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ishimura committed Jul 26, 2021
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About SMASH
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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. It is currently
(SMASH) is massively parallel open-source software for quantum chemistry
It is released under the Apache 2.0 open source license, and 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, NVIDIA HPC SDK (ex-PGI), or GNU
compilers, and Supercomputer Fugaku and FX1000/700 with Fujitsu compiler.
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
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