commit: 4f420766f89b541018c5a486dc1766412a2eb4b9
Author: Thomas Haschka <haschka <AT> gmail <DOT> com>
AuthorDate: Fri Jun 27 08:52:31 2025 +0000
Commit: Sam James <sam <AT> gentoo <DOT> org>
CommitDate: Wed Jul 16 14:18:02 2025 +0000
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=4f420766
sci-chemistry/gromacs: fixing gromacs opencl build for intel internal graphics
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 <AT> 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 <AT> gentoo.org>
sci-chemistry/gromacs/gromacs-2025.2.ebuild | 5 ++++-
sci-chemistry/gromacs/metadata.xml | 1 +
2 files changed, 5 insertions(+), 1 deletion(-)
diff --git a/sci-chemistry/gromacs/gromacs-2025.2.ebuild
b/sci-chemistry/gromacs/gromacs-2025.2.ebuild
index b8f9ffbc8f82..b9fdcc45b09a 100644
--- a/sci-chemistry/gromacs/gromacs-2025.2.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2025.2.ebuild
@@ -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}"
diff --git a/sci-chemistry/gromacs/metadata.xml
b/sci-chemistry/gromacs/metadata.xml
index c9f06ca19ba2..413a1f93e3dd 100644
--- a/sci-chemistry/gromacs/metadata.xml
+++ b/sci-chemistry/gromacs/metadata.xml
@@ -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>
