[gmx-users] Subject: Re: how to avoid multiple 'aprun' on batch job script?

[Satyabrata Das]

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