Friday, November 01 2024 04:27:41
UNRES
1.00s| Processors | [Graph]1 |
|---|
Show Command Line
Show Test Time Graph
Show Failing/Passing Graph
CTEST_FULL_OUTPUT wrong number of coordinates in xdr3dfcoor; 22000 arg vs 42 in filewrong number of coordinates in xdr3dfcoor; 21894 arg vs 42 in fileAt line 323 of file /tmp/cdash/devel/source/source/cluster/wham/src-HCD-5D/main_clust.F (unit = 16, file = './1L2Y_clust000.xbin') Fortran runtime error: File cannot be deleted Error termination. Backtrace: #0 0x7fb0f1ec6d4a #1 0x7fb0f1ec7859 #2 0x7fb0f1ec853f #3 0x7fb0f20fb9b9 #4 0x5583bd7d2d01 #5 0x5583bd7a153e #6 0x7fb0f1b40082 #7 0x5583bd7a156d #8 0xffffffffffffffff Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO STOP ********** Program terminated normally. =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 1 PID 415900 RUNNING AT dell15 = EXIT STATUS: 2 =================================================================================== THERE ARE 5 FAMILIES OF CONFORMATIONS 1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 4.88719E+00 AVE RMSD 3.28 1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY 5.00998E+00 RMS 3.22 1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 5.51604E+00 AVE RMSD 3.73 1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY 5.86048E+00 RMS 3.93 1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 5.59557E+00 AVE RMSD 4.73 1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY 5.95984E+00 RMS 4.54 1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 5.79408E+00 AVE RMSD 2.24 1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY 6.38056E+00 RMS 2.19 1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 6.35101E+00 AVE RMSD 4.09 1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY 6.63064E+00 RMS 3.96
