CDash : UNRES

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Test: CLUSTER_WHAM_M_remd (Passed)
Build: homology Linux-pgi-MPI E0LL2Y (dell15) on 2023-05-31 04:45:59
Repository revision: e5301131661f6c05ad36e8aceadd77d37334772a

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CTEST_FULL_OUTPUT
[dell15:76040] [[35258,0],0] ORTE_ERROR_LOG: Data unpack would read past end of buffer in file ../../orte/util/show_help.c at line 507
[dell15:76040] [[35258,0],0] ORTE_ERROR_LOG: Data unpack would read past end of buffer in file ../../orte/util/show_help.c at line 507
 indpdb=            0  pdbref=  T
           22
  25  14   5   8   4  13   7   5  19  16  10  10  20  12  12  10  18  20  20  20
  12  25
 Call Read_Bridge.
 ns=            0
 NNT=            1  NCT=           22
 MAIN: nnt=            2  nct=           21
 indpdb=            0  pdbref=  T
           22
  25  14   5   8   4  13   7   5  19  16  10  10  20  12  12  10  18  20  20  20
  12  25
 Call Read_Bridge.
 ns=            0
 NNT=            1  NCT=           22
 MAIN: nnt=            2  nct=           21
 Calculating RMS i=          100
 Calculating RMS i=          200
 Calculating RMS i=          300
 Calculating RMS i=          100
 Calculating RMS i=          400
 Calculating RMS i=          500
End of distance computation
 Calculating RMS i=          200
 Calculating RMS i=          300
 Calculating RMS i=          400
 Calculating RMS i=          500
End of distance computation
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_inexact is signaling
********** Program terminated normally.
Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_inexact is signaling
********** Program terminated normally.
THERE ARE    5 FAMILIES OF CONFORMATIONS
1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER    1 FREE ENERGY   6.65920E-01 AVE RMSD 3.31
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering      ENERGY     3.11774E+00 RMS    3.55
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY   8.16768E-01 AVE RMSD 2.71
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering      ENERGY     3.12937E+00 RMS    2.78
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY   9.18238E-01 AVE RMSD 3.24
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering      ENERGY     3.13170E+00 RMS    3.08
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY   9.70183E-01 AVE RMSD 2.85
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering      ENERGY     3.11765E+00 RMS    3.03
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY   1.33482E+00 AVE RMSD 5.18
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering      ENERGY     3.11953E+00 RMS    4.47