Dear Amber,
My name is Vilhelm Ekberg and I am a PhD Student of Computional Chemistry.
I am interested in running QM/MM in parallel on a cluster with 64 available cores per node. I will be using multi-sander (Amber22) with 2 groups, Some benchmarks QM/MM runs on my system with the parameters:
#SBATCH --nodes 1
#SBATCH --cpus-per-task 1
#SBATCH --ntasks 2
took roughly 4.5 days to complete. I am wondering how I should set the SBATCH parameters in order to optimize the parallelization? I guess one relevant question also is how much the job can be sped up with parallelization?
I am thankful for any input; please let me know if you need more information.
Best regards,
Vilhelm
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Received on Wed Mar 08 2023 - 06:00:02 PST
