Tuesday, November 05 2024 07:48:56
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CTEST_FULL_OUTPUT wrong number of coordinates in xdr3dfcoor; 624515840 arg vs 42 in filewrong number of coordinates in xdr3dfcoor; 612272288 arg vs 42 in fileforrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 16, file "Unknown" Image PC Routine Line Source cluster_wham-mult 00000000004C0D9B Unknown Unknown Unknown cluster_wham-mult 00000000004BEBDF Unknown Unknown Unknown cluster_wham-mult 000000000046538E Unknown Unknown Unknown cluster_wham-mult 0000000000404A22 Unknown Unknown Unknown libc-2.31.so 00007F2D73963083 __libc_start_main Unknown Unknown cluster_wham-mult 000000000040492E Unknown Unknown Unknown ********** Program terminated normally. =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 1 PID 1525208 RUNNING AT dell15 = EXIT STATUS: 28 =================================================================================== THERE ARE 5 FAMILIES OF CONFORMATIONS 1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 4.87926E+00 AVE RMSD 3.28 1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY 5.00239E+00 RMS 3.22 1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 5.50972E+00 AVE RMSD 3.73 1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY 5.85452E+00 RMS 3.93 1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 5.58551E+00 AVE RMSD 4.72 1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY 5.94537E+00 RMS 4.54 1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 5.78127E+00 AVE RMSD 2.24 1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY 6.36579E+00 RMS 2.19 1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 6.34186E+00 AVE RMSD 4.09 1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY 6.61895E+00 RMS 3.96
