1.60s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D-DFA NEWCORR
(dell15)
on 2020-05-08 04:49:51
Repository revision: 2dd3a6f9908d6b50c116304f759917d6427a1158
Show Command Line/bin/sh "/tmp/cdash/devel/build/source/unres-dock/cluster_wham_mpi_E0LL2Y.sh" "cluster" "2"
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Test outputCTEST_FULL_OUTPUT
wrong number of coordinates in xdr3dfcoor; 3 arg vs 97 in file********** Program terminated normally.
********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 7.72452E+01 AVE RMSD 8.92
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.96306E+01 RMS 9.28
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.76690E+01 AVE RMSD 9.33
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.96391E+01 RMS 9.64
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.76799E+01 AVE RMSD 7.41
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.96827E+01 RMS 7.14
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 7.80328E+01 AVE RMSD10.28
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.96345E+01 RMS 10.53
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 7.80667E+01 AVE RMSD 8.30
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.96720E+01 RMS 7.49