QMC=Chem

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

QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond

A. Scemama, M. Caffarel, E. Oseret and W. Jalby, High Performance Computing for Computational Science - VECPAR 2012, pages 118-127, Springer Berlin Heidelberg, 2013

Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond

A. Scemama, M. Caffarel, E. Oseret and W. Jalby, Journal of Computational Chemistry, 34:11(938–951), 2013