Applications/Nwchem
From HPC
Contents
Application Details
- Description : NWChem provides computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
- Versions : x86/6.6 and cuda/6.6
- Module names : nwchem-x86/6.6 and nwchem-cuda/6.6
- License: Open Source
Modules Available
- module add nwchem-x86/6.6
- module add nwchem-cuda/6.6
Usage Examples
Batch Submission
This first example is based on the compute queue:
#!/bin/bash #SBATCH -J nwch-cpu #SBATCH -N 100 #SBATCH --ntasks-per-node=28 #SBATCH -o %N.%j.%a.out #SBATCH -e %N.%j.%a.err #SBATCH -p compute #SBATCH --exclusive echo $SLURM_JOB_NODELIST module purge module add intel/mkl/64/11.3.2 module add intel/mpi/64/5.1.3.181 module add intel/compiler/64/2016 export I_MPI_FABRICS=shm:tmi export I_MPI_FALLBACK=no module add nwchem-x86/6.6 export NWCHEM_ROOT=$HOME/NWCHEM module list mpirun --version # calculating the number of processes NP=$(( $SLURM_JOB_NUM_NODES * $SLURM_NTASKS_PER_NODE )) echo $NP "processes" echo $SLURM_NTASKS NWCHEM=/trinity/clustervision/CentOS/7/apps/nwchem-6.6/x86/bin/LINUX64/nwchem mpirun -genvall -np $NP $NWCHEM py-c1-vdz.inp > py-c1-vdz-2800_CV.out
[username@login01 ~]$ sbatch nwchem-x86.job Submitted batch job 289522
Secondly, the script is based on the CUDA version of nwchem:
#!/bin/bash #SBATCH -J nwchem-gpu #SBATCH -N 1 #SBATCH --ntasks-per-node 24 #SBATCH -o %N.%j.%a.out #SBATCH -e %N.%j.%a.err #SBATCH -p gpu #SBATCH --gres=gpu:1 #SBATCH --exclusive module purge module add nwchem-cuda/6.6 module add cuda/7.5.18 module add intel/mkl/64/11.3.2 module add intel/mpi/64/5.1.3.181 module list nvidia-smi -a mpirun --version # calculating the number of processes NP=$(( $SLURM_JOB_NUM_NODES * $SLURM_NTASKS_PER_NODE )) echo $NP "processes" NWCHEM=/trinity/clustervision/CentOS/7/apps/nwchem-6.6/cuda/bin/LINUX64/nwchem mpirun -np $NP $NWCHEM py-c1-vdz.inp > py-c1-vdz-24c_0GPU.out
[username@login01 ~]$ sbatch nwchem-cuda.job Submitted batch job 289522