ADD: gromacs+cuda SLES

env/sles15/x86_64/admin/unstable/spack.yaml

@@ -9,6 +9,8 @@ spack:
         - cp2k@2024.1/2jesise #~cuda
         - cp2k@2024.1/zqm5fme #+cuda
         - quantum-espresso@7.3.1/n6mulig #~cuda
+    - gcc_12.3_openmpi:
+        - gromacs@2024.1/3n7qspb #+cuda
   include:
   - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
   - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
@@ -20,4 +22,8 @@ spack:
       - [$gcc_12.3_mpich]
       - ['%gcc@12.3']
       - ['^cray-mpich']
+    - matrix:
+      - [$gcc_12.3_openmpi]
+      - ['%gcc@12.3']
+      - ['^openmpi']
   view: false

env/sles15/x86_64/sysconfigs/packages.yaml

@@ -53,6 +53,7 @@ packages:
     externals:
       - modules:
           - cray-pmi
+        prefix: /opt/cray/pe/pmi/6.1.13
         spec: cray-pmi@6.1.13%gcc
   ctffind:
     require: '%gcc@7.5.0'