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sci-chemistry/gromacs: fixing gromacs opencl build for intel internal graphics

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Intel integrated GPUs require:
    -DGMX_GPU_NB_CLUSTER_SIZE=4
to be set, otherwise running a GPU job will result in GPU not found.

I added the video_cards_intel use flag, in order to check if we build gromacs
for intel integrated graphics. If this is the case GMX_GPU_NB_CLUSTER_SIZE=4
will be set instead of the default 8.

With this patch I get about 3x performance on an Intel Core Ultra 7 256 machine,
utilizing integrated graphics that would be otherwise not found.

Signed-off-by: Thomas Haschka <haschka@gmail.com>
Part-of: https://github.com/gentoo/gentoo/pull/42774
Closes: https://github.com/gentoo/gentoo/pull/42774
Signed-off-by: Sam James <sam@gentoo.org>
This commit is contained in:
Thomas Haschka
2025-06-27 10:52:31 +02:00
committed by Sam James
parent 9e7c0ce6f7
commit 4f420766f8
2 changed files with 5 additions and 1 deletions
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5
sci-chemistry/gromacs/gromacs-2025.2.ebuild
View File

@@ -40,7 +40,7 @@ HOMEPAGE="https://www.gromacs.org/"
# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
SLOT="0/${PV}"
IUSE="blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi nnpot +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
IUSE="blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi nnpot +offensive opencl openmp +python +single-precision test +threads +tng video_cards_intel ${ACCE_IUSE}"
CDEPEND="
blas? ( virtual/blas )
@@ -265,9 +265,11 @@ src_configure() {
local p
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
local gpu=( "-DGMX_GPU=OFF" )
local gpu_clusters=( "-DGMX_GPU_NB_CLUSTER_SIZE=8" )
[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
use opencl && gpu=( "-DGMX_GPU=OPENCL" )
use video_cards_intel && gpu_clusters=( "-DGMX_GPU_NB_CLUSTER_SIZE=4" )
local mycmakeargs=(
${mycmakeargs_pre[@]} ${p}
-DGMX_MPI=$(usex mpi)
@@ -275,6 +277,7 @@ src_configure() {
-DGMXAPI=$(usex gmxapi)
-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
"${gpu[@]}"
"${gpu_clusters[@]}"
"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
-DGMX_BINARY_SUFFIX="${suffix}"
-DGMX_LIBS_SUFFIX="${suffix}"

1
sci-chemistry/gromacs/metadata.xml
View File

@@ -24,5 +24,6 @@
<flag name="tng">Enable new trajectory format - tng</flag>
<flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</flag>
<flag name="offensive">Enable gromacs partly offensive quotes</flag>
<flag name="video_cards_intel">Modifies the non-bonded GPU cluster size to 4 in order to enable opencl on Intel integrated graphics</flag>
</use>
</pkgmetadata>