2015-11-05 20:38 GMT-07:00 Pallavi Banerjee <[email protected]>: > Okay. So, it's better if we keep the all the iterations going right? But Yes.
> then, what's the purpose of adding a convergence limit to the xml file if > the convergence is to be checked for manually? First of all, you can see if things are still getting better and don't have to do it manually. Second, the default convergence check is the sum of all interactions individual convergences. It would be easy to change that check, so that it uses the max instead of the sum if that is what you need. 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.
