possible FAILURE:  check irest1_ntt0_igb8_ntc2.out.dif
/usr/local/amber14/test/cuda/gb_ala3
53c53
< Frozen or restrained atoms:
>      gb_alpha_hnu  =   0.53705, gb_beta_hnu   =   0.36286,  gb_gamma_hnu  =    0.11670
54c54
<      ibelly  =       0, ntr     =       0
>      gb_alpha_cnu  =   0.33167, gb_beta_cnu   =   0.19684,  gb_gamma_cnu  =    0.09342
55c55
< Molecular dynamics:
>      gb_alpha_nnu  =   0.68631, gb_beta_nnu   =   0.46319,  gb_gamma_nnu  =    0.13872
56c56
<      nstlim  =        20, nscm    =        50, nrespa  =         1
>      gb_alpha_onu  =   0.60634, gb_beta_onu   =   0.46301,  gb_gamma_onu  =    0.14226
57c57
<      t       =   0., dt      =   0.00050, vlimit  =  -1.00000
>      gb_alpha_pnu  =   0.41836, gb_beta_pnu   =   0.29005,  gb_gamma_pnu  =    0.10642
58c58
< SHAKE:
> Frozen or restrained atoms:
59c59
<      ntc     =       2, jfastw  =       0
>      ibelly  =       0, ntr     =       0
60c60
<      tol     =   0.00001
> Molecular dynamics:
61c61
< --------------------------------------------------------------------------------
>      nstlim  =        20, nscm    =        50, nrespa  =         1
62c62
<    3.  ATOMIC COORDINATES AND VELOCITIES
>      t       =   0., dt      =   0.00050, vlimit  =  -1.00000
63c63
< --------------------------------------------------------------------------------
> SHAKE:
64c64
< ACE
>      ntc     =       2, jfastw  =       0
65c65
<  begin time read from input coords =  1050.000 ps
>      tol     =   0.00001
66c66
<  Number of triangulated 3-point waters found:        0
> --------------------------------------------------------------------------------
67c67
< --------------------------------------------------------------------------------
>    3.  ATOMIC COORDINATES AND VELOCITIES
68c68
<    4.  RESULTS
> --------------------------------------------------------------------------------
69c69
< --------------------------------------------------------------------------------
> ACE
70c70
<  NSTEP =        1   TIME(PS) =    1050.001  TEMP(K) =   337.60  PRESS =     0.
>  begin time read from input coords =  1050.000 ps
71c71
<  Etot   =        21.0035  EKtot   =        32.8726  EPtot      =       -11.8690
>  Number of triangulated 3-point waters found:        0
72c72
<  BOND   =         3.0496  ANGLE   =        15.6236  DIHED      =        25.7299
> --------------------------------------------------------------------------------
73c73
<  1-4 NB =         7.0185  1-4 EEL =       187.9112  VDWAALS    =        -3.3804
>    4.  RESULTS
74c74
<  EELEC  =      -219.5768  EGB     =       -28.2447  RESTRAINT  =         0.
> --------------------------------------------------------------------------------
75c75
<  ------------------------------------------------------------------------------
>  NSTEP =        1   TIME(PS) =    1050.001  TEMP(K) =   337.60  PRESS =     0.
76c76
<  NSTEP =        2   TIME(PS) =    1050.001  TEMP(K) =   326.25  PRESS =     0.
>  Etot   =        21.0035  EKtot   =        32.8726  EPtot      =       -11.8690
77c77
<  Etot   =        21.0066  EKtot   =        31.7678  EPtot      =       -10.7613
>  BOND   =         3.0496  ANGLE   =        15.6236  DIHED      =        25.7299
78c78
<  BOND   =         3.5939  ANGLE   =        15.8912  DIHED      =        25.7840
>  1-4 NB =         7.0185  1-4 EEL =       187.9112  VDWAALS    =        -3.3804
79c79
<  1-4 NB =         7.0865  1-4 EEL =       187.8441  VDWAALS    =        -3.2751
>  EELEC  =      -219.5768  EGB     =       -28.2447  RESTRAINT  =         0.
80c80
<  EELEC  =      -219.4571  EGB     =       -28.2288  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
81c81
<  ------------------------------------------------------------------------------
>  NSTEP =        2   TIME(PS) =    1050.001  TEMP(K) =   326.25  PRESS =     0.
82c82
<  NSTEP =        3   TIME(PS) =    1050.002  TEMP(K) =   314.89  PRESS =     0.
>  Etot   =        21.0066  EKtot   =        31.7678  EPtot      =       -10.7613
83c83
<  Etot   =        21.0113  EKtot   =        30.6611  EPtot      =        -9.6498
>  BOND   =         3.5939  ANGLE   =        15.8912  DIHED      =        25.7840
84c84
<  BOND   =         4.2113  ANGLE   =        16.1222  DIHED      =        25.8361
>  1-4 NB =         7.0865  1-4 EEL =       187.8441  VDWAALS    =        -3.2751
85c85
<  1-4 NB =         7.1511  1-4 EEL =       187.7432  VDWAALS    =        -3.1819
>  EELEC  =      -219.4571  EGB     =       -28.2287  RESTRAINT  =         0.
86c86
<  EELEC  =      -219.3098  EGB     =       -28.2220  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
87c87
<  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =    1050.002  TEMP(K) =   314.89  PRESS =     0.
88c88
<  NSTEP =        4   TIME(PS) =    1050.002  TEMP(K) =   304.26  PRESS =     0.
>  Etot   =        21.0113  EKtot   =        30.6611  EPtot      =        -9.6498
89c89
<  Etot   =        21.0157  EKtot   =        29.6266  EPtot      =        -8.6109
>  BOND   =         4.2113  ANGLE   =        16.1222  DIHED      =        25.8361
90c90
<  BOND   =         4.8669  ANGLE   =        16.2852  DIHED      =        25.8852
>  1-4 NB =         7.1511  1-4 EEL =       187.7432  VDWAALS    =        -3.1819
91c91
<  1-4 NB =         7.2095  1-4 EEL =       187.6092  VDWAALS    =        -3.1055
>  EELEC  =      -219.3098  EGB     =       -28.2220  RESTRAINT  =         0.
92c92
<  EELEC  =      -219.1357  EGB     =       -28.2257  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
93c93
<  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =    1050.002  TEMP(K) =   304.26  PRESS =     0.
94c94
<  NSTEP =        5   TIME(PS) =    1050.003  TEMP(K) =   295.10  PRESS =     0.
>  Etot   =        21.0157  EKtot   =        29.6266  EPtot      =        -8.6109
95c95
<  Etot   =        21.0194  EKtot   =        28.7347  EPtot      =        -7.7153
>  BOND   =         4.8669  ANGLE   =        16.2852  DIHED      =        25.8852
96c96
<  BOND   =         5.5228  ANGLE   =        16.3560  DIHED      =        25.9301
>  1-4 NB =         7.2095  1-4 EEL =       187.6092  VDWAALS    =        -3.1055
97c97
<  1-4 NB =         7.2596  1-4 EEL =       187.4433  VDWAALS    =        -3.0501
>  EELEC  =      -219.1357  EGB     =       -28.2257  RESTRAINT  =         0.
98c98
<  EELEC  =      -218.9363  EGB     =       -28.2407  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
99c99
<  ------------------------------------------------------------------------------
>  NSTEP =        5   TIME(PS) =    1050.003  TEMP(K) =   295.10  PRESS =     0.
100c100
<  NSTEP =        6   TIME(PS) =    1050.003  TEMP(K) =   288.01  PRESS =     0.
>  Etot   =        21.0194  EKtot   =        28.7347  EPtot      =        -7.7152
101c101
<  Etot   =        21.0221  EKtot   =        28.0441  EPtot      =        -7.0221
>  BOND   =         5.5228  ANGLE   =        16.3560  DIHED      =        25.9301
102c102
<  BOND   =         6.1412  ANGLE   =        16.3202  DIHED      =        25.9692
>  1-4 NB =         7.2596  1-4 EEL =       187.4433  VDWAALS    =        -3.0501
103c103
<  1-4 NB =         7.2996  1-4 EEL =       187.2479  VDWAALS    =        -3.0185
>  EELEC  =      -218.9363  EGB     =       -28.2407  RESTRAINT  =         0.
104c104
<  EELEC  =      -218.7138  EGB     =       -28.2679  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
105c105
<  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =    1050.003  TEMP(K) =   288.01  PRESS =     0.
106c106
<  NSTEP =        7   TIME(PS) =    1050.004  TEMP(K) =   283.43  PRESS =     0.
>  Etot   =        21.0221  EKtot   =        28.0441  EPtot      =        -7.0220
107c107
<  Etot   =        21.0235  EKtot   =        27.5979  EPtot      =        -6.5744
>  BOND   =         6.1412  ANGLE   =        16.3202  DIHED      =        25.9692
108c108
<  BOND   =         6.6876  ANGLE   =        16.1737  DIHED      =        26.0013
>  1-4 NB =         7.2996  1-4 EEL =       187.2479  VDWAALS    =        -3.0185
109c109
<  1-4 NB =         7.3282  1-4 EEL =       187.0258  VDWAALS    =        -3.0123
>  EELEC  =      -218.7138  EGB     =       -28.2679  RESTRAINT  =         0.
110c110
<  EELEC  =      -218.4709  EGB     =       -28.3078  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
111c111
<  ------------------------------------------------------------------------------
>  NSTEP =        7   TIME(PS) =    1050.004  TEMP(K) =   283.43  PRESS =     0.
112c112
<  NSTEP =        8   TIME(PS) =    1050.004  TEMP(K) =   281.60  PRESS =     0.
>  Etot   =        21.0235  EKtot   =        27.5979  EPtot      =        -6.5744
113c113
<  Etot   =        21.0237  EKtot   =        27.4197  EPtot      =        -6.3960
>  BOND   =         6.6876  ANGLE   =        16.1737  DIHED      =        26.0013
114c114
<  BOND   =         7.1338  ANGLE   =        15.9227  DIHED      =        26.0248
>  1-4 NB =         7.3282  1-4 EEL =       187.0258  VDWAALS    =        -3.0123
115c115
<  1-4 NB =         7.3447  1-4 EEL =       186.7809  VDWAALS    =        -3.0313
>  EELEC  =      -218.4709  EGB     =       -28.3078  RESTRAINT  =         0.
116c116
<  EELEC  =      -218.2112  EGB     =       -28.3604  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
117c117
<  ------------------------------------------------------------------------------
>  NSTEP =        8   TIME(PS) =    1050.004  TEMP(K) =   281.60  PRESS =     0.
118c118
<  NSTEP =        9   TIME(PS) =    1050.005  TEMP(K) =   282.55  PRESS =     0.
>  Etot   =        21.0237  EKtot   =        27.4197  EPtot      =        -6.3960
119c119
<  Etot   =        21.0225  EKtot   =        27.5126  EPtot      =        -6.4901
>  BOND   =         7.1338  ANGLE   =        15.9227  DIHED      =        26.0248
120c120
<  BOND   =         7.4601  ANGLE   =        15.5827  DIHED      =        26.0385
>  1-4 NB =         7.3447  1-4 EEL =       186.7809  VDWAALS    =        -3.0313
121c121
<  1-4 NB =         7.3492  1-4 EEL =       186.5176  VDWAALS    =        -3.0738
>  EELEC  =      -218.2112  EGB     =       -28.3604  RESTRAINT  =         0.
122c122
<  EELEC  =      -217.9387  EGB     =       -28.4256  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
123c123
<  ------------------------------------------------------------------------------
>  NSTEP =        9   TIME(PS) =    1050.005  TEMP(K) =   282.55  PRESS =     0.
124c124
<  NSTEP =       10   TIME(PS) =    1050.005  TEMP(K) =   286.11  PRESS =     0.
>  Etot   =        21.0225  EKtot   =        27.5126  EPtot      =        -6.4901
125c125
<  Etot   =        21.0202  EKtot   =        27.8593  EPtot      =        -6.8390
>  BOND   =         7.4601  ANGLE   =        15.5827  DIHED      =        26.0385
126c126
<  BOND   =         7.6574  ANGLE   =        15.1771  DIHED      =        26.0413
>  1-4 NB =         7.3492  1-4 EEL =       186.5176  VDWAALS    =        -3.0738
127c127
<  1-4 NB =         7.3420  1-4 EEL =       186.2405  VDWAALS    =        -3.1368
>  EELEC  =      -217.9387  EGB     =       -28.4256  RESTRAINT  =         0.
128c128
<  EELEC  =      -217.6578  EGB     =       -28.5027  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
129c129
<  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =    1050.005  TEMP(K) =   286.11  PRESS =     0.
130c130
<  NSTEP =       11   TIME(PS) =    1050.006  TEMP(K) =   291.91  PRESS =     0.
>  Etot   =        21.0202  EKtot   =        27.8593  EPtot      =        -6.8390
131c131
<  Etot   =        21.0170  EKtot   =        28.4240  EPtot      =        -7.4070
>  BOND   =         7.6574  ANGLE   =        15.1771  DIHED      =        26.0413
132c132
<  BOND   =         7.7274  ANGLE   =        14.7344  DIHED      =        26.0325
>  1-4 NB =         7.3420  1-4 EEL =       186.2405  VDWAALS    =        -3.1368
133c133
<  1-4 NB =         7.3241  1-4 EEL =       185.9547  VDWAALS    =        -3.2163
>  EELEC  =      -217.6578  EGB     =       -28.5027  RESTRAINT  =         0.
134c134
<  EELEC  =      -217.3732  EGB     =       -28.5906  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
135c135
<  ------------------------------------------------------------------------------
>  NSTEP =       11   TIME(PS) =    1050.006  TEMP(K) =   291.91  PRESS =     0.
136c136
<  NSTEP =       12   TIME(PS) =    1050.006  TEMP(K) =   299.43  PRESS =     0.
>  Etot   =        21.0170  EKtot   =        28.4240  EPtot      =        -7.4069
137c137
<  Etot   =        21.0131  EKtot   =        29.1560  EPtot      =        -8.1428
>  BOND   =         7.7274  ANGLE   =        14.7344  DIHED      =        26.0325
138c138
<  BOND   =         7.6827  ANGLE   =        14.2862  DIHED      =        26.0116
>  1-4 NB =         7.3241  1-4 EEL =       185.9547  VDWAALS    =        -3.2163
139c139
<  1-4 NB =         7.2964  1-4 EEL =       185.6655  VDWAALS    =        -3.3075
>  EELEC  =      -217.3732  EGB     =       -28.5906  RESTRAINT  =         0.
140c140
<  EELEC  =      -217.0899  EGB     =       -28.6878  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
141c141
<  ------------------------------------------------------------------------------
>  NSTEP =       12   TIME(PS) =    1050.006  TEMP(K) =   299.43  PRESS =     0.
142c142
<  NSTEP =       13   TIME(PS) =    1050.007  TEMP(K) =   308.03  PRESS =     0.
>  Etot   =        21.0131  EKtot   =        29.1560  EPtot      =        -8.1428
143c143
<  Etot   =        21.0089  EKtot   =        29.9941  EPtot      =        -8.9851
>  BOND   =         7.6827  ANGLE   =        14.2862  DIHED      =        26.0116
144c144
<  BOND   =         7.5452  ANGLE   =        13.8636  DIHED      =        25.9785
>  1-4 NB =         7.2964  1-4 EEL =       185.6655  VDWAALS    =        -3.3075
145c145
<  1-4 NB =         7.2603  1-4 EEL =       185.3781  VDWAALS    =        -3.4058
>  EELEC  =      -217.0899  EGB     =       -28.6878  RESTRAINT  =         0.
146c146
<  EELEC  =      -216.8125  EGB     =       -28.7925  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
147c147
<  ------------------------------------------------------------------------------
>  NSTEP =       13   TIME(PS) =    1050.007  TEMP(K) =   308.03  PRESS =     0.
148c148
<  NSTEP =       14   TIME(PS) =    1050.007  TEMP(K) =   317.05  PRESS =     0.
>  Etot   =        21.0089  EKtot   =        29.9941  EPtot      =        -8.9851
149c149
<  Etot   =        21.0048  EKtot   =        30.8719  EPtot      =        -9.8671
>  BOND   =         7.5452  ANGLE   =        13.8636  DIHED      =        25.9785
150c150
<  BOND   =         7.3443  ANGLE   =        13.4952  DIHED      =        25.9335
>  1-4 NB =         7.2603  1-4 EEL =       185.3781  VDWAALS    =        -3.4058
151c151
<  1-4 NB =         7.2170  1-4 EEL =       185.0976  VDWAALS    =        -3.5068
>  EELEC  =      -216.8125  EGB     =       -28.7925  RESTRAINT  =         0.
152c152
<  EELEC  =      -216.5458  EGB     =       -28.9022  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
153c153
<  ------------------------------------------------------------------------------
>  NSTEP =       14   TIME(PS) =    1050.007  TEMP(K) =   317.05  PRESS =     0.
154c154
<  NSTEP =       15   TIME(PS) =    1050.008  TEMP(K) =   325.80  PRESS =     0.
>  Etot   =        21.0048  EKtot   =        30.8719  EPtot      =        -9.8671
155c155
<  Etot   =        21.0010  EKtot   =        31.7236  EPtot      =       -10.7226
>  BOND   =         7.3443  ANGLE   =        13.4952  DIHED      =        25.9335
156c156
<  BOND   =         7.1141  ANGLE   =        13.2046  DIHED      =        25.8774
>  1-4 NB =         7.2170  1-4 EEL =       185.0976  VDWAALS    =        -3.5068
157c157
<  1-4 NB =         7.1680  1-4 EEL =       184.8286  VDWAALS    =        -3.6065
>  EELEC  =      -216.5458  EGB     =       -28.9022  RESTRAINT  =         0.
158c158
<  EELEC  =      -216.2940  EGB     =       -29.0147  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
159c159
<  ------------------------------------------------------------------------------
>  NSTEP =       15   TIME(PS) =    1050.008  TEMP(K) =   325.80  PRESS =     0.
160c160
<  NSTEP =       16   TIME(PS) =    1050.008  TEMP(K) =   333.66  PRESS =     0.
>  Etot   =        21.0010  EKtot   =        31.7236  EPtot      =       -10.7226
161c161
<  Etot   =        20.9979  EKtot   =        32.4889  EPtot      =       -11.4910
>  BOND   =         7.1141  ANGLE   =        13.2046  DIHED      =        25.8774
162c162
<  BOND   =         6.8898  ANGLE   =        13.0078  DIHED      =        25.8110
>  1-4 NB =         7.1680  1-4 EEL =       184.8286  VDWAALS    =        -3.6065
163c163
<  1-4 NB =         7.1149  1-4 EEL =       184.5757  VDWAALS    =        -3.7016
>  EELEC  =      -216.2940  EGB     =       -29.0147  RESTRAINT  =         0.
164c164
<  EELEC  =      -216.0610  EGB     =       -29.1275  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
165c165
<  ------------------------------------------------------------------------------
>  NSTEP =       16   TIME(PS) =    1050.008  TEMP(K) =   333.66  PRESS =     0.
166c166
<  NSTEP =       17   TIME(PS) =    1050.009  TEMP(K) =   340.12  PRESS =     0.
>  Etot   =        20.9979  EKtot   =        32.4889  EPtot      =       -11.4910
167c167
<  Etot   =        20.9957  EKtot   =        33.1185  EPtot      =       -12.1228
>  BOND   =         6.8898  ANGLE   =        13.0078  DIHED      =        25.8110
168c168
<  BOND   =         6.7049  ANGLE   =        12.9125  DIHED      =        25.7355
>  1-4 NB =         7.1149  1-4 EEL =       184.5757  VDWAALS    =        -3.7016
169c169
<  1-4 NB =         7.0591  1-4 EEL =       184.3427  VDWAALS    =        -3.7897
>  EELEC  =      -216.0610  EGB     =       -29.1275  RESTRAINT  =         0.
170c170
<  EELEC  =      -215.8500  EGB     =       -29.2379  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
171c171
<  ------------------------------------------------------------------------------
>  NSTEP =       17   TIME(PS) =    1050.009  TEMP(K) =   340.12  PRESS =     0.
172c172
<  NSTEP =       18   TIME(PS) =    1050.009  TEMP(K) =   344.84  PRESS =     0.
>  Etot   =        20.9957  EKtot   =        33.1185  EPtot      =       -12.1228
173c173
<  Etot   =        20.9946  EKtot   =        33.5775  EPtot      =       -12.5829
>  BOND   =         6.7049  ANGLE   =        12.9125  DIHED      =        25.7355
174c174
<  BOND   =         6.5878  ANGLE   =        12.9172  DIHED      =        25.6525
>  1-4 NB =         7.0591  1-4 EEL =       184.3427  VDWAALS    =        -3.7897
175c175
<  1-4 NB =         7.0024  1-4 EEL =       184.1332  VDWAALS    =        -3.8690
>  EELEC  =      -215.8500  EGB     =       -29.2379  RESTRAINT  =         0.
176c176
<  EELEC  =      -215.6637  EGB     =       -29.3432  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
177c177
<  ------------------------------------------------------------------------------
>  NSTEP =       18   TIME(PS) =    1050.009  TEMP(K) =   344.84  PRESS =     0.
178c178
<  NSTEP =       19   TIME(PS) =    1050.010  TEMP(K) =   347.62  PRESS =     0.
>  Etot   =        20.9946  EKtot   =        33.5775  EPtot      =       -12.5829
179c179
<  Etot   =        20.9947  EKtot   =        33.8485  EPtot      =       -12.8538
>  BOND   =         6.5878  ANGLE   =        12.9172  DIHED      =        25.6525
180c180
<  BOND   =         6.5591  ANGLE   =        13.0108  DIHED      =        25.5634
>  1-4 NB =         7.0024  1-4 EEL =       184.1332  VDWAALS    =        -3.8690
181c181
<  1-4 NB =         6.9466  1-4 EEL =       183.9499  VDWAALS    =        -3.9381
>  EELEC  =      -215.6637  EGB     =       -29.3432  RESTRAINT  =         0.
182c182
<  EELEC  =      -215.5042  EGB     =       -29.4412  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
183c183
<  ------------------------------------------------------------------------------
>  NSTEP =       19   TIME(PS) =    1050.010  TEMP(K) =   347.62  PRESS =     0.
184c184
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   348.48  PRESS =     0.
>  Etot   =        20.9947  EKtot   =        33.8485  EPtot      =       -12.8538
185c185
<  Etot   =        20.9959  EKtot   =        33.9323  EPtot      =       -12.9364
>  BOND   =         6.5591  ANGLE   =        13.0108  DIHED      =        25.5634
186c186
<  BOND   =         6.6301  ANGLE   =        13.1741  DIHED      =        25.4700
>  1-4 NB =         6.9466  1-4 EEL =       183.9499  VDWAALS    =        -3.9381
187c187
<  1-4 NB =         6.8934  1-4 EEL =       183.7951  VDWAALS    =        -3.9965
>  EELEC  =      -215.5042  EGB     =       -29.4412  RESTRAINT  =         0.
188c188
<  EELEC  =      -215.3731  EGB     =       -29.5296  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
189c189
<  ------------------------------------------------------------------------------
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   348.48  PRESS =     0.
190c190
<       A V E R A G E S   O V E R      20 S T E P S
>  Etot   =        20.9958  EKtot   =        33.9323  EPtot      =       -12.9364
191c191
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   312.84  PRESS =     0.
>  BOND   =         6.6301  ANGLE   =        13.1741  DIHED      =        25.4700
192c192
<  Etot   =        21.0096  EKtot   =        30.4616  EPtot      =        -9.4520
>  1-4 NB =         6.8934  1-4 EEL =       183.7951  VDWAALS    =        -3.9965
193c193
<  BOND   =         6.3555  ANGLE   =        14.7031  DIHED      =        25.8653
>  EELEC  =      -215.3731  EGB     =       -29.5296  RESTRAINT  =         0.
194c194
<  1-4 NB =         7.1836  1-4 EEL =       186.0042  VDWAALS    =        -3.3802
>  ------------------------------------------------------------------------------
195c195
<  EELEC  =      -217.4988  EGB     =       -28.6847  RESTRAINT  =         0.
>       A V E R A G E S   O V E R      20 S T E P S
196c196
<  ------------------------------------------------------------------------------
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =   312.84  PRESS =     0.
197c197
<       R M S  F L U C T U A T I O N S
>  Etot   =        21.0096  EKtot   =        30.4616  EPtot      =        -9.4520
198c198
<  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =    23.22  PRESS =     0.
>  BOND   =         6.3555  ANGLE   =        14.7031  DIHED      =        25.8653
199c199
<  Etot   =         0.0103  EKtot   =         2.2609  EPtot      =         2.2710
>  1-4 NB =         7.1836  1-4 EEL =       186.0042  VDWAALS    =        -3.3802
200c200
<  BOND   =         1.3589  ANGLE   =         1.3384  DIHED      =         0.1621
>  EELEC  =      -217.4988  EGB     =       -28.6847  RESTRAINT  =         0.
201c201
<  1-4 NB =         0.1397  1-4 EEL =         1.3842  VDWAALS    =         0.3222
>  ------------------------------------------------------------------------------
202c202
<  EELEC  =         1.3963  EGB     =         0.4440  RESTRAINT  =         0.
>       R M S  F L U C T U A T I O N S
203c203
<  ------------------------------------------------------------------------------
>  NSTEP =       20   TIME(PS) =    1050.010  TEMP(K) =    23.22  PRESS =     0.
204c204
< --------------------------------------------------------------------------------
>  Etot   =         0.0103  EKtot   =         2.2609  EPtot      =         2.2710
205c205
<    5.  TIMINGS
>  BOND   =         1.3589  ANGLE   =         1.3384  DIHED      =         0.1621
206c206
< --------------------------------------------------------------------------------
>  1-4 NB =         0.1397  1-4 EEL =         1.3842  VDWAALS    =         0.3222
---------------------------------------
---------------------------------------
possible FAILURE:  check myoglobin_md_igb8.out.dif
/usr/local/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   =     -1169.5961  EKtot   =      1880.9095  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   =     -1178.1254  EKtot   =      1998.3090  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   =     -1175.1760  EKtot   =      1974.5491  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   =     -1164.7794  EKtot   =      1847.3904  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   =     -1163.2103  EKtot   =      1801.4966  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   =     -1171.3676  EKtot   =      1886.1144  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   =     -1169.9995  EKtot   =      1870.0769  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   =     -1167.5068  EKtot   =      1815.1199  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
/usr/local/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   =     -1113.9974  EKtot   =      1783.3500  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   =     -1124.6352  EKtot   =      1906.3024  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   =     -1119.4893  EKtot   =      1851.5432  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   =     -1115.1105  EKtot   =      1779.0015  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.
---------------------------------------

