CRYSTAL17

CRYSTAL is a general-purpose program for the study of crystalline solids, and the first which has been distributed publicly. The first version was released in 1988 and then seven next versions have followed: CRYSTAL92, CRYSTAL95, CRYSTAL98, CRYSTAL03, CRYSTAL06, CRYSTAL09 and CRYSTAL14.

The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations (global, range-separated and double-hybrids). The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality.
Restricted (Closed Shell) and Unrestricted (Spin-polarized) calculations can be performed with all-electron and valence-only basis sets with effective core pseudo-potentials.

License Information

CRYSTAL17 is licensed to the Physics and Chemistry of Solids research group led by Mike Stavola.

Usage

Version	module name
1.0.2	crystal17/1.0.2

Required modules

intel/2021.3.0
mvapich2/2.3.4 OR mpich/3.3.2

There are several utility scripts available to run CRYSTAL17 that are in your path when you load the crystal17 module. Launch your job by running the scripts by providing the input filename without extension and number of tasks for parallel jobs

Job Type	Run Script	Option	Example
Serial	runcry17	inputfilename	runcry17 inputfilename
Parallel	runmpi17	${SLURM_NTASKS} inputfilename	runmpi17 ${SLURM_NTASKS} inputfilename
Distributed Parallel	runmpi17MPP	${SLURM_NTASKS} inputfilename	runmpi17MPP ${SLURM_NTASKS} inputfilename

Example

Example input files and scripts are available at /share/Apps/examples/crystal/test_cases/inputs.

Serial (/share/Apps/examples/crystal/test_cases/runserial.sh)

#!/bin/bash

#SBATCH -t 12:00:00
#SBATCH -p health
#SBATCH --ntasks-per-node=1
#SBATCH --nodes=1
#SBATCH -J crystal17_serial

module load crystal17/1.0.2

cd ${SLURM_SUBMIT_DIR}
cd serial

# Run a specific example
runcry17 test04
runprop17 test04 test04

# Run all examples
#for id in $(ls test??.* | awk -F. '{print $1}' | sort | uniq | sed -e 's/test//g' | xargs)
#do
#  runcry17 test$id
#  runprop17 test$id test$id
#done

Parallel (/share/Apps/examples/crystal/test_cases/runparallel.sh)

#!/bin/bash

#SBATCH -t 12:00:00
#SBATCH -p health
#SBATCH --ntasks-per-node=12
#SBATCH --nodes=1
#SBATCH -J crystal17_parallel

module load crystal17/1.0.2

cd ${SLURM_SUBMIT_DIR}
cd parallel

# Run a specific example
runcry17 ${SLURM_NTASKS} test07
runprop17 ${SLURM_NTASKS} test07 test07

# Run all examples
#for id in $(ls test??.* | awk -F. '{print $1}' | sort | uniq | sed -e 's/test//g' | xargs)
#do
#  runmpi17 ${SLURM_NTASKS} test$id
#  runmpi_prop17 ${SLURM_NTASKS} test$id test$id
#done

Distributed Parallel (/share/Apps/examples/crystal/test_cases/runmpp.sh)

#!/bin/bash

#SBATCH -t 12:00:00
#SBATCH -p health
#SBATCH --ntasks-per-node=12
#SBATCH --nodes=2
#SBATCH -J crystal17_mpp

module load crystal17/1.0.2

cd ${SLURM_SUBMIT_DIR}
cd mpp

# Run a specific example
runcry17 ${SLURM_NTASKS} test22
runprop17 ${SLURM_NTASKS} test22 test22

# Run all examples
#for id in $(ls test??.* | awk -F. '{print $1}' | sort | uniq | sed -e 's/test//g' | xargs)
#do
#  runmpi17MPP ${SLURM_NTASKS} test$id
#  runmpi_prop17 ${SLURM_NTASKS} test$id test$id
#done
#

Links

User Manual