+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10



Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10



Journal of Computational Chemistry 35(28): 2056-2069



Use of the modern parallel programming language X10 for computing long-range Coulomb and exchange interactions is presented. By using X10, a partitioned global address space language with support for task parallelism and the explicit representation of data locality, the resolution of the Ewald operator can be parallelized in a straightforward manner including use of both intranode and internode parallelism. We evaluate four different schemes for dynamic load balancing of integral calculation using X10's work stealing runtime, and report performance results for long-range HF energy calculation of large molecule/high quality basis running on up to 1024 cores of a high performance cluster machine.

Please choose payment method:






(PDF emailed within 0-6 h: $19.90)

Accession: 055523215

Download citation: RISBibTeXText

PMID: 25209872

DOI: 10.1002/jcc.23720


Related references

Resolutions of the Coulomb Operator: VII. Evaluation of Long-Range Coulomb and Exchange Matrices. Journal of Chemical Theory and Computation 9(2): 863-867, 2013

Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator. Journal of Chemical Theory and Computation 7(8): 2353-2357, 2011

Resolutions of the Coulomb operator. Journal of Chemical Physics 128(20): 201104, 2008

Resolutions of the Coulomb operator. VI. Computation of auxiliary integrals. Journal of Chemical Physics 136(10): 104102, 2012

Resolutions of the Coulomb Operator: IV. The Spherical Bessel Quasi-Resolution. Journal of Chemical Theory and Computation 7(4): 830-833, 2011

Resolutions of the Coulomb operator. Part III. Reduced-rank Schrödinger equations. Physical Chemistry Chemical Physics 11(40): 9176-9181, 2009

Genetic Parallel Programming: design and implementation. Evolutionary Computation 14(2): 129-156, 2006

Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation. Journal of Chemical Theory and Computation 4(10): 1585-1592, 2008

A multithreaded parallel implementation of a dynamic programming algorithm for sequence comparison. Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing 2001: 311-322, 2001

Molecular dynamics simulation on a network of workstations using a machine-independent parallel programming language. Computers and Biomedical Research An International Journal 25(2): 168-180, 1992

Implementation of a user friendly rumen simulation model through mixed language programming. Journal of Dairy Science 86(Suppl. 1): 223, 2003

Response programming hierarchy a word of caution when parallel programming of output parameters is indicated. Human Movement Science 6(2): 201-204, 1987

Lack of correlation between factor VIII related antigen multimeric analysis pattern and parallel or non-parallel dose response curves in an ELISA factor VIII related antigen assay. Journal of Clinical Pathology 37(2): 194-199, 1984

Programming language for programming an 8-channel FESE stimulator. Biomedizinische Technik. Biomedical Engineering 35(Suppl. 2): 82-83, 1990

Parallel Kinetic Resolutions. Angewandte Chemie 39(5): 885-888, 2000