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Added Gromacs 2020.2

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Caubet Serrabou Marc
2020-05-19 17:13:57 +02:00
parent 664e5159b5
commit 6d5ad48949
2 changed files with 7 additions and 1 deletions
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2
MPI/gromacs/2020/variants Normal file
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@@ -0,0 +1,2 @@
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

6
MPI/gromacs/build
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@@ -29,6 +29,10 @@ pbuild::pre_configure() {
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"
}