Thanks, Christoph! The system was crashing due to some other reason and I was attributing it to these messages.
Another question, if iterations are being done on multiple interactions, and it so happens that one of interactions is converged but the others aren't, does votca make sure that the iteration for the one whose convergence limit is reached stops? -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.
