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
Using CRYSTAL on ARCHER2
CRYSTAL is only available to users who have a valid CRYSTAL license. You request access through SAFE:
Please have your license details to hand.
Running parallel CRYSTAL jobs
Important
CRYSTAL is not yet available on the full ARCHER2 system. We are working with the CRYSTAL developers to get the software deployed as soon as possible.
The following script will run a CRYSTAL job on the ARCHER2 4-cabinet 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
#SBATCH --export=none
module load epcc-job-env
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.
export FI_MR_CACHE_MAX_COUNT=0