From 7cdc6ec5e52b4011e6116c94d94ecf2214a64385 Mon Sep 17 00:00:00 2001
From: Yucheng Zhang <90942318+zhan4429@users.noreply.github.com>
Date: Thu, 7 Nov 2024 20:01:30 -0500
Subject: [PATCH] specify cuda version 12.0

---
 Dockerfile | 2 +-
 spack.yaml | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/Dockerfile b/Dockerfile
index 450aa83..7bae065 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -10,7 +10,7 @@ set -o noclobber \
 &&   echo '  specs:' \
 &&   echo '  - gmake @4.3' \
 &&   echo '  - libfabric fabrics=sockets,tcp,udp,psm2,verbs' \
-&&   echo '  - gromacs@2023%gcc +plumed +mpi +openmp +cuda ^openmpi@4.1.6+cuda ^cuda ^slurm@23-02-7-1' \
+&&   echo '  - gromacs@2023%gcc +plumed +mpi +openmp +cuda ^openmpi@4.1.6+cuda ^cuda@12.0 ^slurm@23-02-7-1' \
 &&   echo '    +pmix ^ucx' \
 &&   echo '  packages:' \
 &&   echo '    openmpi:' \
diff --git a/spack.yaml b/spack.yaml
index 5cf8c19..cc63af9 100644
--- a/spack.yaml
+++ b/spack.yaml
@@ -2,7 +2,7 @@ spack:
   specs:
   - gmake @4.3
   - libfabric fabrics=sockets,tcp,udp,psm2,verbs
-  - gromacs@2023%gcc +plumed +mpi +openmp +cuda ^openmpi@4.1.6+cuda ^cuda ^slurm@23-02-7-1 +pmix ^ucx 
+  - gromacs@2023%gcc +plumed +mpi +openmp +cuda ^openmpi@4.1.6+cuda ^cuda@12.0 ^slurm@23-02-7-1 +pmix ^ucx 
   packages:
     openmpi:
       require: "+pmi+legacylaunchers fabrics=ucx schedulers=slurm"