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.
CRYSTAL is not part of the officially supported software on ARCHER2. While the ARCHER2 service desk is able to provide support for basic use of this software (e.g. access to software, writing job submission scripts) it does not generally provide detailed technical support for the software and you may be directed to seek support from other places if the service desk cannot answer the questions.
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
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
Long-running jobs may encounter unexpected errors of the form
slurmstepd: error: Detected 1 oom-kill event(s) in step 411502.0 cgroup.