Tuesday, November 05 2024 05:13:48
UNRES
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CTEST_FULL_OUTPUT forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 80, file "Unknown" Image PC Routine Line Source cluster_wham-mult 00000000004BE8EB Unknown Unknown Unknown cluster_wham-mult 00000000004BC72F Unknown Unknown Unknown cluster_wham-mult 00000000004A0174 Unknown Unknown Unknown cluster_wham-mult 000000000046477E Unknown Unknown Unknown cluster_wham-mult 0000000000404A22 Unknown Unknown Unknown libc-2.31.so 00007F27D4E65083 __libc_start_main Unknown Unknown cluster_wham-mult 000000000040492E Unknown Unknown Unknown ********** Program terminated normally. JESTEM =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 1 PID 1271822 RUNNING AT dell15 = EXIT STATUS: 28 =================================================================================== THERE ARE 5 FAMILIES OF CONFORMATIONS 1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -3.63351E+00 AVE RMSD 3.31 1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY -1.18055E+00 RMS 2.81 1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -3.49023E+00 AVE RMSD 2.71 1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY -1.17937E+00 RMS 2.35 1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -3.39328E+00 AVE RMSD 3.24 1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY -1.17917E+00 RMS 3.08 1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -3.33458E+00 AVE RMSD 2.85 1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY -1.17823E+00 RMS 3.03 1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -2.95461E+00 AVE RMSD 5.18 1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY -1.17076E+00 RMS 4.94
