37 lines
1.5 KiB
Markdown
37 lines
1.5 KiB
Markdown
---
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title: "QMC=Chem"
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date: 2020-07-09T17:50:54+02:00
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draft: false
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---
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Web page: http://qmcchem.ups-tlse.fr
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QMC=Chem is a massively parallel quantum Monte Carlo program, developed using [IRPF90](https://www.lcpq.ups-tlse.fr/codes/irpf90/), [EZFIO](https://www.lcpq.ups-tlse.fr/codes/ezfio/). Parallelism is handled in OCaml, and network communications are performed with the [ØMQ](https://zeromq.org/) library, with the [F77_ZMQ](https://www.lcpq.ups-tlse.fr/codes/f77_zmq/) binding.
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## Features
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- Asynchronous design. Tested with up to 76 800 cores (4 800 nodes)
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- Fault tolerance
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- Very low memory footprint/core
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- Highly Optimized for Intel processors (AVX and AVX2)
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- Can handle ~100 000 Slater determinants
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- Works with Xeon Phi
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## People involved
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- Thomas Applencourt
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- Thomas Bouabça
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- Michel Caffarel
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- Emmanuel Giner
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- Angélique Pagès
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- Benjamin Sánchez Lengeling
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- Anthony Scemama
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## Related Papers
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[QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond](http://link.springer.com/chapter/10.1007%2F978-3-642-38718-0_14)
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A. Scemama, M. Caffarel, E. Oseret and W. Jalby, High Performance Computing for Computational Science - VECPAR 2012, pages 118-127, Springer Berlin Heidelberg, 2013
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[Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond](http://onlinelibrary.wiley.com/doi/10.1002/jcc.23216)
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A. Scemama, M. Caffarel, E. Oseret and W. Jalby, Journal of Computational Chemistry, 34:11(938--951), 2013
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