Re: [gmx-users] slurm and gromacs

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: >

[gmx-users] slurm and gromacs

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

Re: [gmx-users] Slurm for GROMACS

Thanks sir for your response. I have two questions. 1. What should be the minimum number of computers to be in my personal cluster (i7 - 4 physical and 8 logical cores) 2. How should I build GROMACS on them statically or dynamically? Thank you On Wed, 6 Nov, 2019, 9:35 PM Alexander Tzanov, <

Re: [gmx-users] Slurm for GROMACS

: [EXTERNAL] Re: [gmx-users] Slurm for GROMACS No you do not. If you are the only user. On Nov 6, 2019 9:04 AM, "Shradheya R.R. Gupta" wrote: Thank you sir for your response. For personal cluster of 6 computers where I will be using all the nodes to its fullest everytime still needed slu

Re: [gmx-users] Slurm for GROMACS

No you do not. If you are the only user. On Nov 6, 2019 9:04 AM, "Shradheya R.R. Gupta" wrote: Thank you sir for your response. For personal cluster of 6 computers where I will be using all the nodes to its fullest everytime still needed slurm? Thank you On Tue, 5 Nov, 2019, 7:32 PM Mark

Re: [gmx-users] Slurm for GROMACS

Thank you sir for your response. For personal cluster of 6 computers where I will be using all the nodes to its fullest everytime still needed slurm? Thank you On Tue, 5 Nov, 2019, 7:32 PM Mark Abraham, wrote: > Hi, > > SLURM and OpenMPI do different things. SLURM is a resource manager, from

Re: [gmx-users] Slurm for GROMACS

Hi, SLURM and OpenMPI do different things. SLURM is a resource manager, from which you might request multiple compute nodes. OpenMPI is a parallelism library that allows a program to run on those nodes. GROMACS is the program, and it doesn't care which MPI library is in use, or which resource

[gmx-users] Slurm for GROMACS

Researchers, Is slrum required to run GROMACS on multiple computers or OpenMPI is fine? Thank you Shradheya DBT-BIF University of Rajasthan -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post?