Hi, Please see http://www.gromacs.org/Documentation/How-tos/Extending_Simulations and try things out. We can't bless everybody's scripts...
Mark On Mon, 11 May 2015 15:30 Satyabrata Das <satyabrata...@gmail.com> wrote: > Dear Dr. Mark Abraham, > Thank you for all the suggestions. > I have a query now about the 'mdrun' restart command line: > > First run: > export OMP_NUM_THREADS=2 > aprun -n 144 -N 24 -j1 mdrun_mpi -npme 48 -maxh 24 -v -deffnm simu-100ns > (simu-100ns.tpr for whole 100ns) > > Restart-1,2,3...etc: > export OMP_NUM_THREADS=2 > aprun -n 144 -N 24 -j1 mdrun_mpi -npme 48 -maxh 24 -cpi simu-100ns.cpt > -append -v -deffnm simu-100ns > > Is it correct? > Kindly confirm the correctness of restart command line and suggest any > modification > if required. > > With best regards, > > Satyabrata Das > -- > 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.