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Massively parallel software for quantum chemistry calculations
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cmsi/smash
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=========================== SMASH version 2.2.0 =========================== About SMASH ----------- Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is open-source software for massively parallel quantum chemistry calculations. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory, Density Functional Theory (DFT), and Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores of K Computer with high parallel efficiency. The Fortran 90/95 language is used with MPI and OpenMP for inter-node and intra-node parallelization, respectively. Supported platforms are x86-64/Linux with Intel or GNU compilers, and K Computer and FX10 with Fujitsu compiler. SMASH is developed and distributed under the Apache License 2.0. Documentation ------------- User's and programmer's manuals are included in the doc/ directory. A user's manual written in Japanese is also available. You can also download the document from the following site: https://sourceforge.net/projects/smash-qc/files/ Installation ------------ Please see the file called INSTALL. Sample input and output ----------------------- Sample input and output files are included in the example/ directory. Licensing --------- Please see the file called LICENSE. Visualization ------------- Vtk and cube file generators are included in the visual/ directory. Contact ------- If you have questions or find bugs, please contact the developer via e-mail. [email protected] (Kazuya Ishimura, Institute for Molecular Science)
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