Joo-Chan Kim

GROMACS 2025.2 + AmberTools25 (OpenMPI 5.0.8 parallelized)+ gmx_MMPBSA v1.6.4 in Ubuntu 25.10

ORCA 6.0.1 built against OpenMPI 4.1.6 in Ubuntu 22.04.2

CUDA 11.3.1 + OpenMPI 5.0.5 installed in Ubuntu 20.04 for multi-GPU accelaration

Computational chemistry software ASH (https://ash.readthedocs.io/en/latest/)

GROMACS compiled for OpenMPI & CUDA 11.3.1 support for multi-GPU accelaration in the Ubuntu 20.04.4

NWChem 7.0.2 built in Ubuntu 20.04 container with Intel MKL support (5~10% faster than gfortran)

NWChem 7.0.2 installed in Ubuntu 20.04 with OpenMPI 4.1.4

CUDA 11.2.2 + OpenMPI 4.1.4 + FFTW 3.3.10 installed in Ubuntu 20.04 for multi-GPU accelaration

QM/MM simulation tool

QM software CP2K v9.1 in psmp compiled for x86_64 CPU & A100 (sm_86) GPU

OpenMM + openmm-setup + openff-toolkit + openmmforcefields on cuda enabled CentOS 8 platform