CRYSTAL

CRYSTAL is a general-purpose program for the study of crystalline solids. 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. The current release is CRYSTAL17.

Useful Links

• CRYSTAL home site
• CRYSTAL tutorials
• CRYSTAL licensing

Using CRYSTAL on ARCHER2

CRYSTAL is only available to users who have a valid CRYSTAL license. You request access through SAFE:

• How to request access to package groups

Please have your license details to hand.

Running parallel CRYSTAL jobs

The following script will run a CRYSTAL job on the ARCHER2 system using 256 cores (2 nodes). It assumes that the input file is tio2.d12

#!/bin/bash
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --time=0:20:00

# Replace [budget code] below with your project code (e.g. e05)
#SBATCH --account=[budget code]
#SBATCH --partition=standard
#SBATCH --qos=standard

module load other-software
module load crystal

# Change this to the name of your input file
cp tio2.d12 INPUT

srun --hint=nomultithread --distribution=block:block MPPcrystal

Known Issues

Out-of-memory errors

Long-running jobs may encounter unexpected errors of the form

slurmstepd: error: Detected 1 oom-kill event(s) in step 411502.0 cgroup.

These are related to a memory leak in the underlying libfabric communication layer, which will be fixed in a future release. In the meantime, it should be possible to work around the problem by adding

export FI_MR_CACHE_MAX_COUNT=0 

to the SLURM submission script.