WIP:gromacs recipe draft with spack 1.x #256
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| gcc: | ||
| version: "14.2" |
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| name: gromacs-gh200 | ||
| 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: releases/v1.0 | ||
| packages: | ||
| repo: https://github.com/spack/spack-packages.git | ||
| commit: releases/v2025.07 | ||
| modules: false | ||
| version: 2 |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,31 @@ | ||
| gromacs: | ||
| compiler: [gcc] | ||
| network: | ||
| mpi: cray-mpich@8.1.32 +cuda | ||
| unify: when_possible | ||
| specs: | ||
| - cmake | ||
| - cuda@12.9 | ||
| - blas | ||
| - lapack | ||
| - hwloc | ||
| - fftw | ||
| - python@3.12 | ||
| - gromacs@2025.3 +cuda +mpi +hwloc | ||
| - gromacs@2023.5 +plumed +cuda +hwloc | ||
| variants: | ||
| - +mpi | ||
| - +cuda | ||
| - cuda_arch=90a | ||
| views: | ||
| develop: | ||
| exclude: ['gromacs'] | ||
| gromacs: | ||
| exclude: ['gromacs+plumed'] | ||
| link: run | ||
| plumed: | ||
| exclude: ['gromacs@2025.3'] | ||
| link: run | ||
| packages: | ||
| - perl | ||
|
|
||
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| @@ -0,0 +1,19 @@ | ||
| run: | ||
| features: | ||
| - gromacs | ||
| - cuda | ||
| - mpi | ||
| cc: gcc | ||
| cxx: g++ | ||
| views: | ||
| - gromacs | ||
|
|
||
| build: | ||
| features: | ||
| - gromacs-dev | ||
| - cuda | ||
| - mpi | ||
| cc: gcc | ||
| cxx: g++ | ||
| views: | ||
| - develop |
|
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| modules: | ||
| # Paths to check when creating modules for all module sets | ||
| prefix_inspections: | ||
| bin: | ||
| - PATH | ||
| lib: | ||
| - LD_LIBRARY_PATH | ||
| lib64: | ||
| - LD_LIBRARY_PATH | ||
|
|
||
| default: | ||
| arch_folder: false | ||
| # Where to install modules | ||
| roots: | ||
| tcl: /user-environment/modules | ||
| tcl: | ||
| all: | ||
| autoload: none | ||
| hash_length: 0 | ||
| exclude_implicits: true | ||
| exclude: [] | ||
| projections: | ||
| all: '{name}/{version}' |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,12 @@ | ||
| --- a/cmake/gmxDetectCpu.cmake | ||
| +++ b/cmake/gmxDetectCpu.cmake | ||
| @@ -83,7 +83,7 @@ function(gmx_run_cpu_detection TYPE) | ||
| set(GCC_INLINE_ASM_DEFINE "-DGMX_X86_GCC_INLINE_ASM=0") | ||
| endif() | ||
|
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||
| - set(_compile_definitions "${GCC_INLINE_ASM_DEFINE} -I${PROJECT_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE}") | ||
| + set(_compile_definitions ${GCC_INLINE_ASM_DEFINE} -I${PROJECT_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE}) | ||
| set(LINK_LIBRARIES "${GMX_STDLIB_LIBRARIES}") | ||
| try_compile(CPU_DETECTION_COMPILED | ||
| "${PROJECT_BINARY_DIR}" | ||
|
|
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,11 @@ | ||
| --- a/cmake/gmxDetectSimd.cmake | ||
| +++ b/cmake/gmxDetectSimd.cmake | ||
| @@ -77,7 +77,7 @@ function(gmx_suggest_simd _suggested_simd) | ||
| else() | ||
| set(GMX_TARGET_X86_VALUE 0) | ||
| endif() | ||
| - set(_compile_definitions "${GCC_INLINE_ASM_DEFINE} -I${CMAKE_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE}") | ||
| + set(_compile_definitions ${GCC_INLINE_ASM_DEFINE} -I${CMAKE_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE}) | ||
|
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||
| # Prepare a default suggestion | ||
| set(OUTPUT_SIMD "None") |
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@kanduri is there a good way to merge it into one and have a single version of GROMACS with PLUMED?
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Yes there is. Once this one works reliably, I aim to use the post-install script to manually install PLUMED as the spack recipes aren't updated.
But current priority is to deliver a new GROMACS with CUDA 12.9 because some users need the newer CUDA for interfacing with PyTorch
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Given that this is the official GROMACS uenv for all users, I think it would be good to unify the recipe if there is a way to do things cleanly.
Why not just updating the Spack recipe ourselves? (I think I mentioned this before. I can look into it, I'll have to do it anyways for some PLUMED extensions I need to ship as part of PASC.)
If this is an urgent request, maybe it can be serviced quickly via a uenv build in the
service::namespace, and do the official GROMACS uenv in an unified way?There was a problem hiding this comment.
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This sounds like a good idea!