2015-11-08 0:42 GMT-07:00 Pallavi Banerjee <[email protected]>: > 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? Yes, the sum is only calculated if cg.inverse.convergence_check.type in the settings file is set to "default."
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.
