Gromacs
2026.0-dev-20250418-2a07af2
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#include "config.h"
#include <string>
#include "gromacs/gpu_utils/gpu_utils.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdtypes/simulation_workload.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/timing/gpu_timing.h"
#include "gromacs/timing/wallcycle.h"
#include "gromacs/utility/stringutil.h"
#include "gpu_common_utils.h"
#include "nbnxm_gpu.h"
Common functions for the different NBNXN GPU implementations.
Functions | |
static void | gmx::countPruneKernelTime (GpuTimers *timers, gmx_wallclock_gpu_nbnxn_t *timings, const InteractionLocality iloc) |
Count pruning kernel time if either kernel has been triggered. More... | |
static void | gmx::gpu_reduce_staged_outputs (const NBStagingData &nbst, const InteractionLocality iLocality, const bool reduceEnergies, const bool reduceFshift, real *e_lj, real *e_el, rvec *fshift) |
Reduce data staged internally in the nbnxn module. More... | |
template<typename GpuPairlist > | |
static void | gmx::gpu_accumulate_timings (gmx_wallclock_gpu_nbnxn_t *timings, GpuTimers *timers, const GpuPairlist *plist, AtomLocality atomLocality, const StepWorkload &stepWork, bool doTiming) |
Do the per-step timing accounting of the nonbonded tasks. More... | |
bool | gmx::gpu_try_finish_task (NbnxmGpu *nb, const StepWorkload &stepWork, const AtomLocality aloc, real *e_lj, real *e_el, ArrayRef< RVec > shiftForces, GpuTaskCompletion completionKind) |
Attempts to complete nonbonded GPU task. More... | |
float | gmx::gpu_wait_finish_task (NbnxmGpu *nb, const StepWorkload &stepWork, AtomLocality aloc, real *e_lj, real *e_el, ArrayRef< RVec > shiftForces, gmx_wallcycle *wcycle) |
Wait for the asynchronously launched nonbonded tasks and data transfers to finish. More... | |