Tuesday, November 05 2024 07:45:11
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CTEST_FULL_OUTPUT wrong number of coordinates in xdr3dfcoor; 895621072 arg vs 152 in filewrong number of coordinates in xdr3dfcoor; 896637472 arg vs 152 in fileforrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 80, file "Unknown" Image PC Routine Line Source cluster_wham-mult 00000000004D02FB Unknown Unknown Unknown cluster_wham-mult 00000000004CE13F Unknown Unknown Unknown cluster_wham-mult 00000000004A4016 Unknown Unknown Unknown cluster_wham-mult 00000000004668C9 Unknown Unknown Unknown cluster_wham-mult 0000000000404A22 Unknown Unknown Unknown libc-2.31.so 00007F82EDE2C083 __libc_start_main Unknown Unknown cluster_wham-mult 000000000040492E Unknown Unknown Unknown ********** Program terminated normally. 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 1 PID 1104341 RUNNING AT dell15 = EXIT STATUS: 28 =================================================================================== THERE ARE 5 FAMILIES OF CONFORMATIONS dfa_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -5.27803E+02 AVE RMSD 0.00 dfa_wham_T280K_0001.pdb:REMARK clustering ENERGY -5.26046E+02 RMS 0.00 dfa_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -5.27768E+02 AVE RMSD 0.00 dfa_wham_T280K_0002.pdb:REMARK clustering ENERGY -5.26026E+02 RMS 0.00 dfa_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -5.27763E+02 AVE RMSD 0.00 dfa_wham_T280K_0003.pdb:REMARK clustering ENERGY -5.26024E+02 RMS 0.00 dfa_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -5.27759E+02 AVE RMSD 0.00 dfa_wham_T280K_0004.pdb:REMARK clustering ENERGY -5.26022E+02 RMS 0.00 dfa_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -5.27540E+02 AVE RMSD 0.00 dfa_wham_T280K_0005.pdb:REMARK clustering ENERGY -5.26014E+02 RMS 0.00
