Use DeviceBuffer in GPU update and NBNXM code

[alexxy/gromacs.git] / src / gromacs / mdlib / leapfrog_gpu.cu

diff --git a/src/gromacs/mdlib/leapfrog_gpu.cu b/src/gromacs/mdlib/leapfrog_gpu.cu
index 2f5b589870120960eb1b2c53e2c9f3393f1d06ff..75b1026cfc05059ad38a9e42ca68b365e4dabd70 100644 (file)
--- a/src/gromacs/mdlib/leapfrog_gpu.cu
+++ b/src/gromacs/mdlib/leapfrog_gpu.cu
@@ -57,6 +57,7 @@
 
 #include "gromacs/gpu_utils/cudautils.cuh"
 #include "gromacs/gpu_utils/devicebuffer.h"
+#include "gromacs/gpu_utils/typecasts.cuh"
 #include "gromacs/gpu_utils/vectype_ops.cuh"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdtypes/group.h"
@@ -237,10 +238,10 @@ inline auto selectLeapFrogKernelPtr(bool                doTemperatureScaling,
     return kernelPtr;
 }
 
-void LeapFrogGpu::integrate(const DeviceBuffer<float3>        d_x,
-                            DeviceBuffer<float3>              d_xp,
-                            DeviceBuffer<float3>              d_v,
-                            const DeviceBuffer<float3>        d_f,
+void LeapFrogGpu::integrate(DeviceBuffer<Float3>              d_x,
+                            DeviceBuffer<Float3>              d_xp,
+                            DeviceBuffer<Float3>              d_v,
+                            const DeviceBuffer<Float3>        d_f,
                             const real                        dt,
                             const bool                        doTemperatureScaling,
                             gmx::ArrayRef<const t_grp_tcstat> tcstat,
@@ -283,20 +284,22 @@ void LeapFrogGpu::integrate(const DeviceBuffer<float3>        d_x,
                        "Fully anisotropic Parrinello-Rahman pressure coupling is not yet supported "
                        "in GPU version of Leap-Frog integrator.");
             prVelocityScalingMatrixDiagonal_ =
-                    make_float3(dtPressureCouple * prVelocityScalingMatrix[XX][XX],
-                                dtPressureCouple * prVelocityScalingMatrix[YY][YY],
-                                dtPressureCouple * prVelocityScalingMatrix[ZZ][ZZ]);
+                    Float3{ dtPressureCouple * prVelocityScalingMatrix[XX][XX],
+                            dtPressureCouple * prVelocityScalingMatrix[YY][YY],
+                            dtPressureCouple * prVelocityScalingMatrix[ZZ][ZZ] };
         }
         kernelPtr = selectLeapFrogKernelPtr(doTemperatureScaling, numTempScaleValues_, prVelocityScalingType);
     }
 
+    // Checking the buffer types against the kernel argument types
+    static_assert(sizeof(*d_inverseMasses_) == sizeof(float));
     const auto kernelArgs = prepareGpuKernelArguments(kernelPtr,
                                                       kernelLaunchConfig_,
                                                       &numAtoms_,
-                                                      &d_x,
-                                                      &d_xp,
-                                                      &d_v,
-                                                      &d_f,
+                                                      asFloat3Pointer(&d_x),
+                                                      asFloat3Pointer(&d_xp),
+                                                      asFloat3Pointer(&d_v),
+                                                      asFloat3Pointer(&d_f),
                                                       &d_inverseMasses_,
                                                       &dt,
                                                       &d_lambdas_,
@@ -345,7 +348,7 @@ void LeapFrogGpu::set(const int numAtoms, const real* inverseMasses, const unsig
     reallocateDeviceBuffer(
             &d_inverseMasses_, numAtoms_, &numInverseMasses_, &numInverseMassesAlloc_, deviceContext_);
     copyToDeviceBuffer(
-            &d_inverseMasses_, (float*)inverseMasses, 0, numAtoms_, deviceStream_, GpuApiCallBehavior::Sync, nullptr);
+            &d_inverseMasses_, inverseMasses, 0, numAtoms_, deviceStream_, GpuApiCallBehavior::Sync, nullptr);
 
     // Temperature scale group map only used if there are more then one group
     if (numTempScaleValues_ > 1)