Okay, it makes sense to keep all the iterations going. What I see is every interaction being iterated spits out a file of its own named as *.dist.conv . I believe this is the f(merit) value for each of these interactions individually and not a sum?
-Pallavi Banerjee On Wednesday, November 4, 2015 at 9:26:43 PM UTC+5:30, Pallavi Banerjee wrote: > > Hey users, > > I am restarting a crashed run by deleting the directory of the incomplete > step. I use 'csg_inverse --options settings.xml' for the restart. > But errors as these show up in the log file: > > csg_get_property: No value for 'cg.inverse.gromacs.mdp' found in > /glb/data/ccb_nb1/inpbc6/IBI/IBI_nonbonded/settings.xml, trying > /glb/data/hpcrnd/easybuild/PRODUCTION/software/rhel/6/VOTCA-CSG/1.3_rc1-goolf-2015.02/share/votca/xml/csg_defaults.xml > csg_get_property: value for 'cg.inverse.gromacs.mdp' from > /glb/data/hpcrnd/easybuild/PRODUCTION/software/rhel/6/VOTCA-CSG/1.3_rc1-goolf-2015.02/share/votca/xml/csg_defaults.xml: > > grompp.mdp > csg_get_property: No value for 'cg.inverse.gromacs.mdp' found in > /glb/data/ccb_nb1/inpbc6/IBI/IBI_nonbonded/settings.xml, trying > /glb/data/hpcrnd/easybuild/PRODUCTION/software/rhel/6/VOTCA-CSG/1.3_rc1-goolf-2015.02/share/votca/xml/csg_defaults.xml > csg_get_property: value for 'cg.inverse.gromacs.mdp' from > /glb/data/hpcrnd/easybuild/PRODUCTION/software/rhel/6/VOTCA-CSG/1.3_rc1-goolf-2015.02/share/votca/xml/csg_defaults.xml: > > grompp.mdp > csg_get_property: No value for 'cg.inverse.gromacs.mdrun.checkpoint' found > in /glb/data/ccb_nb1/inpbc6/IBI/IBI_nonbonded/settings.xml, trying > /glb/data/hpcrnd/easybuild/PRODUCTION/software/rhel/6/VOTCA-CSG/1.3_rc1-goolf-2015.02/share/votca/xml/csg_defaults.xml > csg_get_property: value for 'cg.inverse.gromacs.mdrun.checkpoint' from > /glb/data/hpcrnd/easybuild/PRODUCTION/software/rhel/6/VOTCA-CSG/1.3_rc1-goolf-2015.02/share/votca/xml/csg_defaults.xml: > > state.cpt > csg_get_property: No value for 'cg.inverse.gromacs.pre_simulation' found > in /glb/data/ccb_nb1/inpbc6/IBI/IBI_nonbonded/settings.xml, trying > /glb/data/hpcrnd/easybuild/PRODUCTION/software/rhel/6/VOTCA-CSG/1.3_rc1-goolf-2015.02/share/votca/xml/csg_defaults.xml > > Am I to use additional options to the csg_inverse command? > > Thanks in advance. > > -Pallavi Banerjee > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
