Index of /examples/chemistry/nwchem/tce_cuda

[ICO]NameLast modifiedSizeDescription
[PARENTDIR]Parent Directory   -  
[TXT]tce_cuda.nw 2016-10-25 12:49 643  
[TXT]tce_cuda.out 2016-10-25 12:49 31K 
[TXT]job.script 2016-10-26 10:36 459  

NWCHEM Example for GPU

To submit a job script on SCC,

scc1% qsub job.script

A typical job script job.script for running nwchem with MPI is as following, 


#!/bin/bash -l

#$ -pe omp 1         # Request one CPU core.
#$ -l gpus=1         # Request 1 GPU. This is number of GPU devided by number of CPU cores.
#$ -l h_rt=12:00:00  # Request wall time in the format of hh:mm:ss.
#$ -N nwchem_test    # Give a job name.

module load cuda/5.0          # Load cuda 5.0 module.
module load nwchem/6.6        # Load nwchem 6.6 module.

mpirun -np 1 nwchem tce_cuda.nw    # Run nwchem for the input file tce_cuda.nw with one CPU core and one GPU.