Execution Time5.49s

Test: CLUSTER_WHAM_remd_dfa (Passed)
Build: devel Linux-gfortan-MPI-DFA E0LL2Y (dell15) on 2020-03-29 05:00:00
Repository revision: b3efc8d5acc9051f49c246721f0d1f78dde46d01


Show Command Line
Show Test Time Graph
Show Failing/Passing Graph

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 -2067771792           1
 T -2067771792           2
 T -2067771792           4
 T -2067771792           5
 T -2067771792           7
 T -2067771792           9
 T -2067771792          10
 T -2067771792          11
 T -2067771792          12
 T -2067771792          16
 T -2067771792          17
 T -2067771792          18
 T -2067771792          19
 T -2067771792          21
 T -2067771792          22
 T -2067771792          23
 T -2067771792          24
 T -2067771792          25
 T -2067771792          26
 T -2067771792          27
 T -2067771792          32
 T -2067771792          33
 T -2067771792          35
 T -2067771792          37
 T -2067771792          38
 T -2067771792          39
 T -2067771792          42
 T -2067771792          43
 T -2067771792          50
 T -2067771792          55
 T -2067771792          57
 T -2067771792          58
 T -2067771792          60
 T -2067771792          62
 T -2067771792          63
 T -2067771792          67
 T -2067771792          70
 T -2067771792          72
 T -2067771792          74
 T -2067771792          79
 T -2067771792          80
 T -2067771792          82
 T -2067771792          86
 T -2067771792          92
 T -2067771792          93
 T -2067771792          95
 T -2067771792          97
 T -2067771792          98
 T -2067771792         103
 T -2067771792         104
 T -2067771792         107
 T -2067771792         108
 T -2067771792         110
 T -2067771792         111
 T -2067771792         112
 T -2067771792         113
 T -2067771792         114
 T -2067771792         118
 T -2067771792         120
 T -2067771792         121
 T -2067771792         122
 T -2067771792         124
 T -2067771792         125
 T -2067771792         129
 T -2067771792         130
 T -2067771792         133
 T -2067771792         139
 T -2067771792         141
 T -2067771792         145
 T -2067771792         152
 T -2067771792         156
 T -2067771792         157
 T -2067771792         158
 T -2067771792         164
 T -2067771792           3
 T -2067771792           6
 T -2067771792           8
 T -2067771792          13
 T -2067771792          15
 T -2067771792          28
 T -2067771792          30
 T -2067771792          31
 T -2067771792          36
 T -2067771792          40
 T -2067771792          41
 T -2067771792          45
 T -2067771792          48
 T -2067771792          51
 T -2067771792          52
 T -2067771792          53
 T -2067771792          54
 T -2067771792          56
 T -2067771792          59
 T -2067771792          64
 T -2067771792          65
 T -2067771792          69
 T -2067771792          71
 T -2067771792          75
 T -2067771792          76
 T -2067771792          77
 T -2067771792          83
 T -2067771792          88
 T -2067771792         100
 T -2067771792         105
 T -2067771792         109
 T -2067771792         116
 T -2067771792         134
 T -2067771792         148
 T -2067771792         150
 T -2067771792         160
 T -2067771792          44
 T -2067771792          46
 T -2067771792          47
 T -2067771792          81
 T -2067771792          84
 T -2067771792          89
 T -2067771792          91
 T -2067771792          94
 T -2067771792          99
 T -2067771792         102
 T -2067771792         115
 T -2067771792         117
 T -2067771792         119
 T -2067771792         126
 T -2067771792         127
 T -2067771792         128
 T -2067771792         131
 T -2067771792         132
 T -2067771792         137
 T -2067771792         138
 T -2067771792         140
 T -2067771792         142
 T -2067771792         143
 T -2067771792         144
 T -2067771792         146
 T -2067771792         147
 T -2067771792         149
 T -2067771792         151
 T -2067771792         153
 T -2067771792         154
 T -2067771792         155
 T -2067771792         159
 T -2067771792         163
 T -2067771792         165
 T -2067771792         166
STOP ********** Program terminated normally.
STOP ********** Program terminated normally.
 T -2067771792         167
 T -2067771792          14
 T -2067771792          20
 T -2067771792          29
 T -2067771792          49
 T -2067771792          66
 T -2067771792          68
 T -2067771792          78
 T -2067771792          85
 T -2067771792          87
 T -2067771792          90
 T -2067771792          96
 T -2067771792         106
 T -2067771792         123
 T -2067771792         135
 T -2067771792         136
 T -2067771792         161
 T -2067771792          34
 T -2067771792          61
 T -2067771792          73
 T -2067771792         101
 T -2067771792         162
THERE ARE    5 FAMILIES OF CONFORMATIONS
dfa_wham_T280K_0001.pdb:REMARK CLUSTER    1 FREE ENERGY  -8.98593E+02 AVE RMSD 0.00
dfa_wham_T280K_0001.pdb:REMARK clustering           ENERGY    -8.96420E+02 RMS    0.00
dfa_wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY  -8.98250E+02 AVE RMSD 0.00
dfa_wham_T280K_0002.pdb:REMARK clustering           ENERGY    -8.96419E+02 RMS    0.00
dfa_wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY  -8.97790E+02 AVE RMSD 0.00
dfa_wham_T280K_0003.pdb:REMARK clustering           ENERGY    -8.96369E+02 RMS    0.00
dfa_wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY  -8.97700E+02 AVE RMSD 0.00
dfa_wham_T280K_0004.pdb:REMARK clustering           ENERGY    -8.96415E+02 RMS    0.00
dfa_wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY  -8.97050E+02 AVE RMSD 0.00
dfa_wham_T280K_0005.pdb:REMARK clustering           ENERGY    -8.96388E+02 RMS    0.00