Gromacs  2022.2
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Enumerations | Functions
nbnxm_setup.cpp File Reference
#include "gmxpre.h"
#include <memory>
#include "gromacs/domdec/domdec.h"
#include "gromacs/domdec/domdec_struct.h"
#include "gromacs/hardware/hw_info.h"
#include "gromacs/mdlib/gmx_omp_nthreads.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/nbnxm/atomdata.h"
#include "gromacs/nbnxm/gpu_data_mgmt.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/nbnxm/pairlist_tuning.h"
#include "gromacs/simd/simd.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/logger.h"
#include "freeenergydispatch.h"
#include "grid.h"
#include "nbnxm_geometry.h"
#include "nbnxm_simd.h"
#include "pairlist.h"
#include "pairlistset.h"
#include "pairlistsets.h"
#include "pairsearch.h"
+ Include dependency graph for nbnxm_setup.cpp:

Description

Common functions for the different NBNXN GPU implementations.

Author
Berk Hess hess@.nosp@m.kth..nosp@m.se

Enumerations

enum  Nbnxm::NonbondedResource : int { Cpu, Gpu, EmulateGpu }
 Resources that can be used to execute non-bonded kernels on.
 

Functions

static bool Nbnxm::nbnxn_simd_supported (const gmx::MDLogger &mdlog, const t_inputrec &inputrec)
 Returns whether CPU SIMD support exists for the given inputrec. More...
 
static KernelSetup Nbnxm::pick_nbnxn_kernel_cpu (const t_inputrec gmx_unused &inputrec, const gmx_hw_info_t gmx_unused &hardwareInfo)
 Returns the most suitable CPU kernel type and Ewald handling.
 
const char * Nbnxm::lookup_kernel_name (Nbnxm::KernelType kernelType)
 Return a string identifying the kernel type. More...
 
static KernelSetup Nbnxm::pick_nbnxn_kernel (const gmx::MDLogger &mdlog, gmx_bool use_simd_kernels, const gmx_hw_info_t &hardwareInfo, const NonbondedResource &nonbondedResource, const t_inputrec &inputrec)
 Returns the most suitable kernel type and Ewald handling.
 
static int Nbnxm::getMinimumIlistCountForGpuBalancing (NbnxmGpu *nbnxmGpu)
 Gets and returns the minimum i-list count for balacing based on the GPU used or env.var. when set.
 
static int Nbnxm::getENbnxnInitCombRule (const t_forcerec &forcerec)
 
std::unique_ptr
< nonbonded_verlet_t
Nbnxm::init_nb_verlet (const gmx::MDLogger &mdlog, const t_inputrec &inputrec, const t_forcerec &forcerec, const t_commrec *commrec, const gmx_hw_info_t &hardwareInfo, bool useGpuForNonbonded, const gmx::DeviceStreamManager *deviceStreamManager, const gmx_mtop_t &mtop, matrix box, gmx_wallcycle *wcycle)
 Creates an Nbnxm object.