Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

update gromacs to use cray-mpich 8.1.30 #162

Open
wants to merge 1 commit into
base: main
Choose a base branch
from
Open

update gromacs to use cray-mpich 8.1.30 #162

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion recipes/gromacs/2023/gh200-mpi/config.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
6 changes: 3 additions & 3 deletions recipes/gromacs/2023/gh200-mpi/environments.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,4 +1,7 @@
gromacs:
mpi:
spec: [email protected]
gpu: cuda
compiler:
- toolchain: gcc
spec: [email protected]
Expand All @@ -12,9 +15,6 @@ gromacs:
- hwloc
- fftw
- [email protected]
mpi:
spec: cray-mpich
gpu: cuda
variants:
- +mpi
- +cuda
Expand Down
2 changes: 1 addition & 1 deletion recipes/gromacs/2024/gh200-mpi/config.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
6 changes: 3 additions & 3 deletions recipes/gromacs/2024/gh200-mpi/environments.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,4 +1,7 @@
gromacs:
mpi:
spec: cray-mpich
gpu: cuda
compiler:
- toolchain: gcc
spec: [email protected]
Expand All @@ -13,9 +16,6 @@ gromacs:
- [email protected]
- [email protected] +cuda +mpi +hwloc
- [email protected] +plumed +cuda +hwloc
mpi:
spec: cray-mpich
gpu: cuda
variants:
- +mpi
- +cuda
Expand Down