VeloxChem: Quantum Chemistry Towards Pre-exascale and Beyond – ENCCS/PDC
Quantum molecular modeling of complex molecular systems is an indispensable and integrated component in advanced material design, as such simulations provide a microscopic insight into the underlying physical processes. ENCCS and PDC will offer training on using the VeloxChem program package. We will highlight its efficient use on modern HPC architectures, such as the Dardel system at PDC and the pre-exascale supercomputer LUMI, 50% of which is available to academic users of the consortium states, including Sweden and Denmark.
ENCCS/PDC VeloxChem Workshop: Quantum Chemistry from Laptop to HPC
Quantum molecular modeling of complex molecular systems is an indispensable and integrated component in advanced material design, as such simulations provide a microscopic insight into the underlying physical processes. ENCCS […]
How We Package VeloxChem with conda-build
We recently achieved two important objectives in our collaboration with VeloxChem: We helped port the code to compile and run natively on Windows, and We uploaded binary packages for Linux, […]
Second VeloxChem Progress Meeting
The new year starts with a progress update on the ergonomics aspects of the work of ENCCS with VeloxChem. In the previous progress meeting, we described the aim of VeloxChem […]
VeloxChem – Successful Preparatory Access Application
Roberto Di Remigio has successfully secured a preparatory access PRACE allocation on the newly installed JUWELS Booster system for ENCCS work on VeloxChem. JUWELS Booster is an upgrade module to the JUWELS Cluster supercomputer and […]
First VeloxChem Progress Meeting
VeloxChem development moves along three main axes: Hardware. Target future and existing HPC infrastructure, making quantum chemistry workloads scale well now and in the foreseeable future. Science. Further the reach […]
VeloxChem
VeloxChem is one of the supported software at ENCCS. Molecules are the fundamental building blocks of nature. Their microscopic properties determine the large-scale behavior of materials. Quantum chemistry deals with […]