CDash : UNRES

1.68s
Test: CLUSTER_WHAM_remd (Passed)
Build: homology Linux-ifort-MPI E0LL2Y (dell15) on 2024-10-28 16:49:22
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Test output
CTEST_FULL_OUTPUT
 indpdb=           0  pdbref= T
          22
  21  14   5   8   4  13   7   5  19  16  10  10  20  12  12  10  18  20  20  20
  12  21
 Call Read_Bridge.
 Leaving brigde read
 NNT=           1  NCT=          22
 MAIN: nnt=           2  nct=          21
 indpdb=           0  pdbref= T
          22
  21  14   5   8   4  13   7   5  19  16  10  10  20  12  12  10  18  20  20  20
  12  21
 Call Read_Bridge.
 Leaving brigde read
 NNT=           1  NCT=          22
 MAIN: nnt=           2  nct=          21
 Calculating RMS i=         100
 Calculating RMS i=         100
 Calculating RMS i=         200
 Calculating RMS i=         200
 Calculating RMS i=         300
 Calculating RMS i=         300
 Calculating RMS i=         400
 Calculating RMS i=         400
 Calculating RMS i=         500
End of distance computation
 Calculating RMS i=         500
End of distance computation
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 80, file "Unknown"
Image              PC                Routine            Line        Source             
cluster_wham_ifor  00000000004AB2DB  Unknown               Unknown  Unknown
cluster_wham_ifor  00000000004A911F  Unknown               Unknown  Unknown
cluster_wham_ifor  000000000048FE11  Unknown               Unknown  Unknown
cluster_wham_ifor  000000000046036A  Unknown               Unknown  Unknown
cluster_wham_ifor  0000000000404A22  Unknown               Unknown  Unknown
libc-2.31.so       00007F6310E4B083  __libc_start_main     Unknown  Unknown
cluster_wham_ifor  000000000040492E  Unknown               Unknown  Unknown
********** Program terminated normally.

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 4097835 RUNNING AT dell15
=   EXIT STATUS: 28
===================================================================================
THERE ARE    5 FAMILIES OF CONFORMATIONS
1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER    1 FREE ENERGY  -3.63351E+00 AVE RMSD 3.31
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering      ENERGY    -1.18055E+00 RMS   2.81
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY  -3.49023E+00 AVE RMSD 2.71
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering      ENERGY    -1.17937E+00 RMS   2.35
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY  -3.39328E+00 AVE RMSD 3.24
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering      ENERGY    -1.17917E+00 RMS   3.08
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY  -3.33458E+00 AVE RMSD 2.85
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering      ENERGY    -1.17823E+00 RMS   3.03
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY  -2.95486E+00 AVE RMSD 5.18
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering      ENERGY    -1.17082E+00 RMS   4.94