gentoo-ebuilds/sci-chemistry
Thomas Haschka 4f420766f8
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@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>
2025-07-16 15:18:02 +01:00
..
autodock
autodock_vina
avogadro2
bodr
cara-bin
chemex
chemical-mime-data
chemtool
clashlist
cluster
dssp
easychem
elem
gelemental
gnome-chemistry-utils
gperiodic
gromacs
GromacsWrapper
ksdssp
MDAnalysis
mdtraj
moldy
molequeue
molmol
molsketch
mpqc
msms-bin
mustang
openbabel
ParmEd
pdbcat
pdbcns
pdbmat
probe
propka
psi
pymol
raster3d
suitename
surf
theseus
threeV
tinker
tm-align
vmd
votca
wxmacmolplt
xds-bin
metadata.xml