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Amber
Bart Verleye edited this page Feb 26, 2015
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Table of Contents
- Homepage: http://ambermd.org
- Version available: 12-ictce-5.4.0
Amber is a molecular simulation package with a wide variety of tools, including programs for model building, energy refinement and molecular dynamics simulations.
Load the Amber CUDA module: module load Amber/12-ictce-5.4.0
Job description (download)
#!/bin/bash
#SBATCH -J cuda_4096wat_oct
#SBATCH --time=01:00:00
#SBATCH -A uoa99999
#SBATCH --ntasks=1
#SBATCH --mem-per-cpu=512
#SBATCH --cpus-per-task=1
#SBATCH --gres=gpu:1
module load Amber/12-ictce-5.4.0
touch dummy
srun pmemd.cuda -O < dummy
/bin/rm -f dummy
Job description (download)
#!/bin/bash
#SBATCH -J pmemd_4096wat_oct
#SBATCH -A uoa99999
#SBATCH --time=01:00:00
#SBATCH --ntasks=8
#SBATCH --mem-per-cpu=512
module load Amber/12-ictce-5.4.0
srun pmemd.MPI -O
Job description (download)
#!/bin/bash
#SBATCH -J sander_4096wat_oct
#SBATCH -A uoa99999
#SBATCH --time=01:00:00
#SBATCH --ntasks=8
#SBATCH --mem-per-cpu=512
module load Amber/12-ictce-5.4.0
srun sander.MPI -O