Remove excessive H2D and D2H copies of velocities when update is offloaded

[alexxy/gromacs.git] / src / gromacs / taskassignment / decidegpuusage.cpp

diff --git a/src/gromacs/taskassignment/decidegpuusage.cpp b/src/gromacs/taskassignment/decidegpuusage.cpp
index 67063ff85807e6e33489342d4d0c8351a0edb18c..fbf0df5c322a22b14a7d7260d71424cc449fcfcd 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -501,7 +501,8 @@ bool decideWhetherToUseGpuForUpdate(bool              isDomainDecomposition,
                                     const MDAtoms    &mdatoms,
                                     bool              useEssentialDynamics,
                                     bool              doOrientationRestraints,
-                                    bool              doDistanceRestraints)
+                                    bool              doDistanceRestraints,
+                                    bool              useReplicaExchange)
 {
     if (updateTarget == TaskTarget::Cpu)
     {
@@ -565,6 +566,10 @@ bool decideWhetherToUseGpuForUpdate(bool              isDomainDecomposition,
     {
         errorMessage += "Free energy perturbations are not supported.\n";
     }
+    if (useReplicaExchange)
+    {
+        errorMessage += "Replica exchange simulations are not supported.\n";
+    }
     if (!errorMessage.empty())
     {
         if (updateTarget == TaskTarget::Gpu)