Re: [gmx-users] what is the difference between gmx mdrun and gmx tune_pme
Hi, They do somewhat different things. See parts of http://manual.gromacs.org/documentation/2016.4/user-guide/mdrun-performance.html#running-mdrun-on-more-than-one-node Mark On Fri, Sep 15, 2017 at 5:50 PM Peter Stern <peter.st...@weizmann.ac.il> wrote: > http://manual.gromacs.org/programs/gmx-tune_pme.html > > > -Original Message- > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [mailto: > gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of Vidya R > Sent: Friday, September 15, 2017 6:42 PM > To: gmx-us...@gromacs.org > Subject: [gmx-users] what is the difference between gmx mdrun and gmx > tune_pme > > Hi gromacs users, > > What is the difference between gmx mdrun and gmx tune_pme? Which is better > to use in a cluster (especially when we submit our jobs through qsub > command?) > > > > > Also, what is the purpose of -np option in gmx tune_pme? Can someone > elucidate? > > > Thanks, > Viday.R > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] what is the difference between gmx mdrun and gmx tune_pme
http://manual.gromacs.org/programs/gmx-tune_pme.html -Original Message- From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of Vidya R Sent: Friday, September 15, 2017 6:42 PM To: gmx-us...@gromacs.org Subject: [gmx-users] what is the difference between gmx mdrun and gmx tune_pme Hi gromacs users, What is the difference between gmx mdrun and gmx tune_pme? Which is better to use in a cluster (especially when we submit our jobs through qsub command?) Also, what is the purpose of -np option in gmx tune_pme? Can someone elucidate? Thanks, Viday.R -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] what is the difference between gmx mdrun and gmx tune_pme
Hi gromacs users, What is the difference between gmx mdrun and gmx tune_pme? Which is better to use in a cluster (especially when we submit our jobs through qsub command?) Also, what is the purpose of -np option in gmx tune_pme? Can someone elucidate? Thanks, Viday.R -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
