Wednesday, November 06 2024 15:24:28
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CTEST_FULL_OUTPUT wrong number of coordinates in xdr3dfcoor; 22041 arg vs 152 in filewrong number of coordinates in xdr3dfcoor; 22093 arg vs 152 in fileNote: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP ********** Program terminated normally. 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 0x7f134df6ad4a #1 0x7f134df6b859 #2 0x7f134df6c53f #3 0x7f134e19f9b9 #4 0x5616de3f0e41 #5 0x5616de3bf53e #6 0x7f134dbe4082 #7 0x5616de3bf56d #8 0xffffffffffffffff ishiftca= 1 ilastca= 76 init_dfa_vars finished! read_dfa_info finished! ishiftca= 1 ilastca= 76 init_dfa_vars finished! read_dfa_info finished! =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 1693059 RUNNING AT dell15 = EXIT STATUS: 2 =================================================================================== THERE ARE 5 FAMILIES OF CONFORMATIONS dfa_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -5.27236E+02 AVE RMSD 0.00 dfa_wham_T280K_0001.pdb:REMARK clustering ENERGY -5.25448E+02 RMS 0.00 dfa_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -5.27201E+02 AVE RMSD 0.00 dfa_wham_T280K_0002.pdb:REMARK clustering ENERGY -5.25448E+02 RMS 0.00 dfa_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -5.27198E+02 AVE RMSD 0.00 dfa_wham_T280K_0003.pdb:REMARK clustering ENERGY -5.25446E+02 RMS 0.00 dfa_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -5.27195E+02 AVE RMSD 0.00 dfa_wham_T280K_0004.pdb:REMARK clustering ENERGY -5.25446E+02 RMS 0.00 dfa_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -5.26972E+02 AVE RMSD 0.00 dfa_wham_T280K_0005.pdb:REMARK clustering ENERGY -5.25446E+02 RMS 0.00
