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Added Gromacs 2019 with GPU support

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Caubet Serrabou Marc
2019-08-20 14:09:53 +02:00
parent c90b61558b
commit 278d04929a
2 changed files with 17 additions and 7 deletions
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2
MPI/gromacs/2019/variants Normal file
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@@ -0,0 +1,2 @@
gromacs/2019.3_sp unstable gcc/8.3.0 openmpi/3.1.4 cuda/9.2.148 Python/2.7.16 b:cmake/3.14.0

22
MPI/gromacs/build
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@@ -7,15 +7,23 @@ pbuild::add_to_group 'MPI'
pbuild::install_docfiles ACKNOWLEDGMENTS COPYING MANIFEST README.txt
pbuild::pre_configure() {
pbuild::add_configure_args "-DCMAKE_BUILD_TYPE=RELEASE"
pbuild::add_configure_args "-DGMX_MPI=on"
# For enabling GPU, set to 'yes'
local enable_gpu='yes'
pbuild::add_configure_args "-DCMAKE_BUILD_TYPE=RELEASE"
pbuild::add_configure_args "-DGMX_MPI=on"
if pbuild::use_flag dp ; then
pbuild::add_configure_args "-DGFMX_DOUBLE=on"
pbuild::add_configure_args "-DGFMX_DOUBLE=on"
else # pbuild::use_flag sp
pbuild::add_configure_args "-DGFMX_DOUBLE=off"
pbuild::add_configure_args "-DGFMX_DOUBLE=off"
fi
if [[ "${enable_gpu}" == 'yes' ]]; then
pbuild::add_configure_args "-DGMX_GPU=on"
else
pbuild::add_configure_args "-DGMX_GPU=off"
# To remove: pbuild::add_configure_args "-DGMX_SIMD=SSE2"
pbuild::add_configure_args "-DGMX_BUILD_OWN_FFTW=on"
fi
# To remove: pbuild::add_configure_args "-DGMX_SIMD=SSE2"
pbuild::add_configure_args "-DGMX_BUILD_OWN_FFTW=on"
}