diff --git a/patches/gromacs-2020.4.diff/src/gromacs/mdrun/runner.cpp b/patches/gromacs-2020.4.diff/src/gromacs/mdrun/runner.cpp index 5b7a247063..06ed7efc03 100644 --- a/patches/gromacs-2020.4.diff/src/gromacs/mdrun/runner.cpp +++ b/patches/gromacs-2020.4.diff/src/gromacs/mdrun/runner.cpp @@ -1169,7 +1169,7 @@ int Mdrunner::mdrunner() } // The GPU update is decided here because we need to know whether the constraints or - // SETTLEs can span across the domain borders (i.e. whether or not update groups are + // SETTLEs can span accross the domain borders (i.e. whether or not update groups are // defined). This is only known after DD is initialized, hence decision on using GPU // update is done so late. try @@ -1591,6 +1591,7 @@ int Mdrunner::mdrunner() /* PLUMED */ if(plumedswitch){ + if(useModularSimulator) gmx_fatal(FARGS, "PLUMED is not yet compatible with GROMACS new modular simulator"); /* detect plumed API version */ int pversion=0; plumed_cmd(plumedmain,"getApiVersion",&pversion); diff --git a/patches/gromacs-2020.4.diff/src/gromacs/mdrun/runner.cpp.preplumed b/patches/gromacs-2020.4.diff/src/gromacs/mdrun/runner.cpp.preplumed index 5a52ddfb90..3c9def3eaa 100644 --- a/patches/gromacs-2020.4.diff/src/gromacs/mdrun/runner.cpp.preplumed +++ b/patches/gromacs-2020.4.diff/src/gromacs/mdrun/runner.cpp.preplumed @@ -1159,7 +1159,7 @@ int Mdrunner::mdrunner() } // The GPU update is decided here because we need to know whether the constraints or - // SETTLEs can span across the domain borders (i.e. whether or not update groups are + // SETTLEs can span accross the domain borders (i.e. whether or not update groups are // defined). This is only known after DD is initialized, hence decision on using GPU // update is done so late. try