Applications/Nwchem

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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

Further Information

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