Tuesday, November 05 2024 07:37:47
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CTEST_FULL_OUTPUT wrong number of coordinates in xdr3dfcoor; 619609232 arg vs 42 in filewrong number of coordinates in xdr3dfcoor; 609332144 arg vs 42 in fileforrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 80, file "Unknown" Image PC Routine Line Source cluster_wham-mult 00000000004BF41B Unknown Unknown Unknown cluster_wham-mult 00000000004BD25F Unknown Unknown Unknown cluster_wham-mult 00000000004A2316 Unknown Unknown Unknown cluster_wham-mult 00000000004664F9 Unknown Unknown Unknown cluster_wham-mult 0000000000404A22 Unknown Unknown Unknown libc-2.31.so 00007F24ED502083 __libc_start_main Unknown Unknown cluster_wham-mult 000000000040492E Unknown Unknown Unknown ********** Program terminated normally. =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 1304574 RUNNING AT dell15 = EXIT STATUS: 28 =================================================================================== THERE ARE 5 FAMILIES OF CONFORMATIONS 1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -3.65540E+00 AVE RMSD 3.31 1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY -1.20358E+00 RMS 3.55 1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -3.50455E+00 AVE RMSD 2.71 1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY -1.19195E+00 RMS 2.78 1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -3.40308E+00 AVE RMSD 3.24 1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY -1.18961E+00 RMS 3.08 1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -3.35113E+00 AVE RMSD 2.85 1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY -1.20366E+00 RMS 3.03 1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -2.98650E+00 AVE RMSD 5.18 1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY -1.20178E+00 RMS 4.47
