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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>

#!/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>