Macs in Chemistry

Insanely Great Science



Just looking at the Archer application usage over the last month, lots of materials modelling codes, electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

Screenshot 2019-01-23 at 16.10.35

ARCHER is the latest UK National Supercomputing Service. The ARCHER Service started in November 2013 and is presently expected to run till November 2019. ARCHER provides a capability resource to allow researchers to run simulations and calculations that require large numbers of processing cores working in a tightly-coupled, parallel fashion.

Also clear that Fortran still dominates

Screenshot 2019-01-23 at 16.11.19

As I've said many times I'm not a big Fortran user but the Fortran on a Mac page is the most accessed page on the site.


Academic access to CrunchYard HPC


CrunchYard is pleased to announce their academic offering for HPC in the cloud. The academic offering allows anyone with a valid academic e-mail to instantly access the online HPC facility.

Group accounts can be created for your research group, where simulation credits are shared. Credits are valid for 2 months after purchase.

Academic accounts include access to over 300 true CPU cores, and the following simulation software: FEKO CP2K NWCHEM GAMESS GROMACS LAMMPS

Other licensed codes are available on request (such as CPMD, STAR-CCM+ etc.)


OpenCL in scientific computing

I was at the Cresset UGM yesterday and saw an excellent talk by Simon McIntosh-Smith describing their work porting the docking software Bude (that was originally written in a mixture of Fortran and C++) over to OpenCL.

The performance gains were very impressive, what was equally striking was the efficiency gains as measured by electricity usage, it looks like several thousand pounds will be saved for every million compound docking run.

He also showed the portability of OpenCL code, allowing efficient use of both the GPU and CPU.

He has a report on “The GPU Computing Revolution” available online

If you would like to learn more Apple have a
OpenCL section in the Developer library, and Simon’s website is an invaluable resource, and there a couple of recommended books (links to Amazon)



HPC on a Mac

Teraflop-desktop Apple system

Teraflop-desktop Apple system