Set update to run on GPU by default if possible

Change-Id: I1a2052968c8d8dd8020744bf15f974bc0d92a6ef

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index fd9700e4536e51dadeca872f0c79849edfe59eaf..7ce0a14071a2292a737eb096f13ae89147d5065e 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -175,8 +175,6 @@ struct DevelopmentFeatureFlags
     //! True if the Buffer ops development feature is enabled
     // TODO: when the trigger of the buffer ops offload is fully automated this should go away
     bool enableGpuBufferOps = false;
-    //! If true, forces 'mdrun -update auto' default to 'gpu'
-    bool forceGpuUpdateDefaultOn = false;
     //! True if the GPU halo exchange development feature is enabled
     bool enableGpuHaloExchange = false;
     //! True if the PME PP direct communication GPU development feature is enabled
@@ -211,7 +209,6 @@ static DevelopmentFeatureFlags manageDevelopmentFeatures(const gmx::MDLogger& md
 #pragma GCC diagnostic ignored "-Wunused-result"
     devFlags.enableGpuBufferOps = (getenv("GMX_USE_GPU_BUFFER_OPS") != nullptr)
                                   && (GMX_GPU == GMX_GPU_CUDA) && useGpuForNonbonded;
-    devFlags.forceGpuUpdateDefaultOn = (getenv("GMX_FORCE_UPDATE_DEFAULT_GPU") != nullptr);
     devFlags.enableGpuHaloExchange =
             (getenv("GMX_GPU_DD_COMMS") != nullptr && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA));
     devFlags.enableGpuPmePPComm =
@@ -255,15 +252,6 @@ static DevelopmentFeatureFlags manageDevelopmentFeatures(const gmx::MDLogger& md
         }
     }
 
-    if (devFlags.forceGpuUpdateDefaultOn)
-    {
-        GMX_LOG(mdlog.warning)
-                .asParagraph()
-                .appendTextFormatted(
-                        "NOTE: This run will default to '-update gpu' as requested by the "
-                        "GMX_FORCE_UPDATE_DEFAULT_GPU environment variable.");
-    }
-
     if (devFlags.enableGpuPmePPComm)
     {
         if (pmeRunMode == PmeRunMode::GPU)
@@ -908,8 +896,8 @@ int Mdrunner::mdrunner()
     try
     {
         useGpuForUpdate = decideWhetherToUseGpuForUpdate(
-                devFlags.forceGpuUpdateDefaultOn, useDomainDecomposition, useGpuForPme,
-                useGpuForNonbonded, updateTarget, gpusWereDetected, *inputrec, mtop, doEssentialDynamics,
+                useDomainDecomposition, useGpuForPme, useGpuForNonbonded, updateTarget,
+                gpusWereDetected, *inputrec, mtop, doEssentialDynamics,
                 gmx_mtop_ftype_count(mtop, F_ORIRES) > 0, replExParams.exchangeInterval > 0);
     }
     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR

diff --git a/src/gromacs/taskassignment/decidegpuusage.cpp b/src/gromacs/taskassignment/decidegpuusage.cpp
index 0cd35168ea4d06ead164088b725bce17c6a22de4..a83b2b82e04324f7fc3048a9719c7c439ef194cd 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -488,8 +488,7 @@ bool decideWhetherToUseGpusForBonded(const bool       useGpuForNonbonded,
     return gpusWereDetected && usingOurCpuForPmeOrEwald;
 }
 
-bool decideWhetherToUseGpuForUpdate(const bool        forceGpuUpdateDefaultOn,
-                                    const bool        isDomainDecomposition,
+bool decideWhetherToUseGpuForUpdate(const bool        isDomainDecomposition,
                                     const bool        useGpuForPme,
                                     const bool        useGpuForNonbonded,
                                     const TaskTarget  updateTarget,
@@ -602,8 +601,7 @@ bool decideWhetherToUseGpuForUpdate(const bool        forceGpuUpdateDefaultOn,
         return false;
     }
 
-    return ((forceGpuUpdateDefaultOn && updateTarget == TaskTarget::Auto)
-            || (updateTarget == TaskTarget::Gpu));
+    return true;
 }
 
 } // namespace gmx

diff --git a/src/gromacs/taskassignment/decidegpuusage.h b/src/gromacs/taskassignment/decidegpuusage.h
index 5bbc1b231c97081b8a1c27a0d5d08c932f640162..08ff410b406fd6e389543665cfce7abee9cebbfd 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.h
+++ b/src/gromacs/taskassignment/decidegpuusage.h
@@ -231,7 +231,6 @@ bool decideWhetherToUseGpusForBonded(bool       useGpuForNonbonded,
 
 /*! \brief Decide whether to use GPU for update.
  *
- * \param[in]  forceGpuUpdateDefaultOn   If the update should be offloaded by default.
  * \param[in]  isDomainDecomposition     Whether there more than one domain.
  * \param[in]  useGpuForPme              Whether GPUs will be used for PME interactions.
  * \param[in]  useGpuForNonbonded        Whether GPUs will be used for nonbonded interactions.
@@ -247,8 +246,7 @@ bool decideWhetherToUseGpusForBonded(bool       useGpuForNonbonded,
  * \throws     std::bad_alloc            If out of memory
  *             InconsistentInputError    If the user requirements are inconsistent.
  */
-bool decideWhetherToUseGpuForUpdate(bool              forceGpuUpdateDefaultOn,
-                                    bool              isDomainDecomposition,
+bool decideWhetherToUseGpuForUpdate(bool              isDomainDecomposition,
                                     bool              useGpuForPme,
                                     bool              useGpuForNonbonded,
                                     TaskTarget        updateTarget,