Slight improvements to decideWhetherToUseGpuForUpdate(...)

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

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 2cc4d69b08e269d3ca79b914f8641ac4bb2912af..0a5dca3b8b52c6bd3ec14280c3d61ccb25b77b11 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -1562,10 +1562,10 @@ int Mdrunner::mdrunner()
                                                          updateTarget,
                                                          gpusWereDetected,
                                                          *inputrec,
-                                                         *mdAtoms,
+                                                         mdAtoms->mdatoms()->haveVsites,
                                                          doEssentialDynamics,
-                                                         fcd->orires.nr != 0,
-                                                         fcd->disres.nsystems != 0,
+                                                         gmx_mtop_ftype_count(mtop, F_ORIRES) > 0,
+                                                         gmx_mtop_ftype_count(mtop, F_DISRES) > 0,
                                                          replExParams.exchangeInterval > 0);
 
         const bool inputIsCompatibleWithModularSimulator = ModularSimulator::isInputCompatible(