F buffer operations in CUDA

[alexxy/gromacs.git] / src / gromacs / nbnxm / cuda / nbnxm_cuda_data_mgmt.cu

diff --git a/src/gromacs/nbnxm/cuda/nbnxm_cuda_data_mgmt.cu b/src/gromacs/nbnxm/cuda/nbnxm_cuda_data_mgmt.cu
index 6b0845219cab7fb366ee7a426620073b4b084cfd..a69f758a2746a9da16a44dfaf456a785e6644b35 100644 (file)
--- a/src/gromacs/nbnxm/cuda/nbnxm_cuda_data_mgmt.cu
+++ b/src/gromacs/nbnxm/cuda/nbnxm_cuda_data_mgmt.cu
@@ -61,6 +61,7 @@
 #include "gromacs/nbnxm/gpu_data_mgmt.h"
 #include "gromacs/nbnxm/gridset.h"
 #include "gromacs/nbnxm/nbnxm.h"
+#include "gromacs/nbnxm/nbnxm_gpu.h"
 #include "gromacs/nbnxm/pairlistsets.h"
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/timing/gpu_timing.h"
@@ -503,6 +504,10 @@ gpu_init(const gmx_device_info_t   *deviceInfo,
     nb->ncxy_na_alloc            = 0;
     nb->ncxy_ind                 = 0;
     nb->ncxy_ind_alloc           = 0;
+    nb->nfrvec                   = 0;
+    nb->nfrvec_alloc             = 0;
+    nb->ncell                    = 0;
+    nb->ncell_alloc              = 0;
 
     if (debug)
     {
@@ -956,4 +961,23 @@ void nbnxn_gpu_init_x_to_nbat_x(const Nbnxm::GridSet            &gridSet,
     return;
 }
 
+/* Initialization for F buffer operations on GPU. */
+void nbnxn_gpu_init_add_nbat_f_to_f(const int                *cell,
+                                    gmx_nbnxn_gpu_t          *gpu_nbv,
+                                    int                       natoms_total)
+{
+
+    cudaStream_t         stream  = gpu_nbv->stream[InteractionLocality::Local];
+
+    reallocateDeviceBuffer(&gpu_nbv->frvec, natoms_total, &gpu_nbv->nfrvec, &gpu_nbv->nfrvec_alloc, nullptr);
+
+    if (natoms_total > 0)
+    {
+        reallocateDeviceBuffer(&gpu_nbv->cell, natoms_total, &gpu_nbv->ncell, &gpu_nbv->ncell_alloc, nullptr);
+        copyToDeviceBuffer(&gpu_nbv->cell, cell, 0, natoms_total, stream, GpuApiCallBehavior::Async, nullptr);
+    }
+
+    return;
+}
+
 } // namespace Nbnxm