From 536d68b258c7b620f63848ab8ad6379ed22720d7 Mon Sep 17 00:00:00 2001 From: Simon Pintarelli Date: Fri, 18 Oct 2024 13:09:28 +0200 Subject: [PATCH] update gromacs to use cray-mpich 8.1.30 --- recipes/gromacs/2023/gh200-mpi/config.yaml | 2 +- recipes/gromacs/2023/gh200-mpi/environments.yaml | 6 +++--- recipes/gromacs/2024/gh200-mpi/config.yaml | 2 +- recipes/gromacs/2024/gh200-mpi/environments.yaml | 6 +++--- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/recipes/gromacs/2023/gh200-mpi/config.yaml b/recipes/gromacs/2023/gh200-mpi/config.yaml index fc064fd6..b61282ed 100644 --- a/recipes/gromacs/2023/gh200-mpi/config.yaml +++ b/recipes/gromacs/2023/gh200-mpi/config.yaml @@ -3,5 +3,5 @@ store: /user-environment description: GPU-optimised Gromacs with and without Plumed, and the toolchain to build your own Gromacs. spack: repo: https://github.com/spack/spack.git - commit: v0.21.2 + commit: releases/v0.22 modules: false diff --git a/recipes/gromacs/2023/gh200-mpi/environments.yaml b/recipes/gromacs/2023/gh200-mpi/environments.yaml index 1f79bf8c..2a01c676 100644 --- a/recipes/gromacs/2023/gh200-mpi/environments.yaml +++ b/recipes/gromacs/2023/gh200-mpi/environments.yaml @@ -1,4 +1,7 @@ gromacs: + mpi: + spec: cray-mpich@8.1.30 + gpu: cuda compiler: - toolchain: gcc spec: gcc@12.3 @@ -12,9 +15,6 @@ gromacs: - hwloc - fftw - python@3.10 - mpi: - spec: cray-mpich - gpu: cuda variants: - +mpi - +cuda diff --git a/recipes/gromacs/2024/gh200-mpi/config.yaml b/recipes/gromacs/2024/gh200-mpi/config.yaml index 8eb89ff6..5e4d5bea 100644 --- a/recipes/gromacs/2024/gh200-mpi/config.yaml +++ b/recipes/gromacs/2024/gh200-mpi/config.yaml @@ -3,5 +3,5 @@ store: /user-environment description: GPU-optimised GROMACS with and without PLUMED, and the toolchain to build your own GROMACS. spack: repo: https://github.com/spack/spack.git - commit: v0.21.2 + commit: releases/v0.22 modules: false diff --git a/recipes/gromacs/2024/gh200-mpi/environments.yaml b/recipes/gromacs/2024/gh200-mpi/environments.yaml index da18ecc7..71a9b992 100644 --- a/recipes/gromacs/2024/gh200-mpi/environments.yaml +++ b/recipes/gromacs/2024/gh200-mpi/environments.yaml @@ -1,4 +1,7 @@ gromacs: + mpi: + spec: cray-mpich + gpu: cuda compiler: - toolchain: gcc spec: gcc@12.3 @@ -13,9 +16,6 @@ gromacs: - python@3.10 - gromacs@2024.1 +cuda +mpi +hwloc - gromacs@2022.5 +plumed +cuda +hwloc - mpi: - spec: cray-mpich - gpu: cuda variants: - +mpi - +cuda