ESPResSo¶

A software package for performing and analyzing scientific Molecular Dynamics simulations.

Available installations¶

ESPResSo version	Supported CPU targets	Supported GPU targets	EESSI version	Module
4.2.1	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2023.06	`ESPResSo/4.2.1-foss-2023a`
4.2.2	`generic`: `aarch64`, `x86_64` Arm: `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	NVIDIA: `cc70`, `cc80`, `cc90`	2023.06	`ESPResSo/4.2.2-foss-2023a-CUDA-12.1.1`
4.2.2	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2023.06	`ESPResSo/4.2.2-foss-2023a`
4.2.2	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2023.06	`ESPResSo/4.2.2-foss-2023b`