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add patch for ESPResSo v4.2.2 to allow specifying target CUDA architectures #23795

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Merged
bedroge merged 3 commits into from
Sep 5, 2025
Merged

add patch for ESPResSo v4.2.2 to allow specifying target CUDA architectures #23795

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d70176f
Add option to select CUDA arch in ESPResSo
jngrad Sep 3, 2025
7dea219
Bump Cython dependency version
jngrad Sep 5, 2025
f3940e5
Select CUDA architectures
jngrad Sep 5, 2025
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18 changes: 16 additions & 2 deletions easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2023a-CUDA-12.1.1.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -9,12 +9,25 @@ description = """A software package for performing and analyzing scientific Mole

source_urls = ['https://github.com/espressomd/espresso/releases/download/%(version)s/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['2bc02f91632b0030f1203759768bd718bd8a0005f72696980b12331b4bfa0d76']
patches = ['ESPResSo-4.2.2_fix_using_cuda_namespace.patch',
'ESPResSo-4.2.2_fix_unit_test_packaging_specifiers.patch',
'ESPResSo-4.2.2_fix_cuda_archs.patch']
checksums = ['2bc02f91632b0030f1203759768bd718bd8a0005f72696980b12331b4bfa0d76',
{'ESPResSo-4.2.2_fix_using_cuda_namespace.patch':
'94b423c5a25fd474d91e28ffacda863cadb9092662522d2b4fe682e3570b79bb'},
{'ESPResSo-4.2.2_fix_unit_test_packaging_specifiers.patch':
'6fdb9a61812b7a1178804c82254e837bc69552cfc3d40011de3686ea1a6ff527'},
{'ESPResSo-4.2.2_fix_cuda_archs.patch':
'e34c589b8bac9285d76993671018aecf3050eea1efeab5400fdeded41caa70a3'},
]

toolchain = {'name': 'foss', 'version': '2023a'}
toolchainopts = {'usempi': True, 'pic': True}

builddependencies = [('CMake', '3.26.3')]
builddependencies = [
('CMake', '3.26.3'),
('Cython', '3.0.8'),
]

dependencies = [
('Python', '3.11.3'),
Expand All @@ -34,6 +47,7 @@ cuda_compute_capabilities = ['5.2', '6.0', '7.0', '7.5', '8.0', '8.6', '9.0']
configopts = ' -DCMAKE_SKIP_RPATH=OFF -DWITH_TESTS=ON -DWITH_CUDA=ON'
# make sure the right Python is used (note: -DPython3_EXECUTABLE or -DPython_EXECUTABLE does not work!)
configopts += ' -DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python '
configopts += ' -DESPRESSO_CUDA_ARCHITECTURES="%(cuda_cc_cmake)s" '

runtest = 'check_unit_tests && make check_python'

Expand Down
6 changes: 5 additions & 1 deletion easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2024a-CUDA-12.6.0.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -10,12 +10,15 @@ description = """A software package for performing and analyzing scientific Mole
source_urls = ['https://github.com/espressomd/espresso/releases/download/%(version)s/']
sources = [SOURCELOWER_TAR_GZ]
patches = ['ESPResSo-4.2.2_fix_using_cuda_namespace.patch',
'ESPResSo-4.2.2_fix_unit_test_packaging_specifiers.patch']
'ESPResSo-4.2.2_fix_unit_test_packaging_specifiers.patch',
'ESPResSo-4.2.2_fix_cuda_archs.patch']
checksums = ['2bc02f91632b0030f1203759768bd718bd8a0005f72696980b12331b4bfa0d76',
{'ESPResSo-4.2.2_fix_using_cuda_namespace.patch':
'94b423c5a25fd474d91e28ffacda863cadb9092662522d2b4fe682e3570b79bb'},
{'ESPResSo-4.2.2_fix_unit_test_packaging_specifiers.patch':
'6fdb9a61812b7a1178804c82254e837bc69552cfc3d40011de3686ea1a6ff527'},
{'ESPResSo-4.2.2_fix_cuda_archs.patch':
'e34c589b8bac9285d76993671018aecf3050eea1efeab5400fdeded41caa70a3'},
]

toolchain = {'name': 'foss', 'version': '2024a'}
Expand Down Expand Up @@ -44,6 +47,7 @@ cuda_compute_capabilities = ['5.2', '6.0', '7.0', '7.5', '8.0', '8.6', '9.0']
configopts = ' -DCMAKE_SKIP_RPATH=OFF -DWITH_TESTS=ON -DWITH_CUDA=ON'
# make sure the right Python is used (note: -DPython3_EXECUTABLE or -DPython_EXECUTABLE does not work!)
configopts += ' -DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python '
configopts += ' -DESPRESSO_CUDA_ARCHITECTURES="%(cuda_cc_cmake)s" '

runtest = 'check_unit_tests && make check_python'

Expand Down
26 changes: 26 additions & 0 deletions easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2_fix_cuda_archs.patch
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Original file line number Diff line number Diff line change
@@ -0,0 +1,26 @@
# Provide a CMake option to select which CUDA architecture to build against.
# See first commit in https://github.com/espressomd/espresso/pull/4642
diff --git a/cmake/FindCUDACompilerNVCC.cmake b/cmake/FindCUDACompilerNVCC.cmake
--- a/cmake/FindCUDACompilerNVCC.cmake
+++ b/cmake/FindCUDACompilerNVCC.cmake
@@ -52,8 +52,16 @@
list(APPEND CUDA_NVCC_FLAGS_RELWITHASSERT -O3 -g -Xptxas=-O3 -Xcompiler=-O3,-g)
-if(CMAKE_CUDA_COMPILER_VERSION VERSION_LESS 11)
- list(APPEND CUDA_NVCC_FLAGS -gencode=arch=compute_30,code=sm_30)
+if(NOT DEFINED ESPRESSO_CUDA_ARCHITECTURES)
+ if("$ENV{CUDAARCHS}" STREQUAL "")
+ set(ESPRESSO_CUDA_ARCHITECTURES "75;86;89" CACHE INTERNAL "")
+ else()
+ set(ESPRESSO_CUDA_ARCHITECTURES "$ENV{CUDAARCHS}" CACHE INTERNAL "")
+ endif()
endif()
+foreach(ESPRESSO_CUDA_ARCH ${ESPRESSO_CUDA_ARCHITECTURES})
+ list(APPEND CUDA_NVCC_FLAGS
+ "-gencode=arch=compute_${ESPRESSO_CUDA_ARCH},code=sm_${ESPRESSO_CUDA_ARCH}"
+ "-gencode=arch=compute_${ESPRESSO_CUDA_ARCH},code=compute_${ESPRESSO_CUDA_ARCH}")
+endforeach()
list(APPEND CUDA_NVCC_FLAGS
- -gencode=arch=compute_52,code=sm_52
- -gencode=arch=compute_52,code=compute_52 -std=c++${CMAKE_CUDA_STANDARD}
+ -std=c++${CMAKE_CUDA_STANDARD}
$<$<BOOL:${WARNINGS_ARE_ERRORS}>:-Xcompiler=-Werror;-Xptxas=-Werror>