Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Classes | Functions
manage_threading.cpp File Reference
#include "gmxpre.h"
#include "manage_threading.h"
#include "config.h"
#include <cassert>
#include <cinttypes>
#include <climits>
#include <cstdlib>
#include <algorithm>
#include <string>
#include "gromacs/listed_forces/gpubonded.h"
#include "gromacs/mdlib/gmx_omp_nthreads.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/smalloc.h"
#include "listed_internal.h"
#include "utilities.h"
+ Include dependency graph for manage_threading.cpp:

Description

This file defines functions for managing threading of listed interactions.

Author
Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Classes

struct  ilist_data_t
 struct for passing all data required for a function type More...
 

Functions

static void divide_bondeds_by_locality (bonded_threading_t *bt, int numType, const ilist_data_t *ild)
 Divides listed interactions over threads. More...
 
static bool ftypeHasPerturbedEntries (const t_idef &idef, int ftype)
 Return whether function type ftype in idef has perturbed interactions.
 
static void divide_bondeds_over_threads (bonded_threading_t *bt, bool useGpuForBondeds, const t_idef &idef)
 Divides bonded interactions over threads and GPU.
 
static void calc_bonded_reduction_mask (int natoms, f_thread_t *f_thread, const t_idef &idef, int thread, const bonded_threading_t &bondedThreading)
 Construct a reduction mask for which parts (blocks) of the force array are touched on which thread task.
 
void setup_bonded_threading (bonded_threading_t *bt, int numAtoms, bool useGpuForBondeds, const t_idef &idef)
 Divide the listed interactions over the threads and GPU. More...
 
void tear_down_bonded_threading (bonded_threading_t *bt)
 Destructor.
 
bonded_threading_tinit_bonded_threading (FILE *fplog, const int nenergrp)
 Initialize the bonded threading data structures. More...
 

Function Documentation

static void divide_bondeds_by_locality ( bonded_threading_t bt,
int  numType,
const ilist_data_t ild 
)
static

Divides listed interactions over threads.

This routine attempts to divide all interactions of the numType bondeds types stored in ild over the threads such that each thread has roughly equal load and different threads avoid touching the same atoms as much as possible.

bonded_threading_t* init_bonded_threading ( FILE *  fplog,
int  nenergrp 
)

Initialize the bonded threading data structures.

Allocates and initializes a bonded threading data structure. A pointer to this struct is returned as *bb_ptr.

Todo:
Avoid explicit pointers by using Impl
void setup_bonded_threading ( bonded_threading_t bt,
int  numAtoms,
bool  useGpuForBondes,
const t_idef &  idef 
)

Divide the listed interactions over the threads and GPU.

Uses fr->nthreads for the number of threads, and sets up the thread-force buffer reduction. This should be called each time the bonded setup changes; i.e. at start-up without domain decomposition and at DD.