Revert "CUDA nightly fail: Dirty hack"

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

diff --git a/src/gromacs/mdrun/mimic.cpp b/src/gromacs/mdrun/mimic.cpp
index d232621817b95097b149d488279b05d81ea9b398..e5ccee65e25322564d4171d6432cd7811df5344c 100644 (file)
--- a/src/gromacs/mdrun/mimic.cpp
+++ b/src/gromacs/mdrun/mimic.cpp
@@ -114,6 +114,7 @@
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/mdtypes/mdrunoptions.h"
 #include "gromacs/mdtypes/observableshistory.h"
+#include "gromacs/mdtypes/simulation_workload.h"
 #include "gromacs/mdtypes/state.h"
 #include "gromacs/mimic/communicator.h"
 #include "gromacs/mimic/utilities.h"
@@ -131,7 +132,6 @@
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/logger.h"
 #include "gromacs/utility/real.h"
-#include "gromacs/utility/smalloc.h"
 
 #include "legacysimulator.h"
 #include "replicaexchange.h"
@@ -238,7 +238,8 @@ void gmx::LegacySimulator::do_mimic()
 
     /* Check for polarizable models and flexible constraints */
     shellfc = init_shell_flexcon(fplog, top_global, constr ? constr->numFlexibleConstraints() : 0,
-                                 ir->nstcalcenergy, DOMAINDECOMP(cr));
+                                 ir->nstcalcenergy, DOMAINDECOMP(cr),
+                                 runScheduleWork->simulationWork.useGpuPme);
 
     {
         double io = compute_io(ir, top_global->natoms, *groups, energyOutput.numEnergyTerms(), 1);