Ada : 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 MPPcrystal for large systems, and an executable file for properties, Pproperties (or a sequential executable file for properties according to the version).

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         = parallel
# @ total_tasks      = 64
# @ wall_clock_limit = 1:00:00
# @ queue
 
### Module initialisation ###
module load crystal
 
### Command echoes ###
set -x
 
### Run the calculation ###
poe MPPcrystal

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

job.ll
# @ job_name         = CRYSTAL
# @ job_type         = parallel
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ wall_clock_limit = 1:00:00
# @ total_tasks      = 64
# @ queue
 
### Module initialisation ###
module load crystal
 
### Command echoes ###
set -x
 
### Copy to the TMPDIR ###
cp ./* $TMPDIR
 
### Run the calculation ###
cd $TMPDIR
poe MPPcrystal
 
### Copy to the submission folder ###
cd -
cp $TMPDIR/* .

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.