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AMBER: Difference between revisions
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The following example is a sander serial job script, mysub.sh (inputs: in.md, crd.md.23, prmtop) | The following example is a sander serial job script, mysub.sh (inputs: in.md, crd.md.23, prmtop) | ||
{{File | |||
|name=mysub.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | #!/bin/bash | ||
#SBATCH --ntasks=1 # 1 cpu, serial job | #SBATCH --ntasks=1 # 1 cpu, serial job | ||
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module load amber/16 | module load amber/16 | ||
sander -O -i in.md -c crd.md.23 -o cytosine.out | sander -O -i in.md -c crd.md.23 -o cytosine.out | ||
}} | |||
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The following example is a sander.MPI parallel job script, mysub.sh | The following example is a sander.MPI parallel job script, mysub.sh | ||
{{File | |||
|name=mysub.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | #!/bin/bash | ||
#SBATCH --nodes=1 --ntasks-per-node=32 # 1 node with 32 cpus, MPI job | #SBATCH --nodes=1 --ntasks-per-node=32 # 1 node with 32 cpus, MPI job | ||
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module load amber/16 | module load amber/16 | ||
srun sander.MPI -ng 2 -groupfile groups # srun command | srun sander.MPI -ng 2 -groupfile groups # srun command | ||
}} | |||
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