From 4557203ba32fce82958212b00c7a937b59e489be Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Thu, 13 Jun 2024 09:37:32 +0200 Subject: [PATCH] gmx2024 config added more docs --- patches/gromacs-2024.2.config | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/patches/gromacs-2024.2.config b/patches/gromacs-2024.2.config index f69d5800af..cb69f9e0f7 100644 --- a/patches/gromacs-2024.2.config +++ b/patches/gromacs-2024.2.config @@ -10,6 +10,11 @@ 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. +PLUMED is not compatible with the internal multi-threading implementation of GROMACS so you need +to configure gromacs as + +cmake -DGMX_THREAD_MPI=OFF and add -DGMX_MPI=ON if you want to use MPI. + 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: