119.2008
256c256
<  EAMD_BOOST  =       121.9235
>  EAMD_BOOST  =       121.9209
268c268
<  Etot   =        14.2170  EKtot   =       500.6290  EPtot      =       502.6070
>  Etot   =        14.2167  EKtot   =       500.6274  EPtot      =       502.6060
### Maximum absolute error in matching lines = 1.19e-02 at line 102 field 3
### Maximum relative error in matching lines = 2.66e-05 at line 186 field 3
---------------------------------------
possible FAILURE:  check mdout.ips.amd1.dif
/home/amber/Software/amber14/test/cuda/amd/gact_ips
268c268
<  Etot   =         0.2869  EKtot   =       113.9217  EPtot      =       113.9784
>  Etot   =         0.2872  EKtot   =       113.9213  EPtot      =       113.9784
273c273
<  EKCMT  =        31.7646  VIRIAL  =       314.2225  VOLUME     =         0.2384
>  EKCMT  =        31.7646  VIRIAL  =       314.2226  VOLUME     =         0.2383
### Maximum absolute error in matching lines = 3.00e-04 at line 268 field 3
### Maximum relative error in matching lines = 1.05e-03 at line 268 field 3
---------------------------------------
possible FAILURE:  check mdout.ips.amd2.dif
/home/amber/Software/amber14/test/cuda/amd/gact_ips
268c268
<  Etot   =         0.4135  EKtot   =       120.4328  EPtot      =       120.4319
>  Etot   =         0.4131  EKtot   =       120.4327  EPtot      =       120.4319
### Maximum absolute error in matching lines = 4.00e-04 at line 268 field 3
### Maximum relative error in matching lines = 9.68e-04 at line 268 field 3
---------------------------------------
possible FAILURE:  check mdout.ips.amd3.dif
/home/amber/Software/amber14/test/cuda/amd/gact_ips
268c268
<  Etot   =         0.4135  EKtot   =       120.4328  EPtot      =       120.4319
>  Etot   =         0.4131  EKtot   =       120.4327  EPtot      =       120.4319
### Maximum absolute error in matching lines = 4.00e-04 at line 268 field 3
### Maximum relative error in matching lines = 9.68e-04 at line 268 field 3
---------------------------------------
possible FAILURE:  check mdout.dif
/home/amber/Software/amber14/test/cuda/scaledMD
165c165
<  Etot   =         0.3774  EKtot   =        64.9614  EPtot      =        65.2520
>  Etot   =         0.3773  EKtot   =        64.9614  EPtot      =        65.2520
### Maximum absolute error in matching lines = 1.00e-04 at line 165 field 3
### Maximum relative error in matching lines = 2.65e-04 at line 165 field 3
---------------------------------------
possible FAILURE:  check mdout.dif
/home/amber/Software/amber14/test/cuda/nmropt/pme/distance
314c314
<  Etot   =         0.9690  EKtot   =       152.3161  EPtot      =       152.9847
>  Etot   =         0.9682  EKtot   =       152.3158  EPtot      =       152.9846
### Maximum absolute error in matching lines = 8.00e-04 at line 314 field 3
### Maximum relative error in matching lines = 8.26e-04 at line 314 field 3
---------------------------------------
possible FAILURE:  check mdout.dif
/home/amber/Software/amber14/test/cuda/nmropt/pme/distance_COM
316c316
<  Etot   =         0.9687  EKtot   =       152.2821  EPtot      =       152.9509
>  Etot   =         0.9683  EKtot   =       152.2820  EPtot      =       152.9509
### Maximum absolute error in matching lines = 4.00e-04 at line 316 field 3
### Maximum relative error in matching lines = 4.13e-04 at line 316 field 3
---------------------------------------
possible FAILURE:  check mdout.dif
/home/amber/Software/amber14/test/cuda/nmropt/pme/jar_distance_COM
314c314
<  Etot   =         1.9161  EKtot   =       152.7815  EPtot      =       151.2894
>  Etot   =         1.9156  EKtot   =       152.7814  EPtot      =       151.2898
### Maximum absolute error in matching lines = 5.00e-04 at line 314 field 3
### Maximum relative error in matching lines = 2.61e-04 at line 314 field 3
---------------------------------------
possible FAILURE:  check mdout.dif
/home/amber/Software/amber14/test/cuda/nmropt/pme/jar_distance
312c312
<  Etot   =         4.9201  EKtot   =       152.7186  EPtot      =       148.3597
>  Etot   =         4.9196  EKtot   =       152.7184  EPtot      =       148.3601
### Maximum absolute error in matching lines = 5.00e-04 at line 312 field 3
### Maximum relative error in matching lines = 1.02e-04 at line 312 field 3
---------------------------------------
possible FAILURE:  check mdout.dif
/home/amber/Software/amber14/test/cuda/cnstph/explicit
145c145
<  NSTEP =       35   TIME(PS) =    2000.070  TEMP(K) =   300.85  PRESS =     9.1
>  NSTEP =       35   TIME(PS) =    2000.070  TEMP(K) =   300.85  PRESS =     9.2
147c147
<  BOND   =         3.6237  ANGLE   =         8.3170  DIHED      =        12.3096
>  BOND   =         3.6237  ANGLE   =         8.3169  DIHED      =        12.3096
150c150
<  EKCMT  =      1492.5143  VIRIAL  =      1482.4155  VOLUME     =     51225.9106
>  EKCMT  =      1492.5141  VIRIAL  =      1482.3937  VOLUME     =     51225.9096
161c161
<  NSTEP =       45   TIME(PS) =    2000.090  TEMP(K) =   304.91  PRESS =    77.8
>  NSTEP =       45   TIME(PS) =    2000.090  TEMP(K) =   304.91  PRESS =    77.7
198c198
<  EKCMT  =      1517.4917  VIRIAL  =      1575.0258  VOLUME     =     51239.8385
>  EKCMT  =      1517.4913  VIRIAL  =      1574.9961  VOLUME     =     51239.8373
227c227
<  BOND   =         1.8581  ANGLE   =         5.3310  DIHED      =        11.0651
>  BOND   =         1.8581  ANGLE   =         5.3309  DIHED      =        11.0651
228c228
<  1-4 NB =         4.3257  1-4 EEL =        53.5704  VDWAALS    =      2337.9799
>  1-4 NB =         4.3258  1-4 EEL =        53.5704  VDWAALS    =      2337.9791
230c230
<  EKCMT  =      1541.4935  VIRIAL  =      1596.5880  VOLUME     =     51235.0454
>  EKCMT  =      1541.4954  VIRIAL  =      1596.6169  VOLUME     =     51235.0438
235c235
<  BOND   =         1.5743  ANGLE   =         8.2239  DIHED      =        13.4389
>  BOND   =         1.5743  ANGLE   =         8.2242  DIHED      =        13.4389
238c238
<  EKCMT  =      1534.8292  VIRIAL  =      1408.1478  VOLUME     =     51241.0909
>  EKCMT  =      1534.8285  VIRIAL  =      1408.1729  VOLUME     =     51241.0886
243c243
<  BOND   =         1.4374  ANGLE   =         6.0757  DIHED      =        14.2563
>  BOND   =         1.4375  ANGLE   =         6.0755  DIHED      =        14.2563
246c246
<  EKCMT  =      1557.3491  VIRIAL  =      1724.7151  VOLUME     =     51241.1726
>  EKCMT  =      1557.3440  VIRIAL  =      1724.6837  VOLUME     =     51241.1706
252c252
<  BOND   =         4.6294  ANGLE   =         5.9762  DIHED      =        12.9694
>  BOND   =         4.6295  ANGLE   =         5.9764  DIHED      =        12.9690
255c255
<  EKCMT  =      1563.2299  VIRIAL  =      1901.2111  VOLUME     =     51235.9642
>  EKCMT  =      1563.2236  VIRIAL  =      1901.1889  VOLUME     =     51235.9625
269c269
<  Etot   =        43.0419  EKtot   =        45.7325  EPtot      =        36.3666
>  Etot   =        43.0414  EKtot   =        45.7336  EPtot      =        36.3662
271c271
<  1-4 NB =         0.7845  1-4 EEL =         5.6152  VDWAALS    =        36.8328
>  1-4 NB =         0.7845  1-4 EEL =         5.6152  VDWAALS    =        36.8324
272c272
<  EELEC  =        37.6255  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =        37.6241  EHBOND  =         0.  RESTRAINT  =         0.
273c273
<  EKCMT  =        29.8097  VIRIAL  =       231.7232  VOLUME     =        13.3442
>  EKCMT  =        29.8089  VIRIAL  =       231.7227  VOLUME     =        13.3443
### Maximum absolute error in matching lines = 1.00e-01 at line 145 field 12
### Maximum relative error in matching lines = 1.10e-02 at line 145 field 12
---------------------------------------
possible FAILURE:  check mdout.tip4pew_box_nvt.dif
/home/amber/Software/amber14/test/cuda/tip4pew
276c276
<  BOND   =         1.8635  ANGLE   =         2.8360  DIHED      =        10.3745
>  BOND   =         1.8635  ANGLE   =         2.8361  DIHED      =        10.3745
300c300
<  BOND   =         1.9184  ANGLE   =         2.7203  DIHED      =         9.7250
>  BOND   =         1.9184  ANGLE   =         2.7204  DIHED      =         9.7250
337c337
<  Etot   =        18.5957  EKtot   =       228.2833  EPtot      =       230.9680
>  Etot   =        18.5960  EKtot   =       228.2833  EPtot      =       230.9683
### Maximum absolute error in matching lines = 3.00e-04 at line 337 field 3
### Maximum relative error in matching lines = 3.68e-05 at line 300 field 6
---------------------------------------
possible FAILURE:  check mdout.tip4pew_oct_npt.dif
/home/amber/Software/amber14/test/cuda/tip4pew
120c120
<  NSTEP =        4   TIME(PS) =       0.008  TEMP(K) =   166.65  PRESS = -1760.7
>  NSTEP =        4   TIME(PS) =       0.008  TEMP(K) =   166.66  PRESS = -1760.7
248c248
<  NSTEP =       20   TIME(PS) =       0.040  TEMP(K) =   250.88  PRESS = -3394.7
>  NSTEP =       20   TIME(PS) =       0.040  TEMP(K) =   250.88  PRESS = -3394.6
### Maximum absolute error in matching lines = 1.00e-01 at line 248 field 12
### Maximum relative error in matching lines = 6.00e-05 at line 120 field 9
---------------------------------------
possible FAILURE:  check mdout.tip5p_box_nvt.dif
/home/amber/Software/amber14/test/cuda/tip5p
258c258
<  BOND   =         1.7723  ANGLE   =         5.3532  DIHED      =        11.0004
>  BOND   =         1.7723  ANGLE   =         5.3533  DIHED      =        11.0004
### Maximum absolute error in matching lines = 1.00e-04 at line 258 field 6
### Maximum relative error in matching lines = 1.87e-05 at line 258 field 6
---------------------------------------
possible FAILURE:  check mdout.tip5p_box_npt.dif
/home/amber/Software/amber14/test/cuda/tip5p
250c250
<  BOND   =         1.8506  ANGLE   =         4.2703  DIHED      =        10.8537
>  BOND   =         1.8507  ANGLE   =         4.2703  DIHED      =        10.8537
402c402
<  BOND   =         1.3424  ANGLE   =         4.5319  DIHED      =        10.2611
>  BOND   =         1.3424  ANGLE   =         4.5320  DIHED      =        10.2611
### Maximum absolute error in matching lines = 1.00e-04 at line 250 field 3
### Maximum relative error in matching lines = 5.40e-05 at line 250 field 3
---------------------------------------
possible FAILURE:  check mdout_nve_lipid14.dif
/home/amber/Software/amber14/test/cuda/lipid_npt_tests
209c209
<  Etot   =         2.7147  EKtot   =        53.3667  EPtot      =        55.5280
>  Etot   =         2.7155  EKtot   =        53.3661  EPtot      =        55.5281
211c211
<  1-4 NB =         5.8836  1-4 EEL =         5.1747  VDWAALS    =        24.8058
>  1-4 NB =         5.8836  1-4 EEL =         5.1748  VDWAALS    =        24.8058
### Maximum absolute error in matching lines = 8.00e-04 at line 209 field 3
### Maximum relative error in matching lines = 2.95e-04 at line 209 field 3
---------------------------------------
possible FAILURE:  check mdout_npt_isotropic_lipid14.dif
/home/amber/Software/amber14/test/cuda/lipid_npt_tests
257c257
<  Etot   =         2.6979  EKtot   =        53.3415  EPtot      =        55.4541
>  Etot   =         2.6980  EKtot   =        53.3416  EPtot      =        55.4540
### Maximum absolute error in matching lines = 1.00e-04 at line 257 field 3
### Maximum relative error in matching lines = 3.71e-05 at line 257 field 3
---------------------------------------
possible FAILURE:  check mdout_npt_semiisotropic_lipid14.dif
/home/amber/Software/amber14/test/cuda/lipid_npt_tests
105c105
<                                                     SURFTEN    =        -8.0616
>                                                     SURFTEN    =        -8.0615
282c282
<  Etot   =         2.6983  EKtot   =        53.3313  EPtot      =        55.4426
>  Etot   =         2.6987  EKtot   =        53.3308  EPtot      =        55.4424
### Maximum absolute error in matching lines = 4.00e-04 at line 282 field 3
### Maximum relative error in matching lines = 1.48e-04 at line 282 field 3
---------------------------------------
possible FAILURE:  check mdout.cellulose_nvt_256_128_128.dif
/home/amber/Software/amber14/test/cuda/cellulose
153c153
<  Etot   =        41.2715  EKtot   =      2721.5681  EPtot      =      2754.7798
>  Etot   =        41.2751  EKtot   =      2721.5595  EPtot      =      2754.7781
155c155
<  1-4 NB =        52.1843  1-4 EEL =         7.8096  VDWAALS    =       253.5702
>  1-4 NB =        52.1843  1-4 EEL =         7.8097  VDWAALS    =       253.5741
### Maximum absolute error in matching lines = 3.60e-03 at line 153 field 3
### Maximum relative error in matching lines = 8.72e-05 at line 153 field 3
---------------------------------------
possible FAILURE:  check mdout.cellulose_nvt.dif
/home/amber/Software/amber14/test/cuda/cellulose
213c213
<  Etot   =         5.8676  EKtot   =       273.2192  EPtot      =       276.4315
>  Etot   =         5.8626  EKtot   =       273.2229  EPtot      =       276.4282
### Maximum absolute error in matching lines = 5.00e-03 at line 213 field 3
### Maximum relative error in matching lines = 8.53e-04 at line 213 field 3
---------------------------------------
possible FAILURE:  check mdout.cellulose_npt.dif
/home/amber/Software/amber14/test/cuda/cellulose
92c92
<  EKCMT  =     95203.1441  VIRIAL  =     69237.8152  VOLUME     =   3987782.5027
>  EKCMT  =     95203.1441  VIRIAL  =     69237.0932  VOLUME     =   3987782.5027
151c151
<  NSTEP =        9   TIME(PS) =      20.038  TEMP(K) =   299.97  PRESS =   255.3
>  NSTEP =        9   TIME(PS) =      20.038  TEMP(K) =   299.97  PRESS =   255.4
199c199
<  NSTEP =       15   TIME(PS) =      20.050  TEMP(K) =   300.59  PRESS =   154.6
>  NSTEP =       15   TIME(PS) =      20.050  TEMP(K) =   300.60  PRESS =   154.7
258c258
<  Etot   =         8.8960  EKtot   =       253.4678  EPtot      =       252.3390
>  Etot   =         8.9003  EKtot   =       253.4717  EPtot      =       252.3398
260c260
<  1-4 NB =        18.6156  1-4 EEL =        74.8487  VDWAALS    =       411.6197
>  1-4 NB =        18.6163  1-4 EEL =        74.8521  VDWAALS    =       411.6472
261c261
<  EELEC  =       236.6115  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =       236.6304  EHBOND  =         0.  RESTRAINT  =         0.
262c262
<  EKCMT  =       126.8098  VIRIAL  =      7622.8589  VOLUME     =       474.8775
>  EKCMT  =       126.8140  VIRIAL  =      7623.0610  VOLUME     =       474.8875
### Maximum absolute error in matching lines = 7.22e-01 at line 92 field 6
### Maximum relative error in matching lines = 4.83e-04 at line 258 field 3
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