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plm_slurm_args = --cpu_bind=boards |
Example Submission Script CPU
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#!/bin/bash
#SBATCH --partition=general # Name of Partition
#SBATCH --ntasks=126 # Maximum CPU cores for job
#SBATCH --nodes=1 # Ensure all cores are from the same node
#SBATCH --mem=492G # Request 128 GB of available RAM
#SBATCH --constraint='epyc128' # Request AMD EPYC node for the job
#SBATCH --mail-type=END # Event(s) that triggers email notification (BEGIN,END,FAIL,ALL)
#SBATCH --mail-user=first.lastname@uconn.edu # Destination email address
module load schrodinger/2022-4
host=`srun hostname|head -1`
nproc=`srun hostname|wc -l`
<schrodinger program> -HOST ${host}:${nproc} <other options> |
Example Submission Script GPU
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#!/bin/bash
#SBATCH --partition=general-gpu # Name of Partition
#SBATCH --ntasks=20 # Maximum CPU cores for job
#SBATCH --nodes=1 # Ensure all cores are from the same node
#SBATCH --mem=128G # Request 128 GB of available RAM
#SBATCH --gres=gpu:2 # Request 2 GPU cards for the job
#SBATCH --mail-type=END # Event(s) that triggers email notification (BEGIN,END,FAIL,ALL)
#SBATCH --mail-user=first.lastname@uconn.edu # Destination email address
module load schrodinger/2022-4
host=`srun hostname|head -1`
nproc=`srun hostname|wc -l`
<schrodinger program> -HOST ${host}:${nproc} <other options>
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