CDash : UNRES

1.47s

Test: CLUSTER_WHAM_M_remd (Passed)
Build: devel Linux-gfortan-MPI E0LL2Y (dell15) on 2024-10-30 03:45:06

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CTEST_FULL_OUTPUT
At line 52 of file /tmp/cdash/devel/source/source/cluster/wham/src-HCD-5D/wrtclust.f (unit = 80, file = './distance')
Fortran runtime error: File cannot be deleted

Error termination. Backtrace:
#0  0x7f624986ed4a
#1  0x7f624986f859
#2  0x7f624987053f
#3  0x7f6249aa39b9
#4  0x55b55a355faa
#5  0x55b55a320300
#6  0x55b55a2da53e
#7  0x7f62494e8082
#8  0x55b55a2da56d
#9  0xffffffffffffffff
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO
STOP ********** Program terminated normally.
 JESTEM

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 201706 RUNNING AT dell15
=   EXIT STATUS: 2
===================================================================================
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