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Massively parallel software for quantum chemistry calculations
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=========================== SMASH version 3.0.0 =========================== About SMASH ----------- Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel open-source software for quantum chemistry. 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 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, NVIDIA HPC SDK (ex-PGI), or GNU compilers, and Supercomputer Fugaku and FX1000/700 with Fujitsu compiler. Documentation ------------- User and programmer manuals are included in the doc directory. The user manual written in Japanese can be downloaded from the following site: https://sourceforge.net/projects/smash-qc/files/ Installation ------------ Please see the file INSTALL. Sample input and output ----------------------- Sample input and output files are included in the example/ directory. Licensing --------- Please see the file 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)
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