Make the message why GPU bondeds are not available more clear

Closes #3728

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 4e27012f621aa242889bfc95532f482da32bc511..d43fe4fd8af94cd492cf34f342f4efeac3024e40 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -897,12 +897,9 @@ int Mdrunner::mdrunner()
         useGpuForPme = decideWhetherToUseGpusForPme(
                 useGpuForNonbonded, pmeTarget, userGpuTaskAssignment, *hwinfo, *inputrec,
                 cr->sizeOfDefaultCommunicator, domdecOptions.numPmeRanks, gpusWereDetected);
-        auto canUseGpuForBonded = buildSupportsGpuBondeds(nullptr)
-                                  && inputSupportsGpuBondeds(*inputrec, mtop, nullptr);
-        useGpuForBonded = decideWhetherToUseGpusForBonded(
-                useGpuForNonbonded, useGpuForPme, bondedTarget, canUseGpuForBonded,
-                EVDW_PME(inputrec->vdwtype), EEL_PME_EWALD(inputrec->coulombtype),
-                domdecOptions.numPmeRanks, gpusWereDetected);
+        useGpuForBonded = decideWhetherToUseGpusForBonded(useGpuForNonbonded, useGpuForPme,
+                                                          bondedTarget, *inputrec, mtop,
+                                                          domdecOptions.numPmeRanks, gpusWereDetected);
     }
     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 

diff --git a/src/gromacs/taskassignment/decidegpuusage.cpp b/src/gromacs/taskassignment/decidegpuusage.cpp
index eb88b85d87d8be21e11694a5df8abff2995b6c48..91f0eb4720fe8aba7f75c3152aa714ab65cadc42 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -57,6 +57,7 @@
 #include "gromacs/hardware/detecthardware.h"
 #include "gromacs/hardware/hardwaretopology.h"
 #include "gromacs/hardware/hw_info.h"
+#include "gromacs/listed_forces/gpubonded.h"
 #include "gromacs/mdlib/gmx_omp_nthreads.h"
 #include "gromacs/mdlib/update_constrain_gpu.h"
 #include "gromacs/mdtypes/commrec.h"
@@ -458,27 +459,36 @@ PmeRunMode determinePmeRunMode(const bool useGpuForPme, const TaskTarget& pmeFft
     }
 }
 
-bool decideWhetherToUseGpusForBonded(const bool       useGpuForNonbonded,
-                                     const bool       useGpuForPme,
-                                     const TaskTarget bondedTarget,
-                                     const bool       canUseGpuForBonded,
-                                     const bool       usingLJPme,
-                                     const bool       usingElecPmeOrEwald,
-                                     const int        numPmeRanksPerSimulation,
-                                     const bool       gpusWereDetected)
+bool decideWhetherToUseGpusForBonded(bool              useGpuForNonbonded,
+                                     bool              useGpuForPme,
+                                     TaskTarget        bondedTarget,
+                                     const t_inputrec& inputrec,
+                                     const gmx_mtop_t& mtop,
+                                     int               numPmeRanksPerSimulation,
+                                     bool              gpusWereDetected)
 {
     if (bondedTarget == TaskTarget::Cpu)
     {
         return false;
     }
 
-    if (!canUseGpuForBonded)
+    std::string errorMessage;
+
+    if (!buildSupportsGpuBondeds(&errorMessage))
     {
         if (bondedTarget == TaskTarget::Gpu)
         {
-            GMX_THROW(InconsistentInputError(
-                    "Bonded interactions on the GPU were required, but not supported for these "
-                    "simulation settings. Change your settings, or do not require using GPUs."));
+            GMX_THROW(InconsistentInputError(errorMessage.c_str()));
+        }
+
+        return false;
+    }
+
+    if (!inputSupportsGpuBondeds(inputrec, mtop, &errorMessage))
+    {
+        if (bondedTarget == TaskTarget::Gpu)
+        {
+            GMX_THROW(InconsistentInputError(errorMessage.c_str()));
         }
 
         return false;
@@ -514,7 +524,8 @@ bool decideWhetherToUseGpusForBonded(const bool       useGpuForNonbonded,
     // Note that here we assume that the auto setting of PME ranks will not
     // choose seperate PME ranks when nonBonded are assigned to the GPU.
     bool usingOurCpuForPmeOrEwald =
-            (usingLJPme || (usingElecPmeOrEwald && !useGpuForPme && numPmeRanksPerSimulation <= 0));
+            (EVDW_PME(inputrec.vdwtype)
+             || (EEL_PME_EWALD(inputrec.coulombtype) && !useGpuForPme && numPmeRanksPerSimulation <= 0));
 
     return gpusWereDetected && usingOurCpuForPmeOrEwald;
 }

diff --git a/src/gromacs/taskassignment/decidegpuusage.h b/src/gromacs/taskassignment/decidegpuusage.h
index 7dd6ae9b3008fd451dae97f4615f9e33085cb6d7..b5fd83907fae8e834cfb18bd137a20ef8ea5b210 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.h
+++ b/src/gromacs/taskassignment/decidegpuusage.h
@@ -247,9 +247,8 @@ PmeRunMode determinePmeRunMode(bool useGpuForPme, const TaskTarget& pmeFftTarget
  * \param[in]  useGpuForNonbonded        Whether GPUs will be used for nonbonded interactions.
  * \param[in]  useGpuForPme              Whether GPUs will be used for PME interactions.
  * \param[in]  bondedTarget              The user's choice for mdrun -bonded for where to assign tasks.
- * \param[in]  canUseGpuForBonded        Whether the bonded interactions can run on a GPU
- * \param[in]  usingLJPme                Whether Vdw interactions use LJ-PME.
- * \param[in]  usingElecPmeOrEwald       Whether a PME or Ewald type method is used for electrostatics.
+ * \param[in]  inputrec                  The user input.
+ * \param[in]  mtop                      The global topology.
  * \param[in]  numPmeRanksPerSimulation  The number of PME ranks in each simulation, can be -1 for auto.
  * \param[in]  gpusWereDetected          Whether compatible GPUs were detected on any node.
  *
@@ -257,14 +256,13 @@ PmeRunMode determinePmeRunMode(bool useGpuForPme, const TaskTarget& pmeFftTarget
  *
  * \throws     std::bad_alloc          If out of memory
  *             InconsistentInputError  If the user requirements are inconsistent. */
-bool decideWhetherToUseGpusForBonded(bool       useGpuForNonbonded,
-                                     bool       useGpuForPme,
-                                     TaskTarget bondedTarget,
-                                     bool       canUseGpuForBonded,
-                                     bool       usingLJPme,
-                                     bool       usingElecPmeOrEwald,
-                                     int        numPmeRanksPerSimulation,
-                                     bool       gpusWereDetected);
+bool decideWhetherToUseGpusForBonded(bool              useGpuForNonbonded,
+                                     bool              useGpuForPme,
+                                     TaskTarget        bondedTarget,
+                                     const t_inputrec& inputrec,
+                                     const gmx_mtop_t& mtop,
+                                     int               numPmeRanksPerSimulation,
+                                     bool              gpusWereDetected);
 
 /*! \brief Decide whether to use GPU for update.
  *