MADNESS
{{Short description|High-level software environment}}
{{Infobox software
| name = MADNESS
| author = George Fann, Robert J. Harrison
| developer = Oak Ridge National Laboratory, Stony Brook University, Virginia Tech, Argonne National Laboratory
| released = Forthcoming
| genre = Scientific simulation software
| license = GNU GPL v2
| latest release version = {{wikidata|property|reference|P348}}
| latest release date = {{start date and age|{{wikidata|qualifier|P348|P577}}}}
| website = {{URL|https://github.com/m-a-d-n-e-s-s/madness}}
}}
MADNESS (Multiresolution Adaptive Numerical Environment for Scientific Simulation)
is a high-level software environment for the solution of integral and differential equations in many dimensions using adaptive and fast harmonic analysis methods with guaranteed precision based on multiresolution analysis
and separated representations
There are three main components to MADNESS. At the lowest level is a petascale parallel programming environment
that aims to increases programmer productivity and code performance/scalability while maintaining backward compatibility with current programming tools such as the message-passing interface and Global Arrays. The numerical capabilities built upon the parallel tools provide a high-level environment for composing and solving numerical problems in many (1-6+) dimensions. Finally, built upon the numerical tools are new applications with initial focus upon chemistry,{{cite journal|last1=Fosso-Tande|first1=Jacob|last2=Harrison|first2=Robert
|title= Implicit solvation models in a multiresolution multiwavelet basis
|journal=Chemical Physics Letters|volume=561–562|pages=179–184|year=2013
|doi=10.1016/j.cplett.2013.01.065|bibcode=2013CPL...561..179F}}
{{cite journal|last1=Fosso-Tande|first1=Jacob|last2=Harrison|first2=Robert
|title= Confinement effects of solvation on a molecule physisorbed on a polarizable continuum particle
|journal=Computational and Theoretical Chemistry|volume=1017|pages=22–30|year=2013
|doi=10.1016/j.comptc.2013.05.006}}
, atomic and molecular physics,{{cite journal|last1=Vence|first1=Nicholas|last2=Harrison|first2=Robert|last3=Krstic|first3=Predrag
|title= Attosecond electron dynamics: A multiresolution approach
|journal=Physical Review A|volume=85|issue=3|page=0303403|year=2012
|doi=10.1103/PhysRevA.85.033403|bibcode=2012PhRvA..85c3403V|doi-access=free}}
material science, and nuclear structure. It is open-source, has an object-oriented design, and is designed to be a parallel processing program for computers with up to millions of cores running already on the Cray XT5 at Oak Ridge National Laboratory and the IBM Blue Gene at Argonne National Laboratory. The small matrix multiplication (relative to large, BLAS-optimized matrices) is the primary computational kernel in MADNESS; thus, an efficient implement on modern CPUs is an ongoing research effort.
Adapting the irregular computation in MADNESS to heterogeneous platforms is nontrivial due to the size of the kernel, which is too small to be offloaded via compiler directives (e.g. OpenACC), but has been demonstrated for CPU–GPU systems
Intel has publicly stated that MADNESS is one of the codes running on the Intel MIC architecture
{{cite web
|url=http://software.intel.com/en-us/blogs/2011/11/17/mic-architecture-support-by-software-tools-sc11-wrap-up
|title= Intel Xeon Phi coprocessor support by software tools
|author=James Reinders
|date=20 September 2012}}
{{cite web
|url=https://www.theregister.co.uk/2011/11/16/intel_mic_xeon_e5_performance/
|title= Hot Intel teraflops MIC coprocessor action in a hotel
|author=Timothy Prickett Morgan
|website= The Register
|date=16 November 2011}}
but no performance data has been published yet.
MADNESS' chemistry capability includes Hartree–Fock and density functional theory in chemistry
and time-dependent density functional theory with asymptotically corrected potentials
as well as nuclear density functional theory{{cite web |url=http://www.unedf.org/ |title=UNEDF SciDAC Collaboration Universal Nuclear Energy Density Functional |access-date=2012-11-19 |archive-url=https://web.archive.org/web/20130403054104/http://unedf.org/ |archive-date=2013-04-03 |url-status=dead }}
and
Hartree–Fock–Bogoliubov theory.
{{cite journal |first1=J.C.|last1=Pei|first2=G.I.|last2=Fann|first3=R.J.|last3=Harrison|first4=W.|last4=Nazarewicz|first5=J.|last5=Hill|first6=D.|last6=Galindo|first7=J.|last7=Jia |arxiv=1204.5254 |title=Coordinate-Space Hartree-Fock-Bogoliubov Solvers for Superfluid Fermi Systems in Large Boxes|year=2012 |doi=10.1088/1742-6596/402/1/012035 |volume=402 |issue=1|journal=Journal of Physics: Conference Series |page=012035|bibcode=2012JPhCS.402a2035P|s2cid=119215739}}{{cite journal
|last1=Pei|first1=J. C.|last2=Stoitsov|first2=M. V.|last3=Fann|first3=G. I.
|last4=Nazarewicz|first4=W.|last5=Schunck|first5=N.|last6=Xu|first6=F. R.
|title = Deformed coordinate-space Hartree-Fock-Bogoliubov approach to weakly bound nuclei and large deformations
|journal = Physical Review C
|volume = 78
|issue = 6
|date=December 2008
|pages = 064306–064317
|doi = 10.1103/PhysRevC.78.064306
|arxiv=0807.3036|bibcode=2008PhRvC..78f4306P|s2cid=119281109}}
MADNESS and BigDFT are the two most widely known codes that perform DFT and TDDFT using wavelets
Many-body wavefunctions requiring six-dimensional spatial representations are also implemented
The parallel runtime inside of MADNESS has been used to implement a wide variety of features, including graph optimization
From a mathematical perspective, MADNESS emphasizes rigorous numerical precision without loss of computational performance
.{{cite journal|last2 = Fann|first2 = George I.|last1 = Harrison|first1 = Robert J.|title = SPEED and PRECISION in QUANTUM CHEMISTRY|journal = SciDAC Review|volume = 1|issue = 3|pages = 54–65|year = 2007|url = http://www.scidacreview.org/0701/html/chemistry.html|access-date = 2012-11-19|archive-url = https://web.archive.org/web/20120803155207/http://www.scidacreview.org/0701/html/chemistry.html|archive-date = 2012-08-03|url-status = dead}} This is useful not only in quantum chemistry and nuclear physics, but also the modeling of partial differential equations
MADNESS was recognized by the R&D 100 Awards in 2011.{{cite news | url=http://www.rdmag.com/award-winners/2011/08/free-framework-scientific-simulation | title=Free framework for scientific simulation | work=R&D Magazine | date=14 August 2011 | access-date=November 26, 2012}}{{cite web|url=http://www.olcf.ornl.gov/2011/06/29/madness-named-rd-100-winner/ |title=MADNESS Named R&D 100 Winner}} It is an important code to Department of Energy supercomputing sites and is being used by both the leadership computing facilities at Argonne National Laboratory{{cite web|url=https://www.alcf.anl.gov/projects/accurate-numerical-simulations-chemical-phenomena-involved-energy-production-and-storage/ |title=Accurate Numerical Simulations Of Chemical Phenomena Involved in Energy Production and Storage with MADNESS and MPQC}}
and Oak Ridge National Laboratory{{cite web|url=http://www.olcf.ornl.gov/wp-content/uploads/2012/05/CrayTechOct2012Bronson2.pdf |title=Application Readiness at ORNL}} to evaluate the stability and performance of their latest supercomputers. It has users around the world, including the United States and Japan
|url = http://www.jics.tennessee.edu/yukina
|title = Far from home - Japanese graduate student journeys to UT to study computational chemistry
|url-status = dead
|archive-url = https://archive.today/20121215010848/http://www.jics.tennessee.edu/yukina
|archive-date = 2012-12-15
}}
MADNESS has been a workhorse code for computational chemistry in the DOE INCITE program
|url = http://www.hpcwire.com/hpcwire/2011-06-01/chemistry_and_materials_simulations_speed_clean_energy_production_and_storage.html
|title = Chemistry and Materials Simulations Speed Clean Energy Production and Storage
|date = 1 June 2011
|url-status = dead
|archive-url = https://web.archive.org/web/20110806073031/http://www.hpcwire.com/hpcwire/2011-06-01/chemistry_and_materials_simulations_speed_clean_energy_production_and_storage.html
|archive-date = 6 August 2011
}}
at the Oak Ridge Leadership Computing Facility
and is noted as one of the important codes to run on the Cray Cascade architecture.{{cite web
|url=http://www.greencarcongress.com/2012/11/cascade-20121108.html
|title= Cray unveils 100 petaflop XC30 supercomputer
|date= 8 November 2012}}
See also
{{Portal|Free and open-source software}}
References
{{reflist|colwidth=30em}}
External links
- [http://code.google.com/p/m-a-d-n-e-s-s/ MADNESS Homepage] on Google Code
{{Chemistry software}}
Category:Computational chemistry software
Category:Free mathematics software