Program package MP-ZAVA for parallel quantum-chemical computing in the spd-basis

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

Abstrakty

EN

A parallel realization of the NDDO-WF technique for semi-empirical quantum-chemical calculations on large molecular systems in the spd-basis is described. The technological aspects of designing scalable parallel calculations on super computers (by using MPI library) are discussed. The scaling of individual algorithms and entire package was carried out for two model systems with a number of atomic orbitals of 894 and 2014, respectively. The speedup was determined in computer experiments with the RM600 E60 and Cluster Intel PIII multi-processor systems. The effect of communication rate on the package performance is discussed.

Słowa kluczowe

EN

quantum chemistry; parallel codes; semiempirical approach; spd-basis

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2001
• Tom: Vol. 5, No 3
• Strony: 271--300
• Opis fizyczny: Bibliogr. 68 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

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

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