06/20/2024: Release of GronOR version 24.06 Release 24.06 of GronOR includes bug fixes and code optimizations, most important of which are: • Resolved problems using the CUSOLVER routines when with compiling with the NVIDA nvhpc compilers. • New options in the graphical user interface. • Modified input specification of linear algebra solvers to be used. 01/01/2024: Release of GronOR version 24.01 Release 24.01 of GronOR includes new features and code optimizations, most important of which are: • Porting toAMD GPUs using the OpenMP target offload programming model. 12/01/2023: GronOR Development Team receives SummitPLUS award for a comparative performance analysis of the programming models used in GronOR. The GronOR development team has been awarded computational resources for a project in the SummitPLUS program to be carried out at the Oak Ridge Leadership Computing Facility in the United States. The team received 250,000 node-hours for the calendar year 2024 on Summit, the currently the seventh fastest supercomputer available for open science. 11/01/2023: University Rovira i Virgili receives INCITE award for computational research of organic photovoltaic materials Professor Coen de Graaf of the Quantum Chemistry Group of the Department of Physical and Inorganic Chemistry has been awarded computational resources for a new INCITE project to be carried out at the Oak Ridge Leadership Computing Facility in the United States. The team led by de Graaf received 800,000 node-hours per year for three years on Frontier, the currently fastest supercomputer available for open science. 08/01/2023: Release of GronOR version 23.08 Release 23.08 of GronOR includes new features and code optimizations, most important of which is: • Multipole analysis. 09/05/2022: Release of GronOR version 22.09 Release 22.09 of GronOR includes new features and code optimizations, most important of which are: • Support for fragment multimers. Previously GronOR only supported mono- and dimers. This release includes the generation of MEBFs for any number of fragments in any spin state. • The generation of the matrix element contribution list (a.k.a ME-list) has been moved into the calculation workflow on the worker ranks, and only the partion of the ME-list for the active matrix element is memory resident. This significantly reduces the memory requirement for the E-list, which for Hamiltonian matrices with many spin states, and for moderate to large CAS spaces could lead to memory allocation problems on some computer systems. • MEBFs are specified in terms of fragment names that include the fragment spin state, rather than a sequence number. This makes the input and output files easier to interpret. • Correlation energies from CASPT2 calculations can be written into the determinant list file header, and do not need to be specified in the GronOR input file. This simplifies the input file, but, more importantly, avoids potential errors in correctlt assigning the correlation correction to the right spin state. • A new auxiliary program rotharm is included to properly rotate the wave function from one fragment orientation to another with an identical internal structure, without the need for additional CASSCF calculations. This allows homo- molecular multi-mer calculations in any number of relative orientations from a single set of fragment spin-state CASSCF runs. 12/01/2021: Summer School on Non-Orthogonal Configuration Interaction and its Parallel and GPU Accelerated Implementation We are happy to announce our on-line Summer School on Non- Orthogonal Configuration Interaction and its massively parallel and GPU-accelerated implementation, which will be held May 23-27, 2022. Over the last decade there has been a renewed interest in electronic structure calculations based on non-orthogonal orbitals. Despite the larger computational complexity of these methods, they have important advantages (such as the full orbital relaxation and the intuitive interpretation of the results), which makes non-orthogonal CI an interesting alternative to standard electronic structure calculations in certain cases. The focus of the Summer School is threefold: In the first part, electronic structure calculations with non-orthogonal orbitals will be discussed to get acquainted with the advantages (and disadvantages) of lifting the orthogonality restrictions common to standard molecular orbital theory. In the second part of the course, you will get to know the basic concepts of parallelization and GPU-acceleration taking our implementation of NOCI in GronOR as a showcase. The third part will include a tutorial and hands-on sessions in which the concepts will be put to practice using the OpenMolcas and GronOR software applications, and computer access will be provided through support by SURF (Dutch National Supercomputer). The Summer School will be entirely on-line. There will be no registration fee, but the number of registrants will be limited. If you want to be kept informed, please let us through this link: https://lnkd.in/eTyu3DCh Topics of the Summer School will include: Part 1, Theory behind NOCI • Non-orthogonal CI, Valence Bond theory and MO theory: a historical overview • The GNOME algorithm • MEBFs: general spin coupling and multi fragment NOCI • NOCI-F, step by step using some case studies • How to keep the calculations tractable: common MO basis, selection of determinant pairs • Ab Initio Davydov Frenkel calculations Part 2, Parallelism and GPU acceleration of GronOR • Intra-node parallelism: OpenMP • Inter-node parallelism: MPI • GPU acceleration: OpenACC, CUDA • Libraries: MKL, Cusolver • Scalability and accelerated performance • Task-based algorithm and fault resiliency Part 3, Tutorial and hands-on sessions • Installing GronOR • Preparing the fragments with OpenMolcas • GronOR, flowchart • Some small NOCI-F calculations 11/01/2021: University Rovira i Virgili receives PRACE and INCITE awards for computational research of organic photovoltaic materials Professor Coen de Graaf of the Quantum Chemistry Group of the Department of Physical and Inorganic Chemistry has been awarded computational resources for a PRACE project to be carried out on Juwels at the Jülich Supercomputer Center in Germany and an INCITE project to be carried out on Summit at the Oak Ridge Leadership Computing Facility in the United States. These two machines are the fastest and largest supercomputers for open science in Europe and the USA, respectively. Led by ICREA/URV researcher de Graaf as the Principal Investigator, the two projects will focus on computational investigations of novel organic photovoltaic materials as alternatives for traditional silicon-based solar cells, with potential advantages such as lower production costs and better portability, flexibility, and reduced weight. Such novel materials could be applied in situations where the heavy, non-flexible silicon cells are difficult to use. Detailed computations of the electronic structure of these materials will guide development of design rules for materials with improved efficiency, thereby making the use of organic photovoltaics an attractive alternative to traditional solar cells, and contribute to ways to convert an even larger part of incoming solar radiation into electricity. In addition to URV, the international team includes researchers from the Theoretical Chemistry group of the University of Groningen in the Netherlands, the National Center for Computational Sciences at the Oak Ridge National Laboratory in the USA, and the Department of Physical Chemistry at the University of Barcelona. This team has developed the highly scalable and accelerated software GronOR required for the projects. The European project is awarded in the PRACE (PaRtnership for Advanced Computing in Europe) program and is the first ever project to be awarded to URV in this program. It will provide 243.550 node hours on the Juwels Booster for the computational study of multiple exciton generation and intermolecular Coulombic decay in molecules of the acene family in which some carbon atoms are substituted with boron or nitrogen. The American project is awarded by the US Department of Energy in the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program and is the first project ever awarded to a Spanish research group in the almost twenty years of the INCITE program. It will provide 1.080.000 node hours over two years on Summit for the development of a better understanding of singlet fission in perylenediimide and indole derivatives, plus the electron transfer process in photocatalytic complexes.