NANOPACK: parallel codes for semiempirical quantum-chemical calculations of large systems in the sp- and spd-basis

• Autorzy: Berzigiyarov P. K. , Zayets V. A. , Ginzburg I. Ya. , Razumov V. F. , Sheka E. F.
• Języki publikacji: EN

Abstrakty

EN

A parallel implementation of the conventionally used NDDO (MNDO, AM1, PM3, CLUSTER-Z1) and modified NDDO-WF (CLUSTER-Z2) techniques for semiempirical quantum-chemical calculations on large molecular systems in the sp- and spd-basis, respectively, is described. The atom-pair distribution of data over processors forms the basis of the parallelization. The technological aspects of designing scalable parallel calculations on supercomputers (by using ScaLAPACK and MPI libraries) are discussed. The scaling of individual algorithms and entire package was carried out for model systems with 894, 1920, and 2014 atomic orbitals. The package speedup provided by different multi-processor systems involving a cluster of the Intel PIII processors, Alpha-21264-processor-built machine MBC-1000M, and CRAY-T3E, is analyzed. The effect of computer characteristics on the package performance is discussed.

Słowa kluczowe

EN

quantum chemistry; NANOPACK parallel codes; semiempirical NDDO and NDDO-WF approaches; sp- and spd-basis

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2002
• Tom: Vol. 6, No 2
• Strony: 233--251
• Opis fizyczny: Bibliogr. 31 poz., rys., tab.

Twórcy

autor

Berzigiyarov P. K.

• Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow 142432, Russia

autor

Zayets V. A.

• Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow 142432, Russia

autor

Ginzburg I. Ya.

• Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow 142432, Russia

autor

Razumov V. F.

• Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow 142432, Russia

autor

Sheka E. F.

• Russian University of Peoples' Friendship, Miklukho-Maklaya 6, Moscow 117302, Russia

Bibliografia

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