Ada : CRYSTAL

Introduction

CRYSTAL : Ab initio quantum chemistry software

Availability

  • CRYSTAL09 v2.0.1
  • CRYSTAL14 v1.0.2 (Default version)
  • CRYSTAL14 v1.0.3
  • CRYSTAL17 v1.0.1
  • CRYSTAL17 v1.0.2

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 From version CRYSTAL17 v1.0.1 it is not possible to use # @ job_type = parallel and poe in the submission scripts. Please use # @ job_type = mpich and mpirun.

Access to the application

CRYSTAL17: You must request access to this application from the User Support team. We will then provide you with the CRYSTAL17 usage regulations document. You are also asked to register on the editor's website http://www.crystalsolutions.eu/register-computer-centre.html.

CRYSTAL14 and CRYSTAL09: The use of these applications is free but you must sign a committment to respect the licence before access is given to you. Contact the User Support team for more information.

Launching script

Here is an example of a launching script for version starting from CRYSTAL17 v1.0.1 for a calculation executed in the WORKDIR :

job.ll
# @ job_name         = job
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ job_type         = mpich
# @ total_tasks      = 64
# @ environment = NB_TASKS=$(total_tasks)
# @ wall_clock_limit = 1:00:00
# @ queue
 
### Module initialisation ###
module load crystal/17_v1.0.1
 
### Command echoes ###
set -x
 
### Run the calculation ###
mpirun -np ${NB_TASKS} MPPcrystal

Here is an example of a launching script for versions up to Crystal14 1.0.3 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 versions starting from CRYSTAL17 v1.0.1 for a calculation executed in the TMPDIR :

job.ll
# @ job_name         = CRYSTAL
# @ job_type         = mpich
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ wall_clock_limit = 1:00:00
# @ total_tasks      = 64
# @ environment = NB_TASKS=$(total_tasks)
# @ queue
 
### Module initialisation ###
module load crystal/17_v1.0.1
 
### Command echoes ###
set -x
 
### Copy to the TMPDIR ###
cp list_of_input_files $TMPDIR
 
### Run the calculation ###
cd $TMPDIR
poe MPPcrystal
 
### Copy to the submission folder ###
cd -
cp $TMPDIR/* .

Here is an example of a launching script for versions up to Crystal14 1.0.3 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.