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 Franklin and Hopper

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

Sample Batch Script for PARATEC on Franklin and 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 Franklin and 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

Using PARATEC on Carver

PARATEC is coming soon to Carver. A sample batch script for Carver:

#PBS -l nodes=2:ppn=8,walltime=0:30:00
#PBS -N test
#PBS -j oe 
#PBS -q debug
#PBS -V

cd $PBS_O_WORKDIR 
module load paratec 

mpirun -np 16 paratec.mpi >& test.log

Documentation

There is some partially outdated documentaion for paratec: here.

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