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There is some partially outdated documentaion for paratec: here.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
Package | Platform | Category | Version | Module | Install Date | Date Made Default |
---|---|---|---|---|---|---|
PARATEC | hopper | applications/ material sciences | 6.0.0 | paratec/6.0.0 | 2012-01-13 | 2012-01-13 |