From Documentation
Jump to: navigation, search
This page is will be deleted pending it's creation on the CC wiki.
CPMD
Description: Parallelized Plane Wave Implementation of DFT
SHARCNET Package information: see CPMD software page in web portal
Full list of SHARCNET supported software


Introduction

Cpmd is provided so jobs can be run in the mpi queue on sharcnet clusters.

Usage on Graham

Version Selection

module load cpmd/3.17.1

Job Submission

Graham uses Slurm scheduler, which is different from the sq command used on other Sharcnet clusters. For details about submitting jobs, see Running Jobs.

Example script for a parallel job

#!/bin/bash
#SBATCH --nodes=1 --ntasks-per-node=32  # 1 node with 32 cpus, MPI job
#SBATCH --mem-per-cpu=2G                # memory, should be less than 4G
#SBATCH --time=00-01:00                 # time (DD-HH:MM)
#SBATCH --output=%J.log             # output .log file
module load cpmd/3.17.1
srun cpmd-mpi.x inputfile.inp   # srun command

You can modify the script to fit your job's requirements for compute resources.

Usage on Legacy systems

Version Selection

module load cpmd/3.17.1

Job Submission

sqsub -r 1h -q mpi -n 16 -o ofile%J cpmd-mpi.x methan-fd-nosymm.inp

where 2 < -n ncpus < ncpusmax should be established by running scaling tests for ncpu= 2, 4, 8, 16 ...

Example Job

To run the std/wat32 example from cpmd-test.tar.gz do the following:

cp -a /opt/sharcnet/cpmd/3.17.1/test/CPMD-test/std /scratch/$USER/std/wat32
cd /scratch/$USER/std/wat32
module load cpmd/3.17.1
sqsub -r 1h -q mpi -n 16 --mpp=500M -o ofile%J cpmd-mpi.x inp-1

Warning: The femd example contains a bug that results in jobs crashing if run under cpmd/3.17.1 described in http://cpmd.org/track-issues/issues-tracker/10.

General Notes

Contributed Files

For convenience contributed files are provided in the contrib directory:

[roberpj@orc-login1:/opt/sharcnet/cpmd/3.17.1/contrib] ls
cpmd2cube.tar.gz         dev-test-suite.tar.gz  non-std-inst.tar.gz  pseudo_vdb.tar.gz
cpmd2xyz-scripts.tar.gz  fourier.tar.gz         pseudo_ext.tar.gz    README
cpmd-test.tar.gz         Goedecker.tar.gz       pseudo_std.tar.gz    Vreco_CPMD.tar.gz

Patches

The patches applied to the respective module can be found in the patches directory:

[roberpj@orc-login1:/opt/sharcnet/cpmd/3.17.1/patches] ls
patch_2769_3085  patch_3085_3090  patch_3090_3093  patch_3093_3101  patch_3101_3116  README

References

o CPMD Homepage
http://www.cpmd.org/

o CPMD Documentation (Manual,FAQ,Tutorial)
http://cpmd.org/documentation

o CPDM Downloadable Files
http://cpmd.org/downloadable-files/no-authentication/

o CPMD Mailing List
http://cpmd.org/documentation/mailing-list