Tuesday, November 05 2024 06:02:22
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CTEST_FULL_OUTPUT At line 323 of file /tmp/cdash/devel/source/source/cluster/wham/src-HCD-5D/main_clust.F (unit = 16, file = './dfa_clust000.xbin') Fortran runtime error: File cannot be deleted Error termination. Backtrace: #0 0x7ff98b2aed4a #1 0x7ff98b2af859 #2 0x7ff98b2b053f #3 0x7ff98b4e39b9 #4 0x55e9aaca4571 #5 0x55e9aac5f53e #6 0x7ff98af28082 #7 0x55e9aac5f56d #8 0xffffffffffffffff Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG STOP ********** Program terminated normally. JESTEM ishiftca= 1 ilastca= 76 init_dfa_vars finished! ishiftca= 1 ilastca= 76 init_dfa_vars finished! read_dfa_info finished! =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 1265600 RUNNING AT dell15 = EXIT STATUS: 2 =================================================================================== THERE ARE 5 FAMILIES OF CONFORMATIONS dfa_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -8.97822E+02 AVE RMSD 0.00 dfa_wham_T280K_0001.pdb:REMARK clustering ENERGY -8.95671E+02 RMS 0.00 dfa_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -8.97512E+02 AVE RMSD 0.00 dfa_wham_T280K_0002.pdb:REMARK clustering ENERGY -8.95715E+02 RMS 0.00 dfa_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -8.97021E+02 AVE RMSD 0.00 dfa_wham_T280K_0003.pdb:REMARK clustering ENERGY -8.95605E+02 RMS 0.00 dfa_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -8.96936E+02 AVE RMSD 0.00 dfa_wham_T280K_0004.pdb:REMARK clustering ENERGY -8.95673E+02 RMS 0.00 dfa_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -8.96287E+02 AVE RMSD 0.00 dfa_wham_T280K_0005.pdb:REMARK clustering ENERGY -8.95635E+02 RMS 0.00
