CPMD

Introduction

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.To know more information, click here.

Available Version : 4.1

Built on: Intel Programming Enviornment-6.0.4

To load the module

module load cpmd/4.1/intel/19.0.5

To check Environmental paths

module show cpmd/4.1/intel/19.0.5
 
Executable Binary :
cpmd.x

Note : Mention OMP_NUM_THREADS to 1 (or more if needed) – do not leave as default in the job script.

Report Problems to:

If you encounter any problem in using this software please contact System Administrators in #103
(SERC)