Turing: CRYSTAL

Introduction

CRYSTAL : Ab initio quantum chemistry software

Availability

  • CRYSTAL09 v2.0.1
  • CRYSTAL14 v1.0.2 (Default version)
  • CRYSTAL14 v1.0.3

Only the parallel (MPI) executable files are available. Three executable files are supplied: the standard parallel version Pcrystal, an optimised version for large MPPcrystal systems, and an executable file of properties, Pproperties.

Attention : On the Turing architecture, the number of files generated by the Pcrystal version can become very high, to the point of saturating access to these files. Although this version can be used if it is necessary (calculation of frequencies, for example), it is not advised.

Attention : The use of this application is free but you must sign a committment to respect the licence before you will be given access to it. Contact the User Support team for more information.

Launching script

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

job.ll
# @ job_name         = job
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ job_type         = bluegene
# @ bg_size          = 64
# @ wall_clock_limit = 1:00:00
# @ queue
 
### Module initialisaion ###
module load crystal
 
### Command echoes ###
set -x
 
### Run the calculation ###
runjob --np 2048 --ranks-per-node 32 : $CRYSTAL_EXEDIR/MPPcrystal

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

job.ll
# @ job_name         = job
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ job_type         = bluegene
# @ bg_size          = 64
# @ wall_clock_limit = 1:00:00
# @ queue
 
### Module initialisation ###
module load crystal
 
### Command echoes ###
set -x
 
### Copy to the TMPDIR ###
cp ./* $TMPDIR
 
### Run the calculation ###
cd $TMPDIR
runjob --np 2048 --ranks-per-node 32 : $CRYSTAL_EXEDIR/MPPcrystal
 
### Copy to the submission folder ###
cd -
cp $TMPDIR/* .

The module load crystal command loads the CRYSTAL default version. If you wish to use a different version, please see the documentation about the module command.

Specific software parameters

The input file which you wish to run must imperatively be named INPUT. You may add a line in your launching script to copy your file with this name.

Documentation

Documentation for using this software is available on the official CRYSTAL website in the Documentation section.