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Update GROMACS: GPU option as tag

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Caubet Serrabou Marc
2020-07-28 16:55:35 +02:00
parent 6d5ad48949
commit a21e9b18ed
2 changed files with 5 additions and 7 deletions
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5
MPI/gromacs/2020/variants
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@@ -1,2 +1,3 @@
gromacs/2020_sp unstable gcc/7.4.0 openmpi/3.1.5_merlin6 cuda/10.0.130 Python/3.7.4 b:cmake/3.14.0
gromacs/2020.2_sp unstable gcc/7.5.0 openmpi/3.1.6_slurm cuda/10.0.130 Python/3.7.4 b:cmake/3.15.5
gromacs/2020_sp unstable gcc/7.4.0 openmpi/3.1.5_merlin6 cuda/10.0.130 Python/3.7.4 b:cmake/3.14.0
gromacs/2020.2_sp unstable gcc/7.5.0 openmpi/3.1.6_slurm cuda/10.0.130 Python/3.7.4 b:cmake/3.15.5
gromacs/2020.2_sp_gpu unstable gcc/7.5.0 openmpi/4.0.4_slurm cuda/10.0.130 Python/3.7.4 b:cmake/3.15.5

7
MPI/gromacs/build
View File

@@ -11,10 +11,6 @@ else
fi
pbuild::pre_configure() {
# For enabling GPU, set to 'yes'
local enable_gpu='yes'
echo here
pbuild::add_configure_args "-DCMAKE_BUILD_TYPE=RELEASE"
pbuild::add_configure_args "-DGMX_MPI=on"
@@ -24,11 +20,12 @@ pbuild::pre_configure() {
pbuild::add_configure_args "-DGFMX_DOUBLE=off"
fi
if [[ "${enable_gpu}" == 'yes' ]]; then
if pbuild::use_flag "gpu"; then
pbuild::add_configure_args "-DGMX_GPU=on"
else
pbuild::add_configure_args "-DGMX_GPU=off"
fi
# For GMX_SIMD the lowest instruction number you think might work on all nodes
# |- Available numbers: http://manual.gromacs.org/documentation/2020/install-guide/index.html#simd-support
# |- AVX_512 is only for newest Intel processors (Xeon Scalable Gold, Core i9, etc.)