Abstract
A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods such as the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as it is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite such as GAMESS is maintained and developed is considered. Future developments are briefly summarized.
| Original language | English |
|---|---|
| Article number | 154102 |
| Journal | Journal of Chemical Physics |
| Volume | 152 |
| Issue number | 15 |
| DOIs | |
| State | Published - Apr 21 2020 |
Funding
GAMESS (General Atomic and Molecular Electronic Structure System) was originally developed by Dupuis and co-workers in the late 1970s under the auspices of the National Resource for Computational Chemistry (NRCC), an organization that was sponsored by the National Science Foundation. GAMESS is a multi-functional electronic structure program with users in more than 100 countries and is run on nearly every available architecture, ranging from MacOS and Windows to the pre-exascale system Summit at Oak Ridge National Laboratory. GAMESS is a “cousin” of the HONDO program, which continues to be developed by Dupuis. GAMESS is distributed at no cost with a very simple license to prevent unauthorized redistribution. GAMESS itself is primarily written in Fortran77, with an increasing number of functionalities written in Fortran90. Associated with GAMESS is an object-oriented C++ library called LibCChem, initiated in 2010, which contains an increasing number of quantum chemistry functionalities and is written for both central processing unit (CPU) and GPU (graphical processing unit) architectures.