2015-11-05 1:27 GMT-07:00 Pallavi Banerjee <[email protected]>: > 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? No, you have to stop the run and manually change do_potential to 0 in the setting file for that interaction if you want to do that. The main reason VOTCA does not do that automatically is, due to the fact that there are cross correlations between the different interactions and hence further iteration on one interaction can make the other ones worse.
Christoph > > -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. -- Christoph Junghans Web: http://www.compphys.de -- 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.
