Lammps update to separate lammps + gpu and lammps + kokkos

docs/uenv-lammps.md

@@ -4,29 +4,34 @@
 
 ## Running
 
+We provide two versions of LAMMPS, one with the kokkos package enabled, and one with the GPU packaged enabled. These can be loaded as follows:
 ```bash
-uenv start <LAMMPS_UENV>
-uenv view lammps
+uenv start --view kokkos <LAMMPS_UENV>
+```
+
+or
+
+```bash
+uenv start --view gpu <LAMMPS_UENV>
 ```
 
 !!! warning
     [LAMMPS] is built with GPU-aware MPI. Make sure to set `MPICH_GPU_SUPPORT_ENABLED=1` when running [LAMMPS].
 
 ## Building from source
 
-The [LAMMPS] `uenv` provides all the dependencies required to build [LAMMPS] from source, including kokkos. You can follow these steps to build [LAMMPS] from source:
+The [LAMMPS] `uenv` provides all the dependencies required to build [LAMMPS] from source. You can follow these steps to build [LAMMPS] from source:
 
 ```bash
 # Start uenv and load develop view
-uenv start <LAMMPS_UENV>
-uenv view develop
+uenv start --view develop-kokkos <LAMMPS_UENV> # or uenv start --view develop-gpu <LAMMPS_UENV>, if building using the GPU package
 
 # cd to LAMMPS source directory
 cd <PATH_TO_LAMMPS_SOURCE>
 
 # CMake
 mkdir build && cd build
-cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake/  -DKokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC=OFF -DKokkos_ARCH_NATIVE=yes -DKokkos_ARCH_HOPPER90=yes
+cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake/  -DKokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC=OFF -DKokkos_ARCH_NATIVE=ON -DKokkos_ARCH_HOPPER90=ON -DKokkos_ARCH_PASCAL60=OFF
 
 cmake --build . --parallel 32
 ```

recipes/lammps/2024/gh200/config.yaml

@@ -3,5 +3,5 @@ store: /user-environment
 description: lammps build targetting GH200
 spack:
   repo: https://github.com/spack/spack.git
-  commit: v0.22.0
-modules: true
+  commit: v0.23.0
+modules: false

recipes/lammps/2024/gh200/environments.yaml

@@ -1,26 +1,66 @@
-lammps:
+lammps-kokkos:
   compiler:
   - toolchain: gcc
     spec: [email protected]
   mpi:
-    spec: cray-mpich
+    spec: cray-mpich@8.1.30
     gpu: cuda
   unify: true
   specs:
   - [email protected]
   - cmake
-  - cuda@12
-  - [email protected] +wrapper +cuda cuda_arch=90
-  - mpi
-  - cray-mpich
-  - [email protected] +cuda cuda_arch=90 +python +kokkos
+  - [email protected]
+  - [email protected] +cuda cuda_arch=90 +wrapper 
+  # lammps + kokkos package
+  - [email protected] +cuda cuda_arch=90 fft_kokkos=cufft +kokkos +python +extra-dump +plumed +replica +extra-molecule
   variants:
   - +mpi
   - +cuda
   - cuda_arch=90
   views:
-    develop:
-      link: roots
+    develop-kokkos:
+      link: all
       exclude: ["lammps"]
-    lammps:
-      link: roots
+      uenv:
+        add_compilers: true
+        prefix_paths:
+          LD_LIBRARY_PATH: [lib, lib64]
+    kokkos:
+      link: all
+      uenv:
+        add_compilers: true
+        prefix_paths:
+          LD_LIBRARY_PATH: [lib, lib64]
+
+lammps-gpu:
+  compiler:
+  - toolchain: gcc
+    spec: [email protected]
+  mpi:
+    spec: [email protected]
+    gpu: cuda
+  unify: true
+  specs:
+  - [email protected]
+  - cmake
+  - [email protected]
+  # lammps + GPU package, MPS enabled
+  - [email protected] +cuda cuda_arch=90 +python +extra-dump +plumed +replica +cuda_mps +extra-molecule
+  variants:
+  - +mpi
+  - +cuda
+  - cuda_arch=90
+  views:
+    develop-gpu:
+      link: all
+      exclude: ["lammps"]
+      uenv:
+        add_compilers: true
+        prefix_paths:
+          LD_LIBRARY_PATH: [lib, lib64]
+    gpu:
+      link: all
+      uenv:
+        add_compilers: true
+        prefix_paths:
+          LD_LIBRARY_PATH: [lib, lib64]

recipes/lammps/2024/gh200/extra/reframe.yaml

@@ -0,0 +1,43 @@
+build-kokkos:
+  features:
+    - cuda
+    - mpi
+    - lammps-kokkos-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - develop-kokkos
+
+build-gpu:
+  features:
+    - cuda
+    - mpi
+    - lammps-gpu-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - develop-gpu
+
+run-kokkos:
+  features:
+    - cuda
+    - mpi
+    - lammps-kokkos-prod
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - kokkos
+
+run-gpu:
+  features:
+    - cuda
+    - mpi
+    - lammps-gpu-prod
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - gpu