Two sets of coefficients for Coulomb FEP PME on GPU

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

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index c9315bfc5cbb97e4cefe9b882f940d553df872f0..b90bc9aea50cf0cafa4a174e934731c015eaf20a 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -812,7 +812,7 @@ int Mdrunner::mdrunner()
                     hw_opt.nthreads_tmpi);
             useGpuForPme = decideWhetherToUseGpusForPmeWithThreadMpi(
                     useGpuForNonbonded, pmeTarget, gpuIdsToUse, userGpuTaskAssignment, *hwinfo,
-                    *inputrec, mtop, hw_opt.nthreads_tmpi, domdecOptions.numPmeRanks);
+                    *inputrec, hw_opt.nthreads_tmpi, domdecOptions.numPmeRanks);
         }
         GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 
@@ -878,7 +878,7 @@ int Mdrunner::mdrunner()
                 nonbondedTarget, userGpuTaskAssignment, emulateGpuNonbonded, canUseGpuForNonbonded,
                 gpuAccelerationOfNonbondedIsUseful(mdlog, *inputrec, !GMX_THREAD_MPI), gpusWereDetected);
         useGpuForPme = decideWhetherToUseGpusForPme(
-                useGpuForNonbonded, pmeTarget, userGpuTaskAssignment, *hwinfo, *inputrec, mtop,
+                useGpuForNonbonded, pmeTarget, userGpuTaskAssignment, *hwinfo, *inputrec,
                 cr->sizeOfDefaultCommunicator, domdecOptions.numPmeRanks, gpusWereDetected);
         auto canUseGpuForBonded = buildSupportsGpuBondeds(nullptr)
                                   && inputSupportsGpuBondeds(*inputrec, mtop, nullptr);