[gmx-users] replica exchange: checkpoint file not getting generated

[shivangi nangia]

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