benchmark_rtx6000.job

#!/bin/bash
#SBATCH --job-name=benchmark
#SBATCH --time=08:30:00
#SBATCH --ntasks=1
#SBATCH --ntasks-per-node=4
#SBATCH --gres=gpu:1
##SBATCH -p Super
#SBATCH --constraint="rtxa6000"
# the above line makes it so that you will get either
# rtx6000ada's or rtxa6000's etc. 

# DESCRIPTION
#
# Run CHARMM on 1 core and 1 GPU.

# NOTE:  The '#SBATCH' stuff needs to be at the top of the file.
# It is worth your time to look at the man pages for
# # srun, sbatch, squeue, scancel, sacct and sinfo

# PARTITION information must be included or you might not be able
# to submit your job.  A partition is analogus to the PBS 'queue'
#
# Currently, the available partitions are : brooks, gpu, test, 
# zimmerman, geva, zgid

# Load Modules 

echo "LOADING MODULES"
echo
module load anaconda
conda activate charmm_env
# This example will run a basic slurm job in the directory where the 
# sbatch or srun command was executed.

# This job can be run both as a job array and 
# as a single job.
#
# sbatch -a 0-999 basic.job
#
# or 
#
# sbatch basic.job
#
# Run openmm bench
python benchmark.py --benchmark='5_newDHFR/openmm' > 5_newDHFR/openmm/newDHFR_openmm_rtx6000.log
python benchmark.py --benchmark='6_dmpg/openmm' > 6_dmpg/openmm/dmpg_openmm_rtx6000.log
python benchmark.py --benchmark='apoa1_bench/openmm' > apoa1_bench/openmm/apoa1_openmm_rtx6000.log
python benchmark.py --benchmark='stmv_bench/openmm' > stmv_bench/openmm/stmv_openmm_rtx6000.log
# Run bladelib bench
python benchmark.py --benchmark='2_T4L/bladelib/template' > 2_T4L/bladelib/template/t4l_bladelib_rtx6000.log
python benchmark.py --benchmark='4_HSP90/bladelib/template' > 4_HSP90/bladelib/template/hsp_bladelib_rtx6000.log
python benchmark.py --benchmark='5_newDHFR/bladelib' > 5_newDHFR/bladelib/newDHFR_bladelib_rtx6000.log
python benchmark.py --benchmark='6_dmpg/bladelib' > 6_dmpg/bladelib/dmpg_bladelib_rtx6000.log
python benchmark.py --benchmark='apoa1_bench/bladelib' > apoa1_bench/bladelib/apoa1_bladelib_rtx6000.log
python benchmark.py --benchmark='stmv_bench/bladelib' > stmv_bench/bladelib/stmv_bladelib_rtx6000.log
# Run domdec bench
python benchmark.py --benchmark='2_T4L/charmm/template' > 2_T4L/charmm/template/t4l_charmm_rtx6000.log
python benchmark.py --benchmark='4_HSP90/charmm/template' > 4_HSP90/charmm/template/hsp_charmm_rtx6000.log
python benchmark.py --benchmark='5_newDHFR/charmm' > 5_newDHFR/charmm/newDHFR_charmm_rtx6000.log
python benchmark.py --benchmark='6_dmpg/charmm' > 6_dmpg/charmm/dmpg_charmm_rtx6000.log
python benchmark.py --benchmark='apoa1_bench/charmm' > apoa1_bench/charmm/apoa1_charmm_rtx6000.log
echo "FINISHED"
echo

exit