A massively multicore parallelization of the kohn-sham energy gradients

Journal of Computational Chemistry

Volumn 31, Issue 10, 2010, Pages 2008-2013

  Brown, Philip ^a   Woods, Christopher J ^a   Mcintosh Smith, Simon ^a   Manby, Frederick R ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

Density functional theory; Electronic structure theory; GPU; Gradients; High performance computing; Parallel

Indexed keywords

ACCELERATOR ARCHITECTURES; COMBINED ENERGY; COULOMB PROBLEMS; ELECTRONIC STRUCTURE THEORY; ENERGY GRADIENTS; GPU; GRADIENT CALCULATIONS; HIGH PERFORMANCE COMPUTING; KOHN-SHAM SCHEME; MULTI CORE; ORDER OF MAGNITUDE; PARALLEL IMPLEMENTATIONS; PARALLELIZATIONS; PROCESSOR CORES;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE;

DENSITY FUNCTIONAL THEORY;

EID: 77953418661     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21485     Document Type: Article

References (23)

1. Senn, H. M.; Thiel, W. Curr Opin Chem Biol 2007, 11, 182.
2. Yasuda, K. J Comput Chem 2008, 29, 334.
3. Yasuda, K. J Chem Theory Comput 2008, 4, 1230.
4. Vogt, L.; Olivares-Amaya, R.; Kermes, S.; Shao, Y.; Amador-Bedolla, C.; Aspuru-Guzik, A. J Phys Chem A 2008, 112, 2049.
5. Ufimtsev, I. S.; Martinez, T. J. J Chem Theory Comput 2008, 4, 222.
6. Ufimtsev, I. S.; Martinez, T. J. Comput Sci Eng 2008, 10, 26.
7. Ufimtsev, I. S.; Martinez, T. J. J Chem Theory Comput 2009, 5, 1004.
8. Brown, P.; Woods, C. J.; Mcintosh-Smith, S.; Manby, F. R. J Chem Theory Comput 2008, 4, 1620.
9. Woods, C. J.; Brown, P. S.; Manby, F. R. J Chem Theory Comput 2009, 5, 1776.
10. ClearSpeed CSXL User Guide for 3.1. Available at: http://support. clearspeed.com/documentation/software/release3-10/. Accessed on February 6, 2009.
11. Advance e620 Product Brief. Available at: http://www.clearspeed.com, http://www.clearspeed.com. Accessed on March 11, 2008.
12. Manby, F. R.; Knowles, P. J. Phys Rev Lett 2001, 87, 163001.
13. Manby, F. R.; Knowles, P. J.; Lloyd, A. J Chem Phys 2001, 115, 9144.
14. Polly, R.; Werner, H.-J.; Manby, F. R.; Knowles, P. J. Mol Phys 2004, 102, 2311.
15. Komornicki, A.; Fitzgerald, G. J Chem Phys 1993, 98, 1398.
16. Fournier, R.; Andzelm, J.; Salahub, D. R. J Chem Phys 1989, 90, 6371.
17. Andzelm, J.; Wimmer, E. J Chem Phys 1992, 96, 1280.
18. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J Chem Phys 1993, 98, 5612.
19. Becke, A. D. J Chem Phys 1988, 88, 2547.
20. Baker, J.; Andzelm, J.; Scheiner, A.; Delley, B. J ChemPhys 1994, 101, 8894.
21. Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schuetz, M.; Thiel, S.; Thiel, W; Werner, H.-J. Angew Chem Int Ed 2006, 45, 6856.
22. Birch, L.; Murray, C. W; Hartshorn, M. J.; Tickle, I. J.; Verdonk, M. L. J Comput Aid Mol Des 2002, 16, 855.
23. OpenMP parallel programming language. Available at: http://openmp. org/. Accessed on February 26, 2009.