CPMD

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.

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