NERSCPowering Scientific Discovery Since 1974

PARATEC

Description

PARATEC is a parallel, plane-wave basis, density functional theory (DFT) code developed at Berkeley.  PARATEC is one of the DFT packages supported by the BerkeleyGW code. PARATEC supports many traditional DFT features and exchange-correlation functionals. PARATEC uses norm-conserving pseudopotentials that can be generated with the FHI pseudopotential program.

How to Access PARATEC

NERSC uses modules to manage access to software. To use the default version of PARATEC, type:

% module load paratec

Using PARATEC on a Cray System

There are two ways of running paratec on a Cray system: submitting a batch job, or running interactively in an interactive batch session.

Sample Batch Script for PARATEC on Hopper

#PBS -N myjob
#PBS -q debug
#PBS -l mppwidth=16
#PBS -l walltime=00:30:00
#PBS -j oe
#PBS -V

cd $PBS_O_WORKDIR
module load paratec

aprun -n 16 paratec.mpi >& test.log

Then submit the job script using the qsub command, e.g., assuming the job script name is test_paratec.pbs:

% qsub test_paratec.pbs 

Sample Interactive Batch Script for PARATEC on Hopper

To request an interactive batch session, issue the command (e.g., requesting 8 PEs):

% qsub -I -V -q interactive -l mppwidth=8 

When the batch session is returned to you, issue the following commands:

% cd $PBS_O_WORKDIR
% module load paratec
% aprun -n 16 paratec.mpi >& test.log

Compilation Instructions

Some advanced users may be interested in tweaking the paratec build parameters and building paratec themselves in their own directory. In order to aid in this process, and to provide a greater degree of transparency, the build instructions for the paratec module are listed below. The following procedure was used to build paratec on Hopper.

% cp config/hopper.nersc.gov.mk conf.mk

% make paratec

Availability

PackagePlatformCategoryVersionModuleInstall DateDate Made Default
PARATEC hopper applications/ material sciences 6.0.0 paratec/6.0.0 2012-01-13 2012-01-13