From 08c8769fb644217cc1099be35a500d3915658db3 Mon Sep 17 00:00:00 2001 From: Caubet Serrabou Marc Date: Fri, 23 Aug 2019 11:20:13 +0200 Subject: [PATCH] Added Gromacs 2019 with GPU support --- MPI/gromacs/2019/variants | 3 +-- MPI/gromacs/build | 9 +++++++-- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/MPI/gromacs/2019/variants b/MPI/gromacs/2019/variants index 2931282..615c96b 100644 --- a/MPI/gromacs/2019/variants +++ b/MPI/gromacs/2019/variants @@ -1,2 +1 @@ -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 - +gromacs/2019.3_sp unstable gcc/7.4.0 openmpi/4.0.1 cuda/10.0.130 Python/2.7.16 b:cmake/3.14.0 diff --git a/MPI/gromacs/build b/MPI/gromacs/build index f3f0d7e..ce115b5 100755 --- a/MPI/gromacs/build +++ b/MPI/gromacs/build @@ -1,15 +1,20 @@ -#!/usr/bin/env modbuild +#!/usr/bin/env modbuild pbuild::set_download_url "http://ftp.gromacs.org/pub/$P/$P-${V_PKG}.tar.gz" pbuild::add_to_group 'MPI' -pbuild::install_docfiles ACKNOWLEDGMENTS COPYING MANIFEST README.txt +if (( V_MAJOR <= 2018 )); then + pbuild::install_docfiles ACKNOWLEDGMENTS COPYING MANIFEST README.txt +else + pbuild::install_docfiles AUTHORS COPYING README +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"