CPMD |
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Description: Parallelized Plane Wave Implementation of DFT |
SHARCNET Package information: see CPMD software page in web portal |
Full list of SHARCNET supported software |
Contents
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