Turing: BigDFT

Introduction

BigDFT is a chemistry software for carrying out molecular modelling calculations. It uses DFT formalism based on wavelets.

This product is free (under GPL licence) and it is in very active development. For more information, consult the BigDFT official website.

Availability

BigDFT is installed on the Turing machine at IDRIS. Use the module avail bigdft command to consult all the installed versions. The program was compiled in parallèle hybride MPI-OpenMP mode.

The following version is available :

  • 1.7-dev.28 (default version)

The executable files allowing transition state calculations by NEB method or the vibrational frequencies, among others, are included.

Launching script

The module load bigdft command loads the default version.

The following is an example of a launching script for a calculation executed in the WORKDIR :

job.ll
# @ job_name         = BigDFT
# @ job_type         = BLUEGENE
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ wall_clock_limit = 1:00:00
# @ bg_size          = 64
# @ queue
 
### Module initialisation ###
module load bigdft
 
### Command echoes ###
set -x
 
### Run the calculation ###
runjob --np 1024 --ranks-per-node=16 --envs "OMP_NUM_THREADS=4" : $BIGDFT_EXEDIR/bigdft > output

The following is an example of a launching script for a calculation executed in the TMPDIR:

job.ll
# @ job_name         = BigDFT
# @ job_type         = BLUEGENE
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ wall_clock_limit = 1:00:00
# @ bg_size          = 64
# @ queue
 
### Module initialisation ###
module load bigdft
 
### Command echoes ###
set -x
 
### Copy to the TMPDIR ###
cp ./* $TMPDIR
 
### Run the calculation ###
cd $TMPDIR
runjob --np 1024 --ranks-per-node=16 --envs "OMP_NUM_THREADS=4" : $BIGDFT_EXEDIR/bigdft > output
 
### Copy to the submission folder ###
cd -
cp $TMPDIR/* .