GronOR
Latest release June 2024: GronOR 24.06
The GronOR project started in 2016 as a collaboration of the
Theoretical Chemistry group of the University of Groningen in
Groningen, the Netherlands, and the National Center for
Computational Sciences at the Oak Ridge National Laboratory
in Oak Ridge, Tennessee, USA. It now also includes the
Quantum Chemistry group of the University Rovira i Virgili in
Tarragona, Spain, and the Department of Physical Chemistry of
the University of Barcelona in Barcelona, Spain.
GronOR is an open-source non-orthogonal configuration
interaction program that can be effectively used on computers
ranging from laptops to supercomputers, but was specifically
designed for production use on the largest massively parallel
accelerated leadership supercomputers for open science, such as
the 200 PF Summit and the 1.7 EF Frontier supercomputers at
the Oak Ridge Leadership Computing Facility (OLCF) in Oak
Ridge, TN, the 532 PF LUMI supercomputer at CSC, Finland,
the 304 PF Leonardo supercomputer at CINECA, Italy, and the
71 PF Juwels-Booster supercomputer at the Jülich
Forschungszentrum (JFZ) in Jülich, Germany.
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GronOR version 24.06 (2024) is the current release with
bug fixes and performance optimizations.
•
GronOR version 24.01 (2024) was the sevnth release ported
for AMD GPU offloading using the OpenMP target
programming model
•
GronOR version 23.08 (2023) was the sixth release with
new features including multipole analysis, and many
optimizations and bug fixes
•
GronOR version 22.09 (2022) was the fifth release with
new features, including multifragment MEBF support,
additional auxiliary programs, a new java-based graphical
user interface, performance optimizations, and bug fixes.
•
GronOR version 21.04 (2021) was the fourth release with
many performance optimizations.
•
GronOR version 3.0 (2020) was the third release, interfaced
to OpenMolcas for orbital coefficients and two-electron
integrals based on OpenMolcas canonical ordering, and
fully ported to NVIDIA GPU accelerators.
•
GronOR version 2.0 (2018) was the second release based on
using labeled integrals and filtering of near-zero integrals.
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GronOR version 1.0 (2016) was the first release that was
interfaced to Gamess-UK and based on the two-electron
integral ordering in Gamess-UK and SYMOL.
GronOR can be downloaded from the git repository at
https://gitlab.com/gronor/gronor.
Please cite the following reference when publishing results
obtained using GronOR:
T. P. Straatsma, R. Broer, A. Sanchez-Mansilla, C. Sousa, and
C. de Graaf, “GronOR: Scalable and Accelerated Non-
Orthogonal Configuration Interaction for Molecular fragment
Wave Functions”, Journal of Chemical Theory and
Computation, 18, 3549-3565 (2022).
GronOR is made available as open source software under the
Apache License Version 2.0
(http://www.apache.org/licenses/LICENSE-2.0) and any use of
the software has to be in compliance with this license. Unless
required by applicable law or agreed to in writing, software
distributed under the license is distributed on an ‘as is’ bases,
without warranties or conditions of any kind, either express or
implied. See the license for the specific language governing
permissions and limitations under the license.
GronOR is copyright of the University of Groningen
The GronOR team consists of
Prof. Dr. Ria Broer
Professor Emeritus, Theoretical Chemistry Group,
Faculty of Science and Engineering, University of
Groningen
Prof. Dr. Coen de Graaf
Professor of Chemistry, ICREA, Department of Physical
and Inorganic Chemistry, University Rovira i Virgili
Honorary Professor of Chemistry, Faraji Theoretical
Chemistry Group, University of Groningen
Dr. Tjerk P. Straatsma
Distinguished Research Scientist, National Center for
Computational Sciences, Oak Ridge National Laboratory
Adjunct Professor of Chemistry, Dixon Theoretical
Chemistry Group, University of Alabama
Aitor Sanchez Mansilla
Graduate Student, University Rovira i Virgili
Prof. Dr. Carmen Sousa
Professor of Chemistry, Department of Physical
Chemistry, University of Barcelona
Prof. Dr. Jordi Ribas
Associate Professor, Department of Physical
Chemistry, University of Barcelona
Prof. Dr. Xavier López
Associate Professor, University Rovira i Virgili