From 8d7e1481e08b56442edae646a3cac3f8e1a6c87d Mon Sep 17 00:00:00 2001 From: Carlo Camilloni <carlo.camilloni@gmail.com> Date: Tue, 20 Sep 2016 10:19:04 +0200 Subject: [PATCH] gmx patches: added notes on how to compile gromacs with plumed static libraries --- patches/gromacs-2016.config | 6 ++++++ patches/gromacs-5.1.4.config | 6 ++++++ 2 files changed, 12 insertions(+) diff --git a/patches/gromacs-2016.config b/patches/gromacs-2016.config index 03f65f9e1..ef1f89565 100644 --- a/patches/gromacs-2016.config +++ b/patches/gromacs-2016.config @@ -11,6 +11,12 @@ cat << EOF PLUMED can be incorporated into gromacs using the standard patching procedure. Patching must be done in the gromacs root directory _before_ the cmake command is invoked. +On clusters you may want to patch gromacs using the static version of plumed, in this case +building gromacs can result in multiple errors. One possible solution is to configure gromacs +with these additional options: + +cmake -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON + To enable PLUMED in a gromacs simulation one should use mdrun with an extra -plumed flag. The flag can be used to specify the name of the PLUMED input file, e.g.: diff --git a/patches/gromacs-5.1.4.config b/patches/gromacs-5.1.4.config index 97adeda47..ae65d400e 100644 --- a/patches/gromacs-5.1.4.config +++ b/patches/gromacs-5.1.4.config @@ -10,6 +10,12 @@ cat << EOF PLUMED can be incorporated into gromacs using the standard patching procedure. Patching must be done in the gromacs root directory _before_ the cmake command is invoked. +On clusters you may want to patch gromacs using the static version of plumed, in this case +building gromacs can result in multiple errors. One possible solution is to configure gromacs +with these additional options: + +cmake -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON + To enable PLUMED in a gromacs simulation one should use mdrun with an extra -plumed flag. The flag can be used to specify the name of the PLUMED input file, e.g.: -- GitLab