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AMBER: Difference between revisions
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==Loading Amber 16== <!--T:2--> | ==Loading Amber 16== <!--T:2--> | ||
Amber 16 is currently | Amber 16 is currently available on Graham only due to license restrictions. It was built with the previous system environment StdEnv/2016.4. Load StdEnv/2016.4 before loading amber/16 using the module command: | ||
[name@server $] module load StdEnv/2016.4 | |||
[name@server $] module load amber/16 | [name@server $] module load amber/16 | ||
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#SBATCH --time=00-01:00 # time (DD-HH:MM) | #SBATCH --time=00-01:00 # time (DD-HH:MM) | ||
#SBATCH --output=cytosine.log # .log file from scheduler | #SBATCH --output=cytosine.log # .log file from scheduler | ||
module load StdEnv/2016.4 | |||
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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#SBATCH --time=00-01:00 # time (DD-HH:MM) | #SBATCH --time=00-01:00 # time (DD-HH:MM) | ||
#SBATCH --output=sodium.log # output .log file | #SBATCH --output=sodium.log # output .log file | ||
module load StdEnv/2016.4 | |||
module load amber/16 | module load amber/16 | ||
srun sander.MPI -ng 2 -groupfile groups | srun sander.MPI -ng 2 -groupfile groups | ||
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<!--T:6--> | <!--T:6--> | ||
You can modify the script to fit your job's requirements for compute resources. See [[Running jobs]]. | You can modify the script to fit your job's requirements for compute resources. See [[Running jobs]]. | ||
</translate> | </translate> | ||