Hi, I am carrying out replica exchange solute tempering (REST) using the FEP module.
For some reason on continuing my simulations, the .cpt file is not getting generated. I am confused why this might be happening as for the first run .cpt files did get generated (so no possible mistake of -cpt being set to -1). *The output options in my .mdp file are:* ; Output control nstxout = 500 nstvout = 500 nstfout = 0 nstlog = 500 nstenergy = 500 *Commands that I am using:* set HOST = `hostname` set USER = `whoami` set indir=$SLURM_SUBMIT_DIR set workdir = $indir/$SLURM_JOB_ID set tpr = 2run set cptin = /shared/replica_exchange/solute_tempering/1run/1runcpt set outdir = $indir set outname = 2run set cpot = 2runcpt srun gmx_mpi mdrun -s $tpr -deffnm $outname -cpi $cptin -multi 11 -replex 500 -dhdl dhdl_2run -cpo $cpot I have also tried changing the default .cpt writing time from 15 minutes to 1 minute by using the flag -cpt 1, the checkpoint file still does not get generated. srun gmx_mpi mdrun -s $tpr -deffnm $outname -cpi $cptin -multi 11 -replex 500 -dhdl dhdl_2run -cpo $cpot -cpt 1 I could not find any previous dicussions regarding such a problem. Kindly suggest. Thanks, sxn -- 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.