From 278d04929aeff2093fc6731d31deaaba44663a38 Mon Sep 17 00:00:00 2001 From: Caubet Serrabou Marc Date: Tue, 20 Aug 2019 14:09:53 +0200 Subject: [PATCH] Added Gromacs 2019 with GPU support --- MPI/gromacs/2019/variants | 2 ++ MPI/gromacs/build | 22 +++++++++++++++------- 2 files changed, 17 insertions(+), 7 deletions(-) create mode 100644 MPI/gromacs/2019/variants diff --git a/MPI/gromacs/2019/variants b/MPI/gromacs/2019/variants new file mode 100644 index 0000000..2931282 --- /dev/null +++ b/MPI/gromacs/2019/variants @@ -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 + diff --git a/MPI/gromacs/build b/MPI/gromacs/build index ec1db42..f3f0d7e 100755 --- a/MPI/gromacs/build +++ b/MPI/gromacs/build @@ -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" }