heatherkellyucl

@apoletayev There is a GNU and an Intel LAMMPS GPU version - type `module load beta-modules` and then `module avail lammps` to see them. ``` lammps/29sep21up2/gpu/gnu-10.2.0 lammps/29sep21up2/gpu/intel-2020 ``` (We'd be...

CUDA, see https://www.rc.ucl.ac.uk/docs/Supplementary/Young_GPU_Nodes/#cuda-versions. CUDA 11.2 matches the driver version at the moment. In this repo, look at https://github.com/search?q=repo%3AUCL-RITS%2Frcps-buildscripts%20lammps&type=code when logged in to GitHub to see all the buildscripts for the...

If you meant Compute Capability, we usually set that as 80 for the A100s.

Apptainer is able to run Docker containers without converting them first, unlike earlier versions of Singularity so updating is a benefit. This change requires an update to the system image...

Jira: https://ucldata.atlassian.net/browse/ARI-376

Not yet, we've been doing some testing and planning. There'll be an email to the mailing lists soonish with dates once those are confirmed. (There are other outages to schedule...

Note: the code for RC2 is no longer available and this can't be installed. Altering the buildscript and then the modulefile for 6.0.1 and making sure is installed everywhere.

Done on all four clusters.

Have submitted a job testing snow on Kathleen since it doesn't say above if that works or not.

Andy Turner created an Ubuntu 20.04 Dockerfile for an ARCHER2 install of this: requirements.txt: ``` # glotzer tools freud-analysis==2.7.0 gsd==2.5.1 garnett==0.7.1 pythia-learn==0.3.0 rowan==1.3.0.post1 coxeter==0.6.1 plato-draw==1.12.0 signac==1.7.0 signac-flow==0.17.0 # commonly used...