Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. The SMASH program is written in the Fortran90/95 language with MPI and OpenMP standards for inter- and intra-parallelization, respectively, to achieve high parallel efficiency. It is capable of Hartree-Fock, DFT, and MP2 energy and geometry optimization calculations. Frequently used routines, such as one- and two-electron integral calculations, are modularized to make program developments simple. The computational time and speed-up of the DFT (B3LYP) energy calculation for (C150H30)2 with the cc-pVDZ basis set (4500 basis functions) are 154.2 sec and 50,499 on 98,304 cores of K computer (SPARC64 VIIfx 2.0GHz, 8 cores/node, Tofu interconnect), respectively. The result shows that time-consuming steps, two-electron integral and exchange-correlation term calculations, scale very well because of the equal task distribution and negligible parallelization cost. It is now practical to calculate electronic structures for nano-sized molecular systems (hundreds of atoms) using thousands of CPU cores.

Development of massively parallel software for quantum chemistry calculations: SMASH

2019 Fall National Meeting

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