[gmx-users] slurm and gromacs

[John Whittaker]

This link should help:

http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts

- John

> Dear gromacs users
>
> I am doing md simulation of protein in a cluster system with
> Slurm Workload Manager using following job file:
> ---------------------------------------------------------------------------
> #! /bin/bash
> #SBATCH --job-name Pr_lig
> #SBATCH -n 28
> #SBATCH --time 300:30:00
> #SBATCH --mem 50000
> #SBATCH --partition gpu
>
> module load gnu8
> module load openmpi3
> module load gromacs
>
> #gmx grompp -f nvt.mdp -c em2.gro -p topol.top -o nvt.tpr -n index.ndx
> #gmx mdrun -v -nb gpu -deffnm nvt >& nvt.job &
> gmx energy -f nvt.edr -o temperature.xvg
> ---------------------------------------------------------------------------
> After runing job file, How to select temperature to compute using gmx
> energy?
>
> In clusters without Slurm Workload Manager, for gmx energy analysis,
> there was a list of parameters to select by user.
>
> Please guide me.
>
> Best,
> Atila
> --
> 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-request at gromacs.org.
>