Difference between revisions of "CRYSTAL"
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The following job script serves as example: | The following job script serves as example: | ||
#!/bin/bash | #!/bin/bash | ||
#SBATCH -p carl.p | #SBATCH -p carl.p | ||
#SBATCH -n 24 | #SBATCH -n 24 | ||
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rm -f machines.LINUX nodes.par | rm -f machines.LINUX nodes.par | ||
== Documentation == | == Documentation == | ||
You can find manuals for PLUMED [http://www.plumed.org/documentation here]. | You can find manuals for PLUMED [http://www.plumed.org/documentation here]. | ||
Revision as of 12:41, 20 July 2018
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 crystal
To load the default version
module load hpc-env/6.4 module load crystal
Using CRYSTAL on the HPC cluster
The following job script serves as example:
#!/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 # set scratch dir CRY17_SCRDIR=$TMPDIR # create files with used nodes export CRY17P_MACH=$(pwd) rm -f machines.LINUX nodes.par srun hostname > machines.LINUX sort -u machines.LINUX > nodes.par # run crystal runmpi17 24 test > test.log rm -f machines.LINUX nodes.par
Documentation
You can find manuals for PLUMED here.
