Merge branch release-2019

[alexxy/gromacs.git] / src / gromacs / taskassignment / decidegpuusage.cpp

diff --git a/src/gromacs/taskassignment/decidegpuusage.cpp b/src/gromacs/taskassignment/decidegpuusage.cpp
index 4488f8d5893dc47df9cbda9e294669a9b52c2ec0..b10f236a1e61247a3d2e771e00780fab42083120 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 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.
@@ -105,6 +105,7 @@ decideWhetherToUseGpusForNonbondedWithThreadMpi(const TaskTarget          nonbon
                                                 const std::vector<int>   &gpuIdsToUse,
                                                 const std::vector<int>   &userGpuTaskAssignment,
                                                 const EmulateGpuNonbonded emulateGpuNonbonded,
+                                                const bool                buildSupportsNonbondedOnGpu,
                                                 const bool                usingVerletScheme,
                                                 const bool                nonbondedOnGpuIsUseful,
                                                 const int                 numRanksPerSimulation)
@@ -113,7 +114,8 @@ decideWhetherToUseGpusForNonbondedWithThreadMpi(const TaskTarget          nonbon
     if (nonbondedTarget == TaskTarget::Cpu ||
         emulateGpuNonbonded == EmulateGpuNonbonded::Yes ||
         !usingVerletScheme ||
-        !nonbondedOnGpuIsUseful)
+        !nonbondedOnGpuIsUseful ||
+        !buildSupportsNonbondedOnGpu)
     {
         // If the user required NB on GPUs, we issue an error later.
         return false;
@@ -235,6 +237,7 @@ decideWhetherToUseGpusForPmeWithThreadMpi(const bool              useGpuForNonbo
 bool decideWhetherToUseGpusForNonbonded(const TaskTarget           nonbondedTarget,
                                         const std::vector<int>    &userGpuTaskAssignment,
                                         const EmulateGpuNonbonded  emulateGpuNonbonded,
+                                        const bool                 buildSupportsNonbondedOnGpu,
                                         const bool                 usingVerletScheme,
                                         const bool                 nonbondedOnGpuIsUseful,
                                         const bool                 gpusWereDetected)
@@ -251,6 +254,15 @@ bool decideWhetherToUseGpusForNonbonded(const TaskTarget           nonbondedTarg
         return false;
     }
 
+    if (!buildSupportsNonbondedOnGpu && nonbondedTarget == TaskTarget::Gpu)
+    {
+        GMX_THROW(InconsistentInputError
+                      ("Nonbonded interactions on the GPU were requested with -nb gpu, "
+                      "but the GROMACS binary has been built without GPU support. "
+                      "Either run without selecting GPU options, or recompile GROMACS "
+                      "with GPU support enabled"));
+    }
+
     // TODO refactor all these TaskTarget::Gpu checks into one place?
     // e.g. use a subfunction that handles only the cases where
     // TaskTargets are not Cpu?