MPMC

Massively Parallel Monte Carlo (MPMC) is a Monte Carlo method package primarily designed to simulate liquids, molecular interfaces, and functionalized nanoscale materials. It was developed originally by Jon Belof and is now maintained by a group of researchers in the Department of Chemistry[1] and SMMARTT Materials Research Center[2] at the University of South Florida.[3] MPMC has been applied to the scientific research challenges of nanomaterials for clean energy, carbon sequestration, and molecular detection. Developed to run efficiently on the most powerful supercomputing platforms, MPMC can scale to extremely large numbers of CPUs or GPUs (with support provided for NVidia's CUDA architecture[4]). Since 2012, MPMC has been released as an open-source software project under the GNU General Public License (GPL) version 3, and the repository is hosted on GitHub.

Massively Parallel Monte Carlo
MPMC logo
Original author(s)Jon Belof (currently at Lawrence Livermore National Laboratory),
MPMC development team, University of South Florida
Developer(s)University of South Florida
Initial release2007 (2007)
Repository
Written inC, C++
Operating systemLinux, macOS, all Unix
PlatformIA-32, x86-64, NVidia CUDA
Available inEnglish
TypeMonte Carlo simulation
LicenseGPL 3
Websitegithub.com/mpmccode

History

MPMC was originally written by Jon Belof (then at the University of South Florida) in 2007 for applications toward the development of nanomaterials for hydrogen storage.[5] Since then MPMC has been released as an open source project and been extended to include a number of simulation methods relevant to statistical physics. The code is now further maintained by a group of researchers (Christian Cioce, Keith McLaughlin, Brant Tudor, Adam Hogan and Brian Space) in the Department of Chemistry and SMMARTT Materials Research Center at the University of South Florida.

Features

MPMC is optimized for the study of nanoscale interfaces. MPMC supports simulation of Coulomb and Lennard-Jones systems, many-body polarization,[6] coupled-dipole van der Waals,[7] quantum rotational statistics,[8] semi-classical quantum effects, advanced importance sampling methods relevant to fluids, and numerous tools for the development of intermolecular potentials.[9][10][11][12] The code is designed to efficiently run on high-performance computing resources, including the network of some of the most powerful supercomputers in the world made available through the National Science Foundation supported project Extreme Science and Engineering Discovery Environment (XSEDE).[13][14]

Applications

MPMC has been applied to the scientific challenges of discovering nanomaterials for clean energy applications,[15] capturing and sequestering carbon dioxide,[16] designing tailored organometallic materials for chemical weapons detection,[17] and quantum effects in cryogenic hydrogen for spacecraft propulsion.[18] Also simulated and published have been the solid, liquid, supercritical, and gaseous states of matter of nitrogen (N2)[11] and carbon dioxide (CO2).[12]

See also

References
  1. University of South Florida, Department of Chemistry
  2. University of South Florida, SMMARTT Materials Research Center
  3. "MPMC". GitHub. 9 April 2015. Retrieved 9 April 2015.
  4. Brant Tudor; Brian Space (2013). "Solving the Many-Body Polarization Problem on GPUs: Application to MOFs". Journal of Computational Science Education. 4 (1): 30–34. doi:10.22369/issn.2153-4136/4/1/5.
  5. Belof, Jonathan L., Abraham C. Stern, Mohamed Eddaoudi and Brian Space (2007). "On the mechanism of hydrogen storage in a metal-organic framework material". Journal of the American Chemical Society. 129 (49): 15202–15210. doi:10.1021/ja0737164. PMID 17999501.CS1 maint: multiple names: authors list (link)
  6. Keith McLaughlin; Christian R. Cioce; Tony Pham; Jonathan L. Belof; Brian Space (2013). "Efficient calculation of many-body induced electrostatics in molecular systems". The Journal of Chemical Physics. 139: 184112. Bibcode:2013JChPh.139r4112M. doi:10.1063/1.4829144.
  7. Keith McLaughlin; Christian R. Cioce; Jonathan L. Belof; Brian Space (2012). "A Molecular H2 Potential for Heterogeneous Simulations including Polarization and Many-Body van der Waals Interactions". Journal of Chemical Physics. 136: 194302. Bibcode:2012JChPh.136s4302M. doi:10.1063/1.4717705.
  8. Tony Pham; Katherine A. Forrest; Adam Hogan; Keith McLaughlin; Jonathan L. Belof; Juergen Eckert; Brian Space (2014). "Simulations of Hydrogen Sorption in rht-MOF-1: Identifying the Binding Sites Through Explicit Polarization and Quantum Rotation Calculations". Journal of Materials Chemistry A. 2: 2088–2100. doi:10.1039/C3TA14591C.
  9. Jonathan L. Belof; Abraham C. Stern & Brian Space (2008). "An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation". Journal of Chemical Theory and Computation. 4 (8): 1332–1337. doi:10.1021/ct800155q.
  10. Keith McLaughlin; Christian R. Cioce; Jonathan L. Belof & Brian Space (2012). "A molecular H2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions". The Journal of Chemical Physics. 136: 194302. Bibcode:2012JChPh.136s4302M. doi:10.1063/1.4717705.
  11. Christian R. Cioce; Keith McLaughlin; Jonathan L. Belof & Brian Space (2013). "A Polarizable and Transferable PHAST N2 Potential for Use in Materials Simulation". Journal of Chemical Theory and Computation. 9 (12): 5550–5557. doi:10.1021/ct400526a. PMID 26592288.
  12. Ashley L. Mullen; Tony Pham; Katherine A. Forrest; Christian R. Cioce; Keith McLaughlin & Brian Space (2013). "A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation". Journal of Chemical Theory and Computation. 9 (12): 5421–5429. doi:10.1021/ct400549q.
  13. XSEDE
  14. https://www.xsede.org/documents/10157/169907/X13_highlights.pdf
  15. Jonathan L. Belof, Abraham C. Stern and Brian Space (2009). "A Predictive Model of Hydrogen Sorption for Metal−Organic Materials". The Journal of Physical Chemistry C. 113 (21): 9316–9320. doi:10.1021/jp901988e.
  16. Tony Pham; Katherine A. Forrest; Keith McLaughlin; Brant Tudor; Patrick Nugent; Adam Hogan; Ashley Mullen; Christian R. Cioce; Michael J. Zaworotko; Brian Space (2013). "Theoretical Investigations of CO2 and H2 Sorption in an Interpenetrated Square-Pillared Metal–Organic Material". The Journal of Physical Chemistry C. 117 (19): 9970–9982. doi:10.1021/jp402764s.
  17. William A. Maza; Carissa M. Vetromile; Chungsik Kim; Xue Xu; X. Peter Zhang & Randy W. Larsen (2013). "Spectroscopic Investigation of the Noncovalent Association of the Nerve Agent Simulant Diisopropyl Methylphosphonate (DIMP) with Zinc(II) Porphyrins". Journal of Physical Chemistry A. 117 (44): 11308–11315. Bibcode:2013JPCA..11711308M. doi:10.1021/jp405976h.
  18. David L. Block & Ali T-Raissi (February 2009). NASA Report: Hydrogen Research at Florida Universities (PDF) (Report). NASA. NASA/CR2009-215441.
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