Execution Time5.40s

Test: CLUSTER_WHAM_remd_dfa (Passed)
Build: devel Linux-gfortan-MPI-DFA NEWCORR (dell15) on 2020-06-02 03:47:00
Repository revision: 14d7a0ae98facb625af26b66febcdc79e15f1e6a


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Test output
CTEST_FULL_OUTPUT
 ishiftca=           1 ilastca=          76
 init_dfa_vars finished!
 ishiftca=           1 ilastca=          76
 init_dfa_vars finished!
 read_dfa_info finished!
 T  -361864832           1
 T  -361864832           4
 T  -361864832           6
 T  -361864832          19
 T  -361864832          23
 T  -361864832          24
 T  -361864832          29
 T  -361864832          33
 T  -361864832          34
 T  -361864832          37
 T  -361864832          38
 T  -361864832          39
 T  -361864832          44
 T  -361864832          55
 T  -361864832          74
 T  -361864832          77
 T  -361864832          84
 T  -361864832          85
 T  -361864832          86
 T  -361864832          87
 T  -361864832          90
 T  -361864832          98
 T  -361864832         102
 T  -361864832         104
 T  -361864832         109
 T  -361864832         115
 T  -361864832         126
 T  -361864832         127
 T  -361864832         131
 T  -361864832         132
 T  -361864832         136
 T  -361864832         140
 T  -361864832         149
 T  -361864832         158
 T  -361864832         160
 T  -361864832         168
 T  -361864832         172
 T  -361864832         175
 T  -361864832         177
 T  -361864832         180
 T  -361864832         182
 T  -361864832         185
 T  -361864832         195
 T  -361864832         197
 T  -361864832         198
 T  -361864832         200
 T  -361864832         204
 T  -361864832         209
 T  -361864832         210
 T  -361864832         213
 T  -361864832         214
 T  -361864832         216
 T  -361864832         217
 T  -361864832         221
 T  -361864832         224
 T  -361864832         234
 T  -361864832         235
 T  -361864832         239
 T  -361864832         251
 T  -361864832         253
 T  -361864832         255
 T  -361864832           2
 T  -361864832           3
 T  -361864832          11
 T  -361864832          13
 T  -361864832          15
 T  -361864832          16
 T  -361864832          17
 T  -361864832          25
 T  -361864832          30
 T  -361864832          42
 T  -361864832          62
 T  -361864832          63
 T  -361864832          65
 T  -361864832          73
 T  -361864832          75
 T  -361864832          80
 T  -361864832          93
 T  -361864832          96
 T  -361864832         119
 T  -361864832         120
 T  -361864832         123
 T  -361864832         128
 T  -361864832         129
 T  -361864832         130
 T  -361864832         133
 T  -361864832         135
 T  -361864832         137
 T  -361864832         138
 T  -361864832         143
 T  -361864832         151
 T  -361864832         154
 T  -361864832         155
 T  -361864832         156
 T  -361864832         157
 T  -361864832         159
 T  -361864832         162
 T  -361864832         163
 T  -361864832         164
 T  -361864832         167
 T  -361864832         169
 T  -361864832         181
 T  -361864832         183
 T  -361864832         184
 T  -361864832         188
 T  -361864832         190
 T  -361864832         191
 T  -361864832         196
 T  -361864832         199
 T  -361864832         201
 T  -361864832         202
 T  -361864832         205
 T  -361864832         207
 T  -361864832         211
 T  -361864832         215
 T  -361864832         220
 T  -361864832         222
 T  -361864832         223
 T  -361864832         225
 T  -361864832         230
 T  -361864832         236
 T  -361864832         238
 T  -361864832         240
 T  -361864832         241
 T  -361864832         242
 T  -361864832         246
 T  -361864832         249
 T  -361864832         256
 T  -361864832         258
 T  -361864832           7
 T  -361864832           8
 T  -361864832           9
 T  -361864832          18
 T  -361864832          20
 T  -361864832          22
 T  -361864832          27
 T  -361864832          41
 T  -361864832          45
 T  -361864832          49
 T  -361864832          50
 T  -361864832          52
 T  -361864832          57
 T  -361864832          58
 T  -361864832          59
 T  -361864832          60
STOP ********** Program terminated normally.
STOP ********** Program terminated normally.
 T  -361864832          67
 T  -361864832          69
 T  -361864832          91
 T  -361864832          94
 T  -361864832          95
 T  -361864832         101
 T  -361864832         103
 T  -361864832         107
 T  -361864832         110
 T  -361864832         113
 T  -361864832         114
 T  -361864832         118
 T  -361864832         122
 T  -361864832         142
 T  -361864832         147
 T  -361864832         150
 T  -361864832         152
 T  -361864832         153
 T  -361864832         161
 T  -361864832         166
 T  -361864832         171
 T  -361864832         173
 T  -361864832         174
 T  -361864832         194
 T  -361864832         212
 T  -361864832         218
 T  -361864832         227
 T  -361864832         228
 T  -361864832         233
 T  -361864832         252
 T  -361864832           5
 T  -361864832          12
 T  -361864832          28
 T  -361864832          35
 T  -361864832          36
 T  -361864832          47
 T  -361864832          51
 T  -361864832          56
 T  -361864832          61
 T  -361864832          64
 T  -361864832          66
 T  -361864832          68
 T  -361864832          72
 T  -361864832          76
 T  -361864832          78
 T  -361864832          79
 T  -361864832          81
 T  -361864832          83
 T  -361864832          89
 T  -361864832          92
 T  -361864832          97
 T  -361864832          99
 T  -361864832         105
 T  -361864832         106
 T  -361864832         108
 T  -361864832         111
 T  -361864832         112
 T  -361864832         116
 T  -361864832         117
 T  -361864832         121
 T  -361864832         124
 T  -361864832         125
 T  -361864832         134
 T  -361864832         144
 T  -361864832         145
 T  -361864832         146
 T  -361864832         170
 T  -361864832         176
 T  -361864832         178
 T  -361864832         179
 T  -361864832         186
 T  -361864832         187
 T  -361864832         189
 T  -361864832         192
 T  -361864832         203
 T  -361864832         206
 T  -361864832         229
 T  -361864832         232
 T  -361864832         237
 T  -361864832         243
 T  -361864832         244
 T  -361864832         245
 T  -361864832         248
 T  -361864832         257
 T  -361864832          10
 T  -361864832          14
 T  -361864832          21
 T  -361864832          26
 T  -361864832          31
 T  -361864832          32
 T  -361864832          40
 T  -361864832          43
 T  -361864832          46
 T  -361864832          48
 T  -361864832          53
 T  -361864832          54
 T  -361864832          70
 T  -361864832          71
 T  -361864832          82
 T  -361864832          88
 T  -361864832         100
 T  -361864832         139
 T  -361864832         141
 T  -361864832         148
 T  -361864832         165
 T  -361864832         193
 T  -361864832         208
 T  -361864832         219
 T  -361864832         226
 T  -361864832         231
 T  -361864832         247
 T  -361864832         250
 T  -361864832         254
THERE ARE    5 FAMILIES OF CONFORMATIONS
dfa_wham_T280K_0001.pdb:REMARK CLUSTER    1 FREE ENERGY  -5.27237E+02 AVE RMSD 0.00
dfa_wham_T280K_0001.pdb:REMARK clustering           ENERGY    -5.25449E+02 RMS    0.00
dfa_wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY  -5.27201E+02 AVE RMSD 0.00
dfa_wham_T280K_0002.pdb:REMARK clustering           ENERGY    -5.25448E+02 RMS    0.00
dfa_wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY  -5.27199E+02 AVE RMSD 0.00
dfa_wham_T280K_0003.pdb:REMARK clustering           ENERGY    -5.25446E+02 RMS    0.00
dfa_wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY  -5.27195E+02 AVE RMSD 0.00
dfa_wham_T280K_0004.pdb:REMARK clustering           ENERGY    -5.25447E+02 RMS    0.00
dfa_wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY  -5.26973E+02 AVE RMSD 0.00
dfa_wham_T280K_0005.pdb:REMARK clustering           ENERGY    -5.25446E+02 RMS    0.00