Check q perturbation when PME on GPU is tested

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

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 5f19274056ce3948553650aaa72abd65bf614a30..46201786c9ca3b3e9c5a46f554a90db7d4f99e3f 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -561,7 +561,7 @@ int Mdrunner::mdrunner()
                     inputrec->cutoff_scheme == ecutsVERLET,
                     gpuAccelerationOfNonbondedIsUseful(mdlog, inputrec, GMX_THREAD_MPI),
                     hw_opt.nthreads_tmpi);
-            auto canUseGpuForPme   = pme_gpu_supports_build(nullptr) && pme_gpu_supports_input(inputrec, nullptr);
+            auto canUseGpuForPme   = pme_gpu_supports_build(nullptr) && pme_gpu_supports_input(*inputrec, mtop, nullptr);
             useGpuForPme = decideWhetherToUseGpusForPmeWithThreadMpi
                     (useGpuForNonbonded, pmeTarget, gpuIdsToUse, userGpuTaskAssignment,
                     canUseGpuForPme, hw_opt.nthreads_tmpi, domdecOptions.numPmeRanks);
@@ -623,7 +623,7 @@ int Mdrunner::mdrunner()
                                                                 emulateGpuNonbonded, inputrec->cutoff_scheme == ecutsVERLET,
                                                                 gpuAccelerationOfNonbondedIsUseful(mdlog, inputrec, !GMX_THREAD_MPI),
                                                                 gpusWereDetected);
-        auto canUseGpuForPme   = pme_gpu_supports_build(nullptr) && pme_gpu_supports_input(inputrec, nullptr);
+        auto canUseGpuForPme   = pme_gpu_supports_build(nullptr) && pme_gpu_supports_input(*inputrec, mtop, nullptr);
         useGpuForPme = decideWhetherToUseGpusForPme(useGpuForNonbonded, pmeTarget, userGpuTaskAssignment,
                                                     canUseGpuForPme, cr->nnodes, domdecOptions.numPmeRanks,
                                                     gpusWereDetected);