Improved diagnostics when PME cannot run on GPUs

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

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 110c9e3c3720b31a89c1e9317dd674f2383000cd..ae158a4984deefd1d61ca9e2a912143db1c75e05 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2011,2012,2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2011,2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -621,10 +621,9 @@ int Mdrunner::mdrunner()
                     inputrec->cutoff_scheme == ecutsVERLET,
                     gpuAccelerationOfNonbondedIsUseful(mdlog, inputrec, GMX_THREAD_MPI),
                     hw_opt.nthreads_tmpi);
-            auto canUseGpuForPme   = pme_gpu_supports_build(*hwinfo, nullptr) && pme_gpu_supports_input(*inputrec, mtop, nullptr);
             useGpuForPme = decideWhetherToUseGpusForPmeWithThreadMpi
                     (useGpuForNonbonded, pmeTarget, gpuIdsToUse, userGpuTaskAssignment,
-                    canUseGpuForPme, hw_opt.nthreads_tmpi, domdecOptions.numPmeRanks);
+                    *hwinfo, *inputrec, mtop, hw_opt.nthreads_tmpi, domdecOptions.numPmeRanks);
 
         }
         GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
@@ -692,9 +691,9 @@ int Mdrunner::mdrunner()
                                                                 usingVerletScheme,
                                                                 gpuAccelerationOfNonbondedIsUseful(mdlog, inputrec, !GMX_THREAD_MPI),
                                                                 gpusWereDetected);
-        auto canUseGpuForPme   = pme_gpu_supports_build(*hwinfo, nullptr) && pme_gpu_supports_input(*inputrec, mtop, nullptr);
         useGpuForPme = decideWhetherToUseGpusForPme(useGpuForNonbonded, pmeTarget, userGpuTaskAssignment,
-                                                    canUseGpuForPme, cr->nnodes, domdecOptions.numPmeRanks,
+                                                    *hwinfo, *inputrec, mtop,
+                                                    cr->nnodes, domdecOptions.numPmeRanks,
                                                     gpusWereDetected);
         auto canUseGpuForBonded = buildSupportsGpuBondeds(nullptr) && inputSupportsGpuBondeds(*inputrec, mtop, nullptr);
         useGpuForBonded =