From 9ecb956498671c90e7f05c8e831ae243fa917a37 Mon Sep 17 00:00:00 2001
From: Artem Zhmurov <zhmurov@gmail.com>
Date: Wed, 12 May 2021 11:16:47 +0300
Subject: [PATCH] Remove extra device force getter from NBNXM

Having two getters for the same device buffer is confusing and
polutes the name space. This removes the extra getter and
change to the calls to the other one where it was used.

Refs #2608
---
 src/gromacs/mdlib/sim_util.cpp                   | 5 +++--
 src/gromacs/nbnxm/nbnxm.cpp                      | 5 -----
 src/gromacs/nbnxm/nbnxm.h                        | 6 ------
 src/gromacs/nbnxm/nbnxm_gpu.h                    | 9 ---------
 src/gromacs/nbnxm/nbnxm_gpu_buffer_ops.cpp       | 5 -----
 src/gromacs/nbnxm/nbnxm_gpu_buffer_ops_stubs.cpp | 6 ------
 6 files changed, 3 insertions(+), 33 deletions(-)

diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
index a93b67770d..b496d2639f 100644
--- a/src/gromacs/mdlib/sim_util.cpp
+++ b/src/gromacs/mdlib/sim_util.cpp
@@ -1132,7 +1132,7 @@ static void setupGpuForceReductions(gmx::MdrunScheduleWorkload* runScheduleWork,
                                                             stateGpu->fReducedOnDevice());
 
     // register forces and add dependencies
-    fr->gpuForceReduction[gmx::AtomLocality::Local]->registerNbnxmForce(nbv->getGpuForces());
+    fr->gpuForceReduction[gmx::AtomLocality::Local]->registerNbnxmForce(Nbnxm::gpu_get_f(nbv->gpu_nbv));
 
     if (runScheduleWork->simulationWork.useGpuPme
         && (thisRankHasDuty(cr, DUTY_PME) || runScheduleWork->simulationWork.useGpuPmePpCommunication))
@@ -1183,7 +1183,8 @@ static void setupGpuForceReductions(gmx::MdrunScheduleWorkload* runScheduleWork,
                                                                    accumulate);
 
         // register forces and add dependencies
-        fr->gpuForceReduction[gmx::AtomLocality::NonLocal]->registerNbnxmForce(nbv->getGpuForces());
+        fr->gpuForceReduction[gmx::AtomLocality::NonLocal]->registerNbnxmForce(
+                Nbnxm::gpu_get_f(nbv->gpu_nbv));
         if (runScheduleWork->domainWork.haveCpuBondedWork || runScheduleWork->domainWork.haveFreeEnergyWork)
         {
             fr->gpuForceReduction[gmx::AtomLocality::NonLocal]->addDependency(
diff --git a/src/gromacs/nbnxm/nbnxm.cpp b/src/gromacs/nbnxm/nbnxm.cpp
index ecc0ecc2ca..89ad3ea294 100644
--- a/src/gromacs/nbnxm/nbnxm.cpp
+++ b/src/gromacs/nbnxm/nbnxm.cpp
@@ -213,11 +213,6 @@ int nonbonded_verlet_t::getNumAtoms(const gmx::AtomLocality locality) const
     return numAtoms;
 }
 
-DeviceBuffer<gmx::RVec> nonbonded_verlet_t::getGpuForces() const
-{
-    return Nbnxm::getGpuForces(gpu_nbv);
-}
-
 real nonbonded_verlet_t::pairlistInnerRadius() const
 {
     return pairlistSets_->params().rlistInner;
diff --git a/src/gromacs/nbnxm/nbnxm.h b/src/gromacs/nbnxm/nbnxm.h
index 6d5cdccd69..e22e3a089f 100644
--- a/src/gromacs/nbnxm/nbnxm.h
+++ b/src/gromacs/nbnxm/nbnxm.h
@@ -395,12 +395,6 @@ public:
      */
     int getNumAtoms(gmx::AtomLocality locality) const;
 
-    /*! \brief Get the pointer to the GPU nonbonded force buffer
-     *
-     * \returns A pointer to the force buffer in GPU memory
-     */
-    DeviceBuffer<gmx::RVec> getGpuForces() const;
-
     //! Return the kernel setup
     const Nbnxm::KernelSetup& kernelSetup() const { return kernelSetup_; }
 
diff --git a/src/gromacs/nbnxm/nbnxm_gpu.h b/src/gromacs/nbnxm/nbnxm_gpu.h
index 74e2f07d51..1cf920d35c 100644
--- a/src/gromacs/nbnxm/nbnxm_gpu.h
+++ b/src/gromacs/nbnxm/nbnxm_gpu.h
@@ -306,14 +306,5 @@ GPU_FUNC_QUALIFIER
 bool haveGpuShortRangeWork(const NbnxmGpu gmx_unused* nb, gmx::InteractionLocality gmx_unused interactionLocality)
         GPU_FUNC_TERM_WITH_RETURN(false);
 
-/*! \brief Get the pointer to the GPU nonbonded force buffer
- *
- * \param[in] nb  The nonbonded data GPU structure
- * \returns       A pointer to the force buffer in GPU memory
- */
-GPU_FUNC_QUALIFIER
-DeviceBuffer<gmx::RVec> getGpuForces(NbnxmGpu gmx_unused* nb)
-        GPU_FUNC_TERM_WITH_RETURN(DeviceBuffer<gmx::RVec>{});
-
 } // namespace Nbnxm
 #endif
diff --git a/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops.cpp b/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops.cpp
index 62ef8788aa..284d3e3679 100644
--- a/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops.cpp
+++ b/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops.cpp
@@ -100,9 +100,4 @@ void nbnxn_gpu_x_to_nbat_x(const Nbnxm::Grid&      grid,
     }
 }
 
-DeviceBuffer<Float3> getGpuForces(NbnxmGpu* nb)
-{
-    return nb->atdat->f;
-}
-
 } // namespace Nbnxm
diff --git a/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops_stubs.cpp b/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops_stubs.cpp
index 2d35afd3fe..fd5cbed0d3 100644
--- a/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops_stubs.cpp
+++ b/src/gromacs/nbnxm/nbnxm_gpu_buffer_ops_stubs.cpp
@@ -62,12 +62,6 @@ void nbnxn_gpu_x_to_nbat_x(const Nbnxm::Grid& /*grid*/,
     GMX_RELEASE_ASSERT(false, "nbnxn_gpu_x_to_nbat_x only supported with CUDA");
 }
 
-DeviceBuffer<gmx::RVec> getGpuForces(NbnxmGpu* /*nb*/)
-{
-    GMX_RELEASE_ASSERT(false, "getGpuForces only supported with CUDA");
-    return DeviceBuffer<gmx::RVec>{};
-}
-
 } // namespace Nbnxm
 
 #endif // !GMX_GPU_CUDA
-- 
2.22.0