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AMBER: Difference between revisions
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The example below requests eight GPUs. | The example below requests eight GPUs. | ||
{{File | {{File | ||
|name= | |name=quick_MPI_job.sh | ||
|lang="bash" | |lang="bash" | ||
|contents= | |contents= | ||
#!/bin/bash | #!/bin/bash | ||
#SBATCH --ntasks=8 | #SBATCH --ntasks=8 --cpus-per-task=1 | ||
#SBATCH --gpus-per-task=1 | |||
#SBATCH --gpus-per-task=1 | |||
#SBATCH --mem-per-cpu=4000 | #SBATCH --mem-per-cpu=4000 | ||
#SBATCH --time= | #SBATCH --time=02:00:00 | ||
module purge | module purge | ||
module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/ | module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/23 | ||
srun sander.quick.cuda.MPI -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7 | srun sander.quick.cuda.MPI -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7 | ||
}} | }} | ||