Libraries usage
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| - | = mpiBLAST = | + | === mpiBLAST === |
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| + | === GAMESS === | ||
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| + | ''Section contributed by IICT-BAS'' | ||
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| + | In order to explore the capabilities of the free quantum-chemical software Firefly PCGamess, appropriate purely organic molecules were chosen, with the aid, on a later stage the program to be applied to metal-containing systems, like cisplatin analogues. The work done has thus an important methodological significance. Molecular mechanics conformational search for the two species was performed, and the global minimum-energy conformations thus obtained, were further optimized at HF ab initio (3-21G** basis set, Firefly PCGamess) level of theory. In both cases, specific, scorpion-like conformations are realized, with hydrogen bonds involving the guanidino-group and the phenolic hydroxyl. The application was porting to MPI using GAMESS application software on the HPCG cluster at IICT-BAS. A lot of MPI tests were done up to 32 cores to optimize the application. A good parallel efficiency is obtained up to 32 cores on HPCG cluster. Some problems were solved considered different versions of Gamess software application. All tasks using Gamess are compiled on HPCG cluster with licensed Intel MKL (Math Kernel Library) compiler. | ||
Revision as of 14:27, 10 April 2012
mpiBLAST
Section contributed by SZTAKI
GAMESS
Section contributed by IICT-BAS
In order to explore the capabilities of the free quantum-chemical software Firefly PCGamess, appropriate purely organic molecules were chosen, with the aid, on a later stage the program to be applied to metal-containing systems, like cisplatin analogues. The work done has thus an important methodological significance. Molecular mechanics conformational search for the two species was performed, and the global minimum-energy conformations thus obtained, were further optimized at HF ab initio (3-21G** basis set, Firefly PCGamess) level of theory. In both cases, specific, scorpion-like conformations are realized, with hydrogen bonds involving the guanidino-group and the phenolic hydroxyl. The application was porting to MPI using GAMESS application software on the HPCG cluster at IICT-BAS. A lot of MPI tests were done up to 32 cores to optimize the application. A good parallel efficiency is obtained up to 32 cores on HPCG cluster. Some problems were solved considered different versions of Gamess software application. All tasks using Gamess are compiled on HPCG cluster with licensed Intel MKL (Math Kernel Library) compiler.
