A new massively parallel version of CRYSTAL for large systems on high performance computing architectures

Journal of Computational Chemistry

Volumn 33, Issue 28, 2012, Pages 2276-2284

  Orlando, Roberto ^a   Delle Piane, Massimo ^a   Bush, Ian J ^b   Ugliengo, Piero ^a   Ferrabone, Matteo ^a   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b Numerical Algorithms Group   (United Kingdom)

Author keywords

B3LYP; CRYSTAL; DFT; HPC; massive parallel; MCM 41

Indexed keywords

CALCULATIONS; CRYSTALS; MEMORY ARCHITECTURE; QUANTUM CHEMISTRY;

B3LYP; COMPUTATIONAL SOFTWARE; HIGH PERFORMANCE COMPUTING; HIGH PERFORMANCE COMPUTING (HPC); LOW-SYMMETRY SYSTEMS; MASSIVE PARALLEL; PARALLEL EFFICIENCY; PERFORMANCE ANALYSIS;

PARALLEL ARCHITECTURES;

EID: 84866739530     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23072     Document Type: Article

References (47)

1. IBM Blue Gene Team, IBM J. Res. Dev. 2008, 52, 199.
2. R. S. Saksena, B. Boghosian, L. Fazendeiro, O. A. Kenway, S. Manos, M. D. Mazzeo, S. K. Sadiq, J. L. Suter, D. Wright, P. V. Coveney, Philos. Trans. Roy. Soc. A 2009, 367, 2557.
3. P. T. Cummings, Fluid Phase Equilib. 1998, 144, 331.
4. A. Grama, A. Gupta, G. Karypis, V. Kumar, Introduction to Parallel Computing, 2nd ed.; Addison Wesley: Boston, (United States), 2003.
5. S. M. Woodley, C. R. A. Catlow, Proc. Roy. Soc. A: Math. Phys. Eng. Sci. 2011, 467, 1880.
6. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, P. D'Arco, M. Llunell, CRYSTAL09, User's Manual: Torino, Italy 2009.
7. R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. R. Saunders, C. M. Zicovich-Wilson, Z. Kristallogr. 2005, 220, 571.
8. R. Dovesi, B. Civalleri, R. Orlando, C. Roetti, V. R. Saunders, Rev. Comp. Chem. 2005, 21, 1.
9. I. J. Bush, S. Tomic, B. G. Searle, G. Mallia, C. L. Bailey, B. Montanari, L. Bernasconi, J. M. Carr, N. M. Harrison, Proc. R. Soc. A: Math. Phys. Eng. Sci. 2011, 467, 2112.
10. P. Ugliengo, M. Sodupe, F. Musso, I. J. Bush, R. Orlando, R. Dovesi, Adv. Mater. 2008, 20, 4579.
11. M. Vallet-Regi, A. Ramila, R. P. del Real, J. Perez-Pariente, Chem. Math. 2001, 13, 308.
12. M. Vallet-Regi, F. Balas, D. Arcos, Angew. Chem. Int. Ed. 2007, 46, 7548.
13. B. A. De Moor, M.-F. Reyniers, M. Sierka, J. Sauer, G. B. Marin, J. Phys. Chem. C 2008, 112, 11796.
14. A. Schmidt, M. Teeter, E. Weckert, V. S. Lamzin, Acta Crystallogr. F: Struct. Biol. Cryst. Commun. 2011, 67, 424.
15. J. J. P. Stewart, J. Mol. Model. 2009, 15, 765.
16. M. D. Towler, A. Zupan, M. Causà, Comput. Phys. Commun. 1996, 98, 181.
17. L. E. McMurchie, E. R. Davidson, J. Comput. Phys. 1978, 68, 4839.
18. C. Pisani, R. Dovesi, C. Roetti, Hartree-Fock Ab initio Treatment of Crystalline Systems; Springer-Verlag: Berlin, Germany 1988.
19. R. Dovesi, C. Pisani, C. Roetti, V. R. Saunders, Phys. Rev. B 1983, 28, 5781.
20. V. R. Saunders, C. F. Fava, R. Dovesi, C. Roetti, Comput. Phys. Commun. 1994, 84, 156.
21. V. R. Saunders, C. F. Fava, R. Dovesi, L. Salasco, C. Roetti, Mol. Phys. 1992, 77, 629.
22. M. F. Guest, I. J. Bush, H. J. J. Van Dam, P. Sherwood, J. M. H. Thomas, J. H. Van Lenthe, R. W. A. Havenith, J. Kendrick, Mol. Phys. 2005, 103, 719.
23. J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, D. Sanchez-Portal, J. Phys. Condens. Mater. 2002, 14, 2745.
24. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, GAUSSIAN09, 2009.
25. H. J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, MOLPRO, 2006.
26. R. Ditchfield, W. J. Hehre, J. A. Pople, J. Chem. Phys. 1971, 54, 724.
27. ScaLAPACK: www.netlib.org/scalapack. Accessed on June 17, 2012.
28. F. J. Lingen, Commun. Numer. Methods Eng. 2000, 16, 57.
29. PDSYEVD: http://www.netlib.org/scalapack/double/pdsyevd.f. Accessed on June 17, 2012.
30. PZHEEVD: http://netlib.org/scalapack/complex16/pzheevd.f. Accessed on June 17, 2012.
31. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
32. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
33. S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
34. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11623.
35. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
36. H. J. Monkhorst, J. D. Pack, Phys. Rev. B 1976, 8, 5188.
37. V. R. Saunders, I. H. Hillier, Int. J. Quantum Chem. 1973, 7, 699.
38. IBM SP6 (CINECA): http://www.cineca.it/en/hardware/ibm-sp65376-0. Accessed on June 17, 2012.
39. IBM BGP (CINECA): http://www.cineca.it/en/hardware/bgp4096-0. Accessed on June 17, 2012.
40. CRAY XE6 (HECToR): http://www.hector.ac.uk/service/hardware/phase2b.php. Accessed on June 17, 2012.
41. R. Čiegis, D. Henty, B. KÃ¥gström, J. Žilinskas, A. G. Sunderland,; Springer: New York, 2009, pp 57-66.
42. S. Kindermann, E. Michel, P. Otto, J. Comput. Chem. 1992, 13, 414.
43. G. M. Amdahl, In Proceedings of the April 18-20, 1967, Spring Joint Computer Conference; ACM: Atlantic City, New Jersey, 1967, pp 483-485.
44. J. Paier, R. Hirschl, M. Marsman, G. Kresse, J. Chem. Phys. 2005, 122, 234102.
45. TeraChem: http://www.petachem.com/index.html. Accessed on June 17, 2012.
46. M. Hutchinson, M. Widom, Comput. Phys. Comm. 2012, 183, 1422.
47. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J. Phys. Condens. Matter 2009, 21, 395502.