Computational chemistry is a typical heavy user of HPC resources. Computational methods in the field of chemistry are widely used to elucidate various aspects of complex molecular systems behavior. The use of state-of-the-art high-performance infrastructure significantly improves the entire research process in areas such as quantum molecular dynamics, molecular modeling, nanotechnology and design of new materials. It is important for researchers to develop their skills to test, deploy and improve their applications, especially in terms of scalability and acceleration of the execution of computational tasks. Analysis of the usage results in Bulgaria shows significant number of jobs submitted by the chemistry community users – for example, in 2024 over 60% of the jobs executed by the Avitohol supercomputer (located at the IICT-BAS) were submitted by users in the field of computational chemistry.
In this regard, in 2025 the Competence Centre Bulgaria organized a series of thematic consultations for users in the field of computational chemistry. In January, consultations were organized for Avitohol users regarding the use of the TURBOMOLE program and others. The consultations covered a wide range of technical and methodological issues, mainly related to the software configuration on the cluster, as well as how to set up the necessary libraries and environment variables. Users were also consulted on optimizing performance, choosing optimal parameters for parallelism (MPI, OpenMP), setting the number of processors and memory management to achieve maximum efficiency. Users were advised on the selection of appropriate quantum-chemical methods (e.g. DFT, Hartree-Fock, MP2), as well as basis sets and integration functions that would guarantee optimal results in terms of accuracy – processor time. Experts from the Competence Centre – Bulgaria assisted users with the diagnosis of errors related to unsuccessful calculations, as well as the possibilities for recovering interrupted simulations.
Fig. Avitohol usage: statistics for number of jobs
