Difference between revisions of "CRYSTAL"
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To find installed versions use | To find installed versions use | ||
module spider | module spider crystal17 | ||
To load the default version | To load the default version | ||
module load hpc-env/6.4 | module load hpc-env/6.4 | ||
module load | module load crystal17 | ||
This version is currently installed on environment hpc-uniol-env: | |||
'''crystal17/1.0.2'''-iompi-2018a | |||
== Using CRYSTAL on the HPC cluster == | == Using CRYSTAL on the HPC cluster == | ||
The following job script serves as example: | The following job script serves as an example (it requires an input file [[:Media:Test.d12.zip|Test.d12.zip]]): | ||
#!/bin/bash | #!/bin/bash | ||
#SBATCH -p carl.p | #SBATCH -p carl.p | ||
#SBATCH -n 24 | #SBATCH -n 24 | ||
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module load hpc-env/6.4 | module load hpc-env/6.4 | ||
module load crystal17/1.0.2-iompi-2018a | module load crystal17/1.0.2-iompi-2018a | ||
# name of input file (without .d12 suffix) | |||
INPUT=test | |||
# set scratch dir | # set scratch dir | ||
CRY17_SCRDIR=$TMPDIR | CRY17_SCRDIR=$TMPDIR | ||
# create work directory | |||
WORKDIR=$WORK/crystal17/${INPUT}_${SLURM_JOB_ID} | |||
mkdir -pv $WORKDIR | |||
cp $INPUT.d12 $WORKDIR || (echo Error: cannot copy input file; exit 1) | |||
# uncommenent the next line if you are using an EXTERNAL geometry file | |||
# cp $INPUT.gui $WORKDIR || (echo Error: cannot copy geometry file; exit 1) | |||
cd $WORKDIR || (echo Error: cannot change to WORKDIR; exit 1) | |||
# create files with used nodes | # create files with used nodes | ||
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# run crystal | # run crystal | ||
runmpi17 24 | runmpi17 24 $INPUT > $INPUT.log | ||
rm -f machines.LINUX nodes.par | rm -f machines.LINUX nodes.par | ||
== Documentation == | == Documentation == | ||
You can find | You can find more information, including the user documentation for CRYSTAL, [http://www.crystal.unito.it/index.php here]. | ||
Latest revision as of 09:51, 16 November 2020
Introduction
The CRYSTAL package performs ab initio calculations of the ground state energy, energy gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn- Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of Density-Functional Theory) can be used. Systems periodic in 0 (molecules, 0D), 1 (polymers, 1D), 2 (slabs, 2D), and 3 dimensions (crystals, 3D) are treated on an equal footing.
License
CRYSTAL is licensed software. To use CRYSTAL you need to be in a corresponding group. Contact {sc} if you would like to use the software (in case you are entitled to).
Installed versions
To find installed versions use
module spider crystal17
To load the default version
module load hpc-env/6.4 module load crystal17
This version is currently installed on environment hpc-uniol-env:
crystal17/1.0.2-iompi-2018a
Using CRYSTAL on the HPC cluster
The following job script serves as an example (it requires an input file Test.d12.zip):
#!/bin/bash
#SBATCH -p carl.p
#SBATCH -n 24
#SBATCH -t 00:10:00
#SBACTH --mem-per-cpu 5000M
module load hpc-env/6.4
module load crystal17/1.0.2-iompi-2018a
# name of input file (without .d12 suffix)
INPUT=test
# set scratch dir
CRY17_SCRDIR=$TMPDIR
# create work directory
WORKDIR=$WORK/crystal17/${INPUT}_${SLURM_JOB_ID}
mkdir -pv $WORKDIR
cp $INPUT.d12 $WORKDIR || (echo Error: cannot copy input file; exit 1)
# uncommenent the next line if you are using an EXTERNAL geometry file
# cp $INPUT.gui $WORKDIR || (echo Error: cannot copy geometry file; exit 1)
cd $WORKDIR || (echo Error: cannot change to WORKDIR; exit 1)
# create files with used nodes
export CRY17P_MACH=$(pwd)
rm -f machines.LINUX nodes.par
srun hostname > machines.LINUX
sort -u machines.LINUX > nodes.par
# run crystal
runmpi17 24 $INPUT > $INPUT.log
rm -f machines.LINUX nodes.par
Documentation
You can find more information, including the user documentation for CRYSTAL, here.
