Merge release-2021 into master

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

diff --git a/src/gromacs/taskassignment/decidegpuusage.cpp b/src/gromacs/taskassignment/decidegpuusage.cpp
index 36c4650f0649311fe23d213ec27e7a66f737e389..62010fe2697772148bdcdb604511933f4c06209b 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -157,6 +157,7 @@ bool decideWhetherToUseGpusForNonbondedWithThreadMpi(const TaskTarget        non
 
 bool decideWhetherToUseGpusForPmeWithThreadMpi(const bool              useGpuForNonbonded,
                                                const TaskTarget        pmeTarget,
+                                               const TaskTarget        pmeFftTarget,
                                                const int               numDevicesToUse,
                                                const std::vector<int>& userGpuTaskAssignment,
                                                const gmx_hw_info_t&    hardwareInfo,
@@ -168,8 +169,15 @@ bool decideWhetherToUseGpusForPmeWithThreadMpi(const bool              useGpuFor
     if ((pmeTarget == TaskTarget::Cpu) || !useGpuForNonbonded || !pme_gpu_supports_build(nullptr)
         || !pme_gpu_supports_hardware(hardwareInfo, nullptr) || !pme_gpu_supports_input(inputrec, nullptr))
     {
-        // PME can't run on a GPU. If the user required that, we issue
-        // an error later.
+        // PME can't run on a GPU. If the user required that, we issue an error later.
+        return false;
+    }
+
+    if (pmeFftTarget == TaskTarget::Cpu && !pme_gpu_mixed_mode_supports_input(inputrec, nullptr))
+    {
+        /* User requested PME FFT on CPU, but the current system is not compatible with Mixed mode,
+         * so we don't use GPUs at all.
+         * If the user had -pme gpu, we issue an error later. */
         return false;
     }
 
@@ -330,6 +338,7 @@ bool decideWhetherToUseGpusForNonbonded(const TaskTarget          nonbondedTarge
 
 bool decideWhetherToUseGpusForPme(const bool              useGpuForNonbonded,
                                   const TaskTarget        pmeTarget,
+                                  const TaskTarget        pmeFftTarget,
                                   const std::vector<int>& userGpuTaskAssignment,
                                   const gmx_hw_info_t&    hardwareInfo,
                                   const t_inputrec&       inputrec,
@@ -377,6 +386,16 @@ bool decideWhetherToUseGpusForPme(const bool              useGpuForNonbonded,
         }
         return false;
     }
+    if (pmeFftTarget == TaskTarget::Cpu && !pme_gpu_mixed_mode_supports_input(inputrec, &message))
+    {
+        /* User requested PME FFT on CPU, but the current system is not compatible with Mixed mode,
+         * so we don't use GPUs at all. */
+        if (pmeTarget == TaskTarget::Gpu)
+        {
+            GMX_THROW(NotImplementedError("Cannot compute PME interactions in Mixed mode, because " + message));
+        }
+        return false;
+    }
 
     if (pmeTarget == TaskTarget::Cpu)
     {