1.5 KiB
1.5 KiB
Web page: http://qmcchem.ups-tlse.fr
QMC=Chem is a massively parallel quantum Monte Carlo program, developed using IRPF90, EZFIO. Parallelism is handled in OCaml, and network communications are performed with the ØMQ library, with the F77_ZMQ binding.
Features
- Asynchronous design. Tested with up to 76 800 cores (4 800 nodes)
- Fault tolerance
- Very low memory footprint/core
- Highly Optimized for Intel processors (AVX and AVX2)
- Can handle ~100 000 Slater determinants
- Works with Xeon Phi
People involved
- Thomas Applencourt
- Thomas Bouabça
- Michel Caffarel
- Emmanuel Giner
- Angélique Pagès
- Benjamin Sánchez Lengeling
- Anthony Scemama
Related Papers
A. Scemama, M. Caffarel, E. Oseret and W. Jalby, High Performance Computing for Computational Science - VECPAR 2012, pages 118-127, Springer Berlin Heidelberg, 2013
A. Scemama, M. Caffarel, E. Oseret and W. Jalby, Journal of Computational Chemistry, 34:11(938–951), 2013