Amber Job Sample Scripts
Revision as of 20:42, 18 July 2016 by Sharath1231 (talk | contribs) (Created page with "= Serial Submission Script = The following job script runs sander on a single processor. <source lang=bash> #!/bin/bash #SBATCH --job-name=<job_name> #SBATCH --mail-user=<us...")
Serial Submission Script
The following job script runs sander on a single processor.
#!/bin/bash
#SBATCH --job-name=<job_name>
#SBATCH --mail-user=<user@ufl.edu>
#SBATCH --mail-type=FAIL,END
#SBATCH --output <out.out>
#SBATCH --error <out.err>
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --mem-per-cpu=1G
#SBATCH --time=01:00:00
module load intel/2016.0.109 openmpi/1.10.2 amber/14
echo $PBS_O_WORKDIR
cd $PBS_O_WORKDIR
sander -O -i amber.in -o amber.log -p amber.prmtop -c amber.inpcrd