Move bNonbonded flag from t_forcerec to SimulationWorkload

[alexxy/gromacs.git] / src / gromacs / nbnxm / nbnxm_setup.cpp

diff --git a/src/gromacs/nbnxm/nbnxm_setup.cpp b/src/gromacs/nbnxm/nbnxm_setup.cpp
index bcb0b7d92686ce35f54152d615c170e9c3472061..74086df3dea8b21e94ca2da97fdf639d1ece69ea 100644 (file)
--- a/src/gromacs/nbnxm/nbnxm_setup.cpp
+++ b/src/gromacs/nbnxm/nbnxm_setup.cpp
@@ -238,8 +238,7 @@ static KernelSetup pick_nbnxn_kernel(const gmx::MDLogger&     mdlog,
                                      gmx_bool                 use_simd_kernels,
                                      const gmx_hw_info_t&     hardwareInfo,
                                      const NonbondedResource& nonbondedResource,
-                                     const t_inputrec*        ir,
-                                     gmx_bool                 bDoNonbonded)
+                                     const t_inputrec*        ir)
 {
     KernelSetup kernelSetup;
 
@@ -248,12 +247,7 @@ static KernelSetup pick_nbnxn_kernel(const gmx::MDLogger&     mdlog,
         kernelSetup.kernelType         = KernelType::Cpu8x8x8_PlainC;
         kernelSetup.ewaldExclusionType = EwaldExclusionType::DecidedByGpuModule;
 
-        if (bDoNonbonded)
-        {
-            GMX_LOG(mdlog.warning)
-                    .asParagraph()
-                    .appendText("Emulating a GPU run on the CPU (slow)");
-        }
+        GMX_LOG(mdlog.warning).asParagraph().appendText("Emulating a GPU run on the CPU (slow)");
     }
     else if (nonbondedResource == NonbondedResource::Gpu)
     {
@@ -273,25 +267,22 @@ static KernelSetup pick_nbnxn_kernel(const gmx::MDLogger&     mdlog,
         }
     }
 
-    if (bDoNonbonded)
+    GMX_LOG(mdlog.info)
+            .asParagraph()
+            .appendTextFormatted("Using %s %dx%d nonbonded short-range kernels",
+                                 lookup_kernel_name(kernelSetup.kernelType),
+                                 IClusterSizePerKernelType[kernelSetup.kernelType],
+                                 JClusterSizePerKernelType[kernelSetup.kernelType]);
+
+    if (KernelType::Cpu4x4_PlainC == kernelSetup.kernelType
+        || KernelType::Cpu8x8x8_PlainC == kernelSetup.kernelType)
     {
-        GMX_LOG(mdlog.info)
+        GMX_LOG(mdlog.warning)
                 .asParagraph()
-                .appendTextFormatted("Using %s %dx%d nonbonded short-range kernels",
-                                     lookup_kernel_name(kernelSetup.kernelType),
-                                     IClusterSizePerKernelType[kernelSetup.kernelType],
-                                     JClusterSizePerKernelType[kernelSetup.kernelType]);
-
-        if (KernelType::Cpu4x4_PlainC == kernelSetup.kernelType
-            || KernelType::Cpu8x8x8_PlainC == kernelSetup.kernelType)
-        {
-            GMX_LOG(mdlog.warning)
-                    .asParagraph()
-                    .appendTextFormatted(
-                            "WARNING: Using the slow %s kernels. This should\n"
-                            "not happen during routine usage on supported platforms.",
-                            lookup_kernel_name(kernelSetup.kernelType));
-        }
+                .appendTextFormatted(
+                        "WARNING: Using the slow %s kernels. This should\n"
+                        "not happen during routine usage on supported platforms.",
+                        lookup_kernel_name(kernelSetup.kernelType));
     }
 
     GMX_RELEASE_ASSERT(kernelSetup.kernelType != KernelType::NotSet
@@ -387,8 +378,8 @@ std::unique_ptr<nonbonded_verlet_t> init_nb_verlet(const gmx::MDLogger& mdlog,
         nonbondedResource = NonbondedResource::Cpu;
     }
 
-    Nbnxm::KernelSetup kernelSetup = pick_nbnxn_kernel(mdlog, fr->use_simd_kernels, hardwareInfo,
-                                                       nonbondedResource, ir, fr->bNonbonded);
+    Nbnxm::KernelSetup kernelSetup =
+            pick_nbnxn_kernel(mdlog, fr->use_simd_kernels, hardwareInfo, nonbondedResource, ir);
 
     const bool haveMultipleDomains = havePPDomainDecomposition(cr);