Disable PME Mixed mode with FEP

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

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 8d19c598c2a03a6baf8aa6a3b940af7ea1badd16..423a90905cbb3eb86779f38271287c9ee0df3912 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -815,8 +815,8 @@ int Mdrunner::mdrunner()
                     gpuAccelerationOfNonbondedIsUseful(mdlog, *inputrec, GMX_THREAD_MPI),
                     hw_opt.nthreads_tmpi);
             useGpuForPme = decideWhetherToUseGpusForPmeWithThreadMpi(
-                    useGpuForNonbonded, pmeTarget, numDevicesToUse, userGpuTaskAssignment, *hwinfo_,
-                    *inputrec, hw_opt.nthreads_tmpi, domdecOptions.numPmeRanks);
+                    useGpuForNonbonded, pmeTarget, pmeFftTarget, numDevicesToUse, userGpuTaskAssignment,
+                    *hwinfo_, *inputrec, hw_opt.nthreads_tmpi, domdecOptions.numPmeRanks);
         }
         GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 
@@ -891,8 +891,8 @@ int Mdrunner::mdrunner()
                 nonbondedTarget, userGpuTaskAssignment, emulateGpuNonbonded, canUseGpuForNonbonded,
                 gpuAccelerationOfNonbondedIsUseful(mdlog, *inputrec, !GMX_THREAD_MPI), gpusWereDetected);
         useGpuForPme = decideWhetherToUseGpusForPme(
-                useGpuForNonbonded, pmeTarget, userGpuTaskAssignment, *hwinfo_, *inputrec,
-                cr->sizeOfDefaultCommunicator, domdecOptions.numPmeRanks, gpusWereDetected);
+                useGpuForNonbonded, pmeTarget, pmeFftTarget, userGpuTaskAssignment, *hwinfo_,
+                *inputrec, cr->sizeOfDefaultCommunicator, domdecOptions.numPmeRanks, gpusWereDetected);
         useGpuForBonded = decideWhetherToUseGpusForBonded(useGpuForNonbonded, useGpuForPme,
                                                           bondedTarget, *inputrec, mtop,
                                                           domdecOptions.numPmeRanks, gpusWereDetected);