mx/MX_Pmodule
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Merge branch 'gromacs' into 'master'

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Added Gromacs 2020.2

See merge request Pmodules/buildblocks!90
This commit is contained in:
caubet_m
2020-09-18 13:06:37 +02:00
parent 2a9f473ba8 a21e9b18ed
commit d2539cb185
2 changed files with 10 additions and 6 deletions
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3
MPI/gromacs/2020/variants Normal file
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@@ -0,0 +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/2020.2_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

13
MPI/gromacs/build
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@@ -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 +20,16 @@ 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
# To remove: pbuild::add_configure_args "-DGMX_SIMD=SSE2"
# 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.)
# AVX_512 will not work on old GPUs, this is why we chood AVX2_256 which are processors from 2013
pbuild::add_configure_args "-DGMX_SIMD=AVX2_256"
pbuild::add_configure_args "-DGMX_BUILD_OWN_FFTW=on"
}