From 8be909a2abdc20448bdeb4446f482a5be6526701 Mon Sep 17 00:00:00 2001 From: Andy Turner <a.turner@epcc.ed.ac.uk> Date: Fri, 17 May 2024 17:00:03 +0100 Subject: [PATCH] Adds QChem docs --- docs/research-software/index.md | 1 + docs/research-software/qchem.md | 58 +++++++++++++++++++++++++++++++++ mkdocs.yml | 1 + 3 files changed, 60 insertions(+) create mode 100644 docs/research-software/qchem.md diff --git a/docs/research-software/index.md b/docs/research-software/index.md index 02cfaca10..bf8f51cd8 100644 --- a/docs/research-software/index.md +++ b/docs/research-software/index.md @@ -35,6 +35,7 @@ fully-supported software stack are marked with *): - [ONETEP](onetep.md) - [OpenFOAM](openfoam.md) - [ORCA(*)](orca.md) + - [QChem(*)](qchem.md) - [Quantum Espresso](qe.md) - [VASP](vasp.md) diff --git a/docs/research-software/qchem.md b/docs/research-software/qchem.md new file mode 100644 index 000000000..f43e9a8e9 --- /dev/null +++ b/docs/research-software/qchem.md @@ -0,0 +1,58 @@ +# QChem + +QChem is an ab initio quantum chemistry software package for fast and +accurate simulations of molecular systems, including electronic and +molecular structure, reactivities, properties, and spectra. + +!!! important + QChem 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. + +## Useful Links + +- [QChem home site](https://www.q-chem.com/) +- [QChem documentation](https://manual.q-chem.com/) + +## Using QChem on ARCHER2 + +ARCHER2 has a site licence for QChem. + +## Running parallel QChem jobs + +!!! important + QChem parallelisation is only available on ARCHER2 by using multiple threads + within a single compute node. Multi-process and multi-node parallelisation + will not work on ARCHER2. + +The following script will run QChem using 16 OpenMP threads using the input in +`hf3c.in`. + +```slurm +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --time=1:0:0 +#SBATCH --ntasks-per-node=1 +#SBATCH --cpus-per-task=16 + +# 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 qchem + +export OMP_PLACES=cores +export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK +export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK + +export SLURM_HINT="nomultithread" +export SLURM_DISTRIBUTION="block:block" + +qchem -slurm -nt $OMP_NUM_THREADS hf3c.in hf3c.out +``` + diff --git a/mkdocs.yml b/mkdocs.yml index 814dffcff..69360e392 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -91,6 +91,7 @@ nav: - "ONETEP": research-software/onetep.md - "OpenFOAM": research-software/openfoam.md - "ORCA": research-software/orca.md + - "QChem": research-software/qchem.md - "Quantum Espresso": research-software/qe.md - "VASP": research-software/vasp.md - "Software Libraries":