pull_internal.h File Reference

#include "config.h"
#include <memory>
#include <vector>
#include "gromacs/domdec/localatomset.h"
#include "gromacs/mdtypes/pull_params.h"
#include "gromacs/utility/gmxmpi.h"
#include "pullcoordexpressionparser.h"

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Description

This file contains datatypes and function declarations for internal use in the pull code.

Author

Berk Hess

Classes
struct	pull_group_work_t
	Pull group data used during pulling. More...
struct	pull_coord_work_t
	Struct with parameters and force evaluation local data for a pull coordinate. More...

Enumerations
enum	{ epgrppbcNONE, epgrppbcREFAT, epgrppbcCOS, epgrppbcPREVSTEPCOM }

Functions
void	setPrevStepPullComFromState (struct pull_t *pull, const t_state *state)
	Copies the pull group COM of the previous step from the checkpoint state to the pull state. More...
void	allocStatePrevStepPullCom (t_state *state, const pull_t *pull)
	Resizes the vector, in the state container, containing the COMs from the previous step. More...

Variables
static const int	c_pullMaxNumLocalAtomsSingleThreaded = 1
	Determines up to what local atom count a pull group gets processed single-threaded. More...
static constexpr int	c_comBufferStride = 3
	The normal COM buffer needs 3 elements per group.
static constexpr int	c_cylinderBufferStride = 9
	The cylinder buffer needs 9 elements per group.

Function Documentation

void allocStatePrevStepPullCom	(	t_state *	state,
		const pull_t *	pull
	)

Resizes the vector, in the state container, containing the COMs from the previous step.

Parameters

[in]	state	The global state container
[in]	pull	The COM pull force calculation data structure

void setPrevStepPullComFromState	(	struct pull_t *	pull,
		const t_state *	state
	)

Copies the pull group COM of the previous step from the checkpoint state to the pull state.

Parameters

[in]	pull	The COM pull force calculation data structure
[in]	state	The global state container

Variable Documentation

const int c_pullMaxNumLocalAtomsSingleThreaded = 1

static

Determines up to what local atom count a pull group gets processed single-threaded.

We set this limit to 1 with debug to catch bugs. On Haswell with GCC 5 the cross-over point is around 400 atoms, independent of thread count and hyper-threading.