From 0b52dac4c6e0626553927ce1a67d0118fbc153ca Mon Sep 17 00:00:00 2001 From: Caubet Serrabou Marc Date: Thu, 18 Oct 2018 14:35:57 +0200 Subject: [PATCH] Gromacs 2018.3 MPI, remove Gromacs from SandBox --- MPI/gromacs/2018/variants | 2 ++ MPI/gromacs/build | 18 ++++++++++-------- MPI/gromacs/modulefile | 3 +-- SandBox/gromacs/build | 21 --------------------- SandBox/gromacs/files/variants | 3 --- SandBox/gromacs/modulefile | 18 ------------------ 6 files changed, 13 insertions(+), 52 deletions(-) create mode 100644 MPI/gromacs/2018/variants delete mode 100755 SandBox/gromacs/build delete mode 100644 SandBox/gromacs/files/variants delete mode 100644 SandBox/gromacs/modulefile diff --git a/MPI/gromacs/2018/variants b/MPI/gromacs/2018/variants new file mode 100644 index 0000000..725e70e --- /dev/null +++ b/MPI/gromacs/2018/variants @@ -0,0 +1,2 @@ +gromacs/2018.3_sp unstable gcc/8.2.0 openmpi/3.1.1 Python/2.7.14 b:cmake/3.9.6 +gromacs/2018.3_dp unstable gcc/8.2.0 openmpi/3.1.1 Python/2.7.14 b:cmake/3.9.6 diff --git a/MPI/gromacs/build b/MPI/gromacs/build index eaec276..ec1db42 100755 --- a/MPI/gromacs/build +++ b/MPI/gromacs/build @@ -3,17 +3,19 @@ pbuild::set_download_url "http://ftp.gromacs.org/pub/$P/$P-${V_PKG}.tar.gz" pbuild::add_to_group 'MPI' -pbuild::install_docfiles \ - AUTHORS \ - COPYING \ - README + +pbuild::install_docfiles ACKNOWLEDGMENTS COPYING MANIFEST README.txt pbuild::pre_configure() { pbuild::add_configure_args "-DCMAKE_BUILD_TYPE=RELEASE" pbuild::add_configure_args "-DGMX_MPI=on" - pbuild::add_configure_args "-DGMX_GPU=off" - pbuild::add_configure_args "-DGMX_SIMD=SSE2" + + if pbuild::use_flag dp ; then + pbuild::add_configure_args "-DGFMX_DOUBLE=on" + else # pbuild::use_flag sp + pbuild::add_configure_args "-DGFMX_DOUBLE=off" + fi + pbuild::add_configure_args "-DGMX_GPU=off" + # To remove: pbuild::add_configure_args "-DGMX_SIMD=SSE2" pbuild::add_configure_args "-DGMX_BUILD_OWN_FFTW=on" } - - diff --git a/MPI/gromacs/modulefile b/MPI/gromacs/modulefile index 8c57b45..2c86760 100644 --- a/MPI/gromacs/modulefile +++ b/MPI/gromacs/modulefile @@ -3,7 +3,7 @@ module-whatis "GROMACS is a versatile package to perform molecular dynamics" module-url "http://www.gromacs.org/" module-license "See PREFIX/share/doc/COPYING" -module-maintainer "Antonio Benedetto " +module-maintainer "Marc Caubet " module-help " GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of @@ -15,4 +15,3 @@ GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. " - diff --git a/SandBox/gromacs/build b/SandBox/gromacs/build deleted file mode 100755 index c0d261b..0000000 --- a/SandBox/gromacs/build +++ /dev/null @@ -1,21 +0,0 @@ -#!/usr/bin/env modbuild - -pbuild::set_download_url "http://ftp.gromacs.org/pub/$P/$P-${V_PKG}.tar.gz" - -pbuild::add_to_group 'SandBox' - -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" - - if pbuild::use_flag dp ; then - pbuild::add_configure_args "-DGFMX_DOUBLE=on" - fi - if pbuild::use_flag sp ; then - pbuild::add_configure_args "-DGFMX_DOUBLE=off" - fi - pbuild::add_configure_args "-DGMX_GPU=off" - pbuild::add_configure_args "-DGMX_BUILD_OWN_FFTW=on" -} diff --git a/SandBox/gromacs/files/variants b/SandBox/gromacs/files/variants deleted file mode 100644 index d05d535..0000000 --- a/SandBox/gromacs/files/variants +++ /dev/null @@ -1,3 +0,0 @@ -gromacs/2018.3_dp unstable gcc/8.2.0 openmpi/3.1.1 Python/2.7.14 b:cmake/3.9.6 -gromacs/2018.3_sp unstable gcc/8.2.0 openmpi/3.1.1 Python/2.7.14 b:cmake/3.9.6 - diff --git a/SandBox/gromacs/modulefile b/SandBox/gromacs/modulefile deleted file mode 100644 index c8d4b82..0000000 --- a/SandBox/gromacs/modulefile +++ /dev/null @@ -1,18 +0,0 @@ -#%Module1.0 - -module-whatis "GROMACS is a versatile package to perform molecular dynamics" -module-url "http://www.gromacs.org/" -module-license "See PREFIX/share/doc/COPYING" -module-maintainer "Marc Caubet " -module-help " -GROMACS is a versatile package to perform molecular dynamics, i.e. simulate -the Newtonian equations of motion for systems with hundreds to millions of -particles. - -It is primarily designed for biochemical molecules like proteins, lipids and -nucleic acids that have a lot of complicated bonded interactions, but since -GROMACS is extremely fast at calculating the nonbonded interactions (that -usually dominate simulations) many groups are also using it for research on -non-biological systems, e.g. polymers. -" -