updated gromacs 2020 patch to give an error

if plumed and modular simulator are used together
plumed · Nov 5, 2020 · 314859a · 314859a · PlumedBot · Nov 5, 2020
1 parent 46b2412
commit 314859a
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Showing 2 changed files with 3 additions and 2 deletions.
diff --git 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
@@ -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