- Tytuł:
- 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. - Powiązania:
- https://bibliotekanauki.pl/articles/1965900.pdf
- Data publikacji:
- 2001
- Wydawca:
- Politechnika Gdańska
- Tematy:
-
quantum chemistry
parallel codes
semiempirical approach
spd-basis - Opis:
- 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.
- Źródło:
-
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2001, 5, 3; 271-300
1428-6394 - Pojawia się w:
- TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
- Dostawca treści:
- Biblioteka Nauki
Artykuł