Tuesday, November 05 2024 09:35:34
UNRES
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CTEST_FULL_OUTPUT forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 16, file "Unknown" Image PC Routine Line Source cluster_wham-mult 000000000049C3DB Unknown Unknown Unknown cluster_wham-mult 000000000049A21F Unknown Unknown Unknown cluster_wham-mult 000000000043F99B Unknown Unknown Unknown cluster_wham-mult 0000000000404A22 Unknown Unknown Unknown libc-2.31.so 00007F00A8BEE083 __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 852297 RUNNING AT dell15 = EXIT STATUS: 28 =================================================================================== THERE ARE 5 FAMILIES OF CONFORMATIONS 1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 4.88719E+00 AVE RMSD 3.28 1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY 5.00998E+00 RMS 3.22 1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 5.51604E+00 AVE RMSD 3.73 1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY 5.86048E+00 RMS 3.93 1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 5.59557E+00 AVE RMSD 4.73 1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY 5.95984E+00 RMS 4.54 1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 5.79408E+00 AVE RMSD 2.24 1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY 6.38056E+00 RMS 2.19 1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 6.35101E+00 AVE RMSD 4.09 1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY 6.63064E+00 RMS 3.96
