Running WESTPA2.0 on single GPU

[Shashank Shastry]

I have a workstation running a NVIDIA GeForce RTX 4080 with a 13th Gen Intel(R) Core(TM) i9-13900K. When running GROMACS 2025.2 + WESTPA2.0 , is there a way to run multiple GROMACS simulations simultaneously when it comes to each iteration? Is this a reasonable thing to attempt?

Let me know if there's additional information I can provide.

Thanks,

shashank

[Victor Montal Blancafort]

It is possible!

You can set the variable NUM_WORKERS for this.

With my setup (H100 GPU), I use it with NUM_WORKERS=2

Its important to do several tests, to explore if its worth to increase the number of workers, depending on the tau of your simulation (i.e time of your gromacs simulaiton).

Also, which work manager are you using? There might be an optimal selection for single GPU that I am not aware, but probably I would go with threads or processess (no need for multi-node overhead management)

But developers can help with this!

[Shastry, Shashank]

After some tinkering last night, I found that w_run --parallel --n-workers 5 "$@" | tee $LOGFILE in my run.sh works quite nicely when using -nt 6 for the mdrun command. I'll take a look at NUM_WORKERS as well since I'm aiming to scale my setup to an 8xA100 DGX server. I'll report back with how it goes!

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From: westpa...@googlegroups.com <westpa...@googlegroups.com> on behalf of Victor Montal Blancafort <victor...@gmail.com>
Sent: Thursday, August 7, 2025 3:31:01 AM
To: westpa-users <westpa...@googlegroups.com>
Subject: [westpa-users] Re: Running WESTPA2.0 on single GPU

 

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