Volume 5, Number 1
May 2006

CPMD on Redwood

by Taner Pirim

The new version 3.9.2 of CPMD code software, which is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics, has been installed on Redwood. The new version has been installed using the optimization tools of SGI, widely known as Math Kernel Library, MKL. For better performance, the Intel 8.0 compilers have been used rather than SGI's default compilers for Altix Family Systems.

A simple way to run CPMD on Redwood interactively, please follow the the steps below:

For csh/tcsh users:
% setenv LD_LIBRARY_PATH /opt/intel/mkl/8.0/lib/64:/opt/cmplrs/8.0.046/lib/:/opt/cmplrs/8.0.066/lib:/usr/local/appl/CPMD-3.9.2/SOURCE
% setenv PP_LIBRARY_PATH /usr/local/appl/CPMD-3.9.2/bin/PPLIBNEW

For ksh/bash users:
% export LD_LIBRARY_PATH=/opt/intel/mkl/8.0/lib/64:/opt/cmplrs/8.0.046/lib/:/opt/cmplrs/8.0.066/lib:/usr/local/appl/CPMD-3.9.2/SOURCE
% export PP_LIBRARY_PATH=/usr/local/appl/CPMD-3.9.2/bin/PPLIBNEW

mpirun -np 4 dplace -s1 /usr/local/appl/CPMD-3.9.2/bin/cpmd.x [cpmd_input_file] > [cpmd_output_file]


A benchmark analysis of the CPMD from 2 to 128 cpus has been performed by Olexander Isayev and Taner Pirim. The study has been presented at Mississippi Academy of Sciences Conference, 2006 in Vicksburg. The presentation had won the second best presentation award in Math and Computer Science section of the conference. For more information on how to use CPMD on Redwood and Sweetgum systems, please visit http://www.mcsr.olemiss.edu/appssubpage.php?pagename=cpmd.inc

For further assistance, contact the MCSR consultants.