View source for MPMC

{{Short description|Free simulation software package}}
{{Infobox software
| name                  = Massively Parallel Monte Carlo
| logo                  = File:MPMC logo.png| logo alt              = | logo caption          = MPMC logo
| screenshot            =
| caption               =
| collapsible           =
| author                = Jon Belof (currently at [[Lawrence Livermore National Laboratory]]),<br />MPMC development team, [[University of South Florida]]
| developer             = University of South Florida
| released              = {{Start date and age|2007}}
| latest release version=
| latest release date   = {{Start date and age|2012}}
| latest preview version=
| latest preview date   =
| programming language  = [[C (programming language)|C]], [[C++]]
| operating system      = [[Linux]], [[macOS]], all [[Unix]]
| platform              = [[IA-32]], [[x86-64]], [[NVidia]] [[CUDA]]
| size                  =
| language              = English
| genre                 = [[Monte Carlo method|Monte Carlo]] simulation
| license               = [[GNU General Public License|GPL]] 3
| website               =
}}
'''Massively Parallel Monte Carlo''' ('''MPMC''') is a [[Monte Carlo method]] package primarily designed to simulate liquids, molecular interfaces, and functionalized [[Nanoscopic scale|nanoscale]] materials.  It was developed originally by Jon Belof and is now maintained by a group of researchers in the Department of Chemistry<ref>[http://chemistry.usf.edu/ University of South Florida, Department of Chemistry]</ref> and SMMARTT Materials Research Center<ref>[http://chemistry.usf.edu/smmartt/ University of South Florida, SMMARTT Materials Research Center]</ref> at the [[University of South Florida]].<ref name=mpmcwww>{{cite web |url= https://github.com/mpmccode/mpmc |title= MPMC |publisher= GitHub |date= 9 April 2015 |accessdate= 9 April 2015}}</ref>  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<ref name=mpmccuda>{{cite journal |author1=Brant Tudor |author2=Brian Space |title= Solving the Many-Body Polarization Problem on GPUs: Application to MOFs |journal= Journal of Computational Science Education |year= 2013 |volume= 4 |issue= 1 |pages= 30–34 |doi=10.22369/issn.2153-4136/4/1/5|doi-access= free }}</ref>).  Since 2012, MPMC has been released as an [[open-source software]] project under the [[GNU General Public License]] (GPL) version 3, and the [https://github.com/mpmccode/mpmc repository] is hosted on [[GitHub]].
==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.<ref name=h2jacs>{{cite journal |author= Belof, Jonathan L., Abraham C. Stern, Mohamed Eddaoudi and Brian Space |title= On the mechanism of hydrogen storage in a metal-organic framework material |journal= Journal of the American Chemical Society |year= 2007 |volume= 129 |issue= 49 |pages= 15202–15210 |doi= 10.1021/ja0737164 |pmid=17999501}}</ref>  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,<ref name=mpmcmb>{{cite journal |author1=Keith McLaughlin |author2=Christian R. Cioce |author3=Tony Pham |author4=Jonathan L. Belof |author5=Brian Space |title= Efficient calculation of many-body induced electrostatics in molecular systems |journal= The Journal of Chemical Physics |year= 2013 |volume= 139 |issue=18 |pages= 184112 |doi= 10.1063/1.4829144|pmid=24320259 |bibcode=2013JChPh.139r4112M }}</ref> coupled-dipole van der Waals,<ref name=mpmcvdw>{{cite journal |author1=Keith McLaughlin |author2=Christian R. Cioce |author3=Jonathan L. Belof |author4=Brian Space |title= A Molecular H2 Potential for Heterogeneous Simulations including Polarization and Many-Body van der Waals Interactions |journal= Journal of Chemical Physics |year= 2012 |volume= 136 |issue=19 |pages= 194302 |doi= 10.1063/1.4717705|pmid=22612090 |bibcode=2012JChPh.136s4302M }}</ref> quantum rotational statistics,<ref name=qmrot>{{cite journal |author1=Tony Pham |author2=Katherine A. Forrest |author3=Adam Hogan |author4=Keith McLaughlin |author5=Jonathan L. Belof |author6=Juergen Eckert |author7=Brian Space |title= Simulations of Hydrogen Sorption in rht-MOF-1: Identifying the Binding Sites Through Explicit Polarization and Quantum Rotation Calculations |journal= Journal of Materials Chemistry A |year= 2014 |volume= 2 |issue=7 |pages= 2088–2100 |doi= 10.1039/C3TA14591C}}</ref> semi-classical quantum effects, advanced [[importance sampling]] methods relevant to fluids, and numerous tools for the development of intermolecular potentials.<ref name=belofh2potential>{{cite journal |author1=Jonathan L. Belof |author2=Abraham C. Stern |author3=Brian Space |name-list-style=amp |title= An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation |journal= Journal of Chemical Theory and Computation |year= 2008 |volume= 4 |issue= 8 |pages= 1332–1337 |doi= 10.1021/ct800155q|pmid=26631708 }}</ref><ref name=mclaughlinh2potential>{{cite journal |author1=Keith McLaughlin |author2=Christian R. Cioce |author3=Jonathan L. Belof |author4=Brian Space |name-list-style=amp |title= A molecular H2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions |journal= The Journal of Chemical Physics |year= 2012 |volume= 136 |issue=19 |pages= 194302 |doi= 10.1063/1.4717705|pmid=22612090 |bibcode=2012JChPh.136s4302M }}</ref><ref name=ciocen2potential>{{cite journal |author1=Christian R. Cioce |author2=Keith McLaughlin |author3=Jonathan L. Belof |author4=Brian Space |name-list-style=amp |title= A Polarizable and Transferable PHAST N2 Potential for Use in Materials Simulation |journal= Journal of Chemical Theory and Computation |year= 2013 |volume= 9 |issue= 12 |pages= 5550–5557 |doi= 10.1021/ct400526a |pmid= 26592288}}</ref><ref name=mullenco2potential>{{cite journal |author1=Ashley L. Mullen |author2=Tony Pham |author3=Katherine A. Forrest |author4=Christian R. Cioce |author5=Keith McLaughlin |author6=Brian Space |name-list-style=amp |title= A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation |journal= Journal of Chemical Theory and Computation |year= 2013 |volume= 9 |issue= 12 |pages= 5421–5429 |doi= 10.1021/ct400549q|pmid=26592280 }}</ref> 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).<ref>[https://www.xsede.org/ XSEDE]</ref><ref>https://www.xsede.org/documents/10157/169907/X13_highlights.pdf {{Bare URL PDF|date=March 2022}}</ref>
==Applications==
MPMC has been applied to the scientific challenges of discovering nanomaterials for clean energy applications,<ref name= mpmch2pred>{{cite journal |author= Jonathan L. Belof, Abraham C. Stern and Brian Space |title= A Predictive Model of Hydrogen Sorption for Metal−Organic Materials |journal= The Journal of Physical Chemistry C |year= 2009 |volume= 113 |issue= 21 |pages= 9316–9320 |doi= 10.1021/jp901988e}}</ref> capturing and sequestering carbon dioxide,<ref name=mpmcco2>{{cite journal |author1=Tony Pham |author2=Katherine A. Forrest |author3=Keith McLaughlin |author4=Brant Tudor |author5=Patrick Nugent |author6=Adam Hogan |author7=Ashley Mullen |author8=Christian R. Cioce |author9=Michael J. Zaworotko |author10=Brian Space |title= Theoretical Investigations of CO2 and H2 Sorption in an Interpenetrated Square-Pillared Metal–Organic Material |journal= The Journal of Physical Chemistry C |year= 2013 |volume= 117 |issue= 19 |pages= 9970–9982 |doi= 10.1021/jp402764s}}</ref> designing tailored organometallic materials for chemical weapons detection,<ref name= dimp>{{cite journal |author1=William A. Maza |author2=Carissa M. Vetromile |author3=Chungsik Kim |author4=Xue Xu |author5=X. Peter Zhang |author6=Randy W. Larsen |name-list-style=amp |title= Spectroscopic Investigation of the Noncovalent Association of the Nerve Agent Simulant Diisopropyl Methylphosphonate (DIMP) with Zinc(II) Porphyrins |journal= Journal of Physical Chemistry A |year= 2013 |volume= 117 |issue= 44 |pages= 11308–11315 |doi=10.1021/jp405976h|pmid=24093669 |bibcode=2013JPCA..11711308M }}</ref> and quantum effects in cryogenic hydrogen for spacecraft propulsion.<ref name=nasareport>{{cite report |author1=David L. Block |author2=Ali T-Raissi |name-list-style=amp |date= February 2009 |title= NASA Report: Hydrogen Research at Florida Universities |url= https://ntrs.nasa.gov/archive/nasa/casi.ntrs.nasa.gov/20090021319.pdf |publisher= NASA |docket= NASA/CR2009-215441 }}</ref>  Also simulated and published have been the solid, liquid, supercritical, and gaseous states of matter of [[nitrogen]] (N<sub>2</sub>)<ref name="ciocen2potential"/> and [[carbon dioxide]] (CO<sub>2</sub>).<ref name="mullenco2potential"/>
==See also==
{{Portal|Free and open-source software}}
{{Columns-list|colwidth=30em|
* [[Statistical physics]]
* [[Monte Carlo method in statistical physics]]
* [[Metropolis–Hastings algorithm]]
* [[Simulated annealing]]
* [[Direct simulation Monte Carlo]]
* [[Dynamic Monte Carlo method]]
* [[Kinetic Monte Carlo]]
* [[List of software for Monte Carlo molecular modeling]]
* [[Comparison of software for molecular mechanics modeling]]
}}
==References==
{{Reflist}}
==External links==
* {{Official website|github.com/mpmccode}}
[[Category:Monte Carlo particle physics software]]
[[Category:Science software for Linux]]
[[Category:Computational physics]]
[[Category:Monte Carlo methods]]
[[Category:Theoretical chemistry]]
[[Category:Stochastic models]]
[[Category:Molecular modelling]]
[[Category:Free software programmed in C]]