CRYSTAL 

Owned by Axel Keller
Last updated: Dec 19, 2023
2 min read

Description

Environment for building CRYSTAL 17

Available Versions of CRYSTAL

Version

Module

Available on

Version

Module

Available on

17-builder-for-intel-2022a

chem/CRYSTAL/17-builder-for-intel-2022a

Noctua 2

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for CRYSTAL

 

The licensing model of CRYSTAL doesn’t allow us to make a CRYSTAL installation available for all users of our systems. Instead, we offer a script that builds CRYSTAL for you on our systems.

Please follow the steps:

  1. Download the variant “Precompiled object files“ of CRYSTAL from the CRYSTAL web page to our cluster. For CRYSTAL17 this is “CRYSTAL17 1.0.2 for Linux - Precompiled object files (oneapi21 -OpenMPI 4.1)“ (Pdistrib-Linux-ifort_oneapi21.4_openmpi4.1.1_i64-v1.0.2.tar.gz).

  2. Load the matching module above, e.g., module load chem/CRYSTAL/17-builder-for-intel-2022a

  3. Run the build script,e.g.
    build_CRYSTAL.sh [PATH to downloaded archive]

  4. This will load all dependencies and build CRYSTAL17 in the current directory. At the end of the script, you will get two lines that you should include in your job script like
    module load chem/CRYSTAL/17-builder-for-intel-2022a
    export PATH=$PATH:[SOME PATH...]/CRYSTAL17-intel-2022a/bin/Linux-ifort_oneapi21.4_openmpi4.1.1_i64/v1.0.2/

  5. Now you can use your CRYSTAL installation with a job script

    1. for a sequential (single-core) calculation:
      Be sure to adapt the time limit to be suitable for your calculation.

      #!/bin/bash #SBATCH -N 1 #SBATCH --ntasks=1 #SBATCH -t 2:00:00 module reset PUT HERE THE TWO LINES FROM THE OUTPUT OF build_CRYSTAL.sh! crystal < input.d12

    2. for a replicated data parallel (MPI) calculation: here with 40 CPU-cores on one compute node
      Be sure to adapt the time limit and the number of nodes/CPU-cores to be suitable for your calculation.

      #!/bin/bash #SBATCH -N 1 #SBATCH --ntasks=40 #SBATCH -t 2:00:00 module reset PUT HERE THE TWO LINES FROM THE OUTPUT OF build_CRYSTAL.sh! cp input.d12 INPUT srun Pcrystal

       

If we can help you in any way, if you experience problems, or need to use other versions for which we don't have a build script available yet, please let us know via pc2-support@uni-paderborn.de.

 

 

If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.