Disable GPU update in the presence of frozen atoms

[alexxy/gromacs.git] / src / gromacs / mdrun / runner.cpp

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index f5ebb604bbea6d155c4d89377f14734862a5edb4..2a5a7c2fe88cb93e61e4f4e8ffeb9233ea92f3c3 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -1240,12 +1240,13 @@ int Mdrunner::mdrunner()
     try
     {
         const bool useUpdateGroups = cr->dd ? ddUsesUpdateGroups(*cr->dd) : false;
+        const bool haveFrozenAtoms = inputrecFrozenAtoms(inputrec.get());
 
         useGpuForUpdate = decideWhetherToUseGpuForUpdate(
                 useDomainDecomposition, useUpdateGroups, pmeRunMode, domdecOptions.numPmeRanks > 0,
                 useGpuForNonbonded, updateTarget, gpusWereDetected, *inputrec, mtop,
                 doEssentialDynamics, gmx_mtop_ftype_count(mtop, F_ORIRES) > 0,
-                replExParams.exchangeInterval > 0, doRerun, devFlags, mdlog);
+                replExParams.exchangeInterval > 0, haveFrozenAtoms, doRerun, devFlags, mdlog);
     }
     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR