VeloxChem: Quantum Chemistry from Laptop to HPC
Patrick Norman, Department of Theoretical Chemistry and Biology, KTH
On the 6th and 7th of May 2021, PDC, together with the EuroCC National Competence Centre Sweden (ENCCS), offered a training event on the VeloxChem program ( veloxchem.org ). Guided by a team of program developers, some 40 trainees (from master’s degree students to professors) participated in the event and learned how to use the VeloxChem program package to do the following.
- Perform quantum chemical simulations of ground- and excited-state properties of large systems
- Leverage the aggregate resources of modern high-performance computing (HPC) clusters to efficiently tackle large molecular systems
- Use the Python application programming interface (API) to prototype new methods
- Design interactive computational teaching materials in Python
The workshop took place via Zoom and included topical presentations by the mentors, as well as breakout sessions where participants completed semi-prepared Jupyter notebooks on Binder and submitted multi-node jobs on supercomputers; an allocation on Beskow was made available for this purpose. A special acknowledgement goes to Xin Li from PDC and Roberto Di Remigio from ENCCS for preparing and organizing this event, which was very well received by the participants as evidenced by the feedback in the subsequent survey. All the material developed for the workshop is freely available via the ENCCS home page ( enccs.github.io/veloxchem-workshop ), so it can continue to be explored, utilised, and learned from. Anyone interested in using VeloxChem for research or educational purposes is welcome to browse the material!
More information about the VeloxChem project can be found in the cover article of the PDC Newsletter No. 2, 2019 ( www.pdc.kth.se/publications/pdc-newsletter-articles/2019-no-2/veloxchem-1.945304 ), where the dual aspects of the project goals – namely being science- and education-enabling – are clearly seen to be in focus. In terms of the former aspect, the team of developers are presently hard at work to make VeloxChem ready for use on the new Dardel system at PDC, first on phase one and later also on phase two of the system. Once this point is reached, we will offer a new VeloxChem training event to give a taste of the range of opportunities for quantum molecular modelling that will be available utilising the combination of VeloxChem and Dardel.
