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/*
* $Id$
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _pme_h
#define _pme_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdio.h>
#include "typedefs.h"
#include "gmxcomplex.h"
#include "fftgrid.h"
#include "gmx_wallcycle.h"
typedef real *splinevec[DIM];
enum { GMX_SUM_QGRID_FORWARD, GMX_SUM_QGRID_BACKWARD };
extern int pme_inconvenient_nnodes(int nkx,int nky,int nnodes);
/* Checks for FFT + solve_pme load imbalance, returns:
* 0 when no or negligible load imbalance is expected
* 1 when a slight load imbalance is expected
* 2 when using less PME nodes is expected to be faster
*/
extern int gmx_pme_init(gmx_pme_t *pmedata,t_commrec *cr,
t_inputrec *ir,int homenr,
bool bFreeEnergy, bool bReproducible);
extern int gmx_pme_destroy(FILE *log,gmx_pme_t *pmedata);
/* Initialize and destroy the pme data structures resepectively.
* Return value 0 indicates all well, non zero is an error code.
*/
extern int gmx_pme_do(gmx_pme_t pme,
int start, int homenr,
rvec x[], rvec f[],
real chargeA[], real chargeB[],
matrix box, t_commrec *cr,
int maxshift, t_nrnb *nrnb,
matrix lrvir, real ewaldcoeff,
real *energy, real lambda,
real *dvdlambda, bool bGatherOnly);
/* Do a PME calculation for the long range electrostatics.
* If bGatherOnly is set, the energy from the last computation will be used,
* and the forces will be interpolated at the new positions. No new solving
* is done then.
* Return value 0 indicates all well, non zero is an error code.
*/
extern int gmx_pmeonly(gmx_pme_t pme,
t_commrec *cr, t_nrnb *mynrnb,
gmx_wallcycle_t wcycle,
real ewaldcoeff, bool bGatherOnly);
/* Called on the nodes that do PME exclusively (as slaves)
*/
extern void gmx_sum_qgrid(gmx_pme_t pme,t_commrec *cr,t_fftgrid *grid,
int direction);
/* The following three routines are for PME/PP node splitting in pme_pp.c */
/* Abstract type for PME <-> PP communication */
typedef struct gmx_pme_pp *gmx_pme_pp_t;
extern gmx_pme_pp_t gmx_pme_pp_init(t_commrec *cr);
/* Initialize the PME-only side of the PME <-> PP communication */
extern void gmx_pme_send_q(t_commrec *cr,
bool bFreeEnergy, real *chargeA, real *chargeB,
int maxshift);
/* Send the charges and maxshift to out PME-only node. */
extern void gmx_pme_send_x(t_commrec *cr, matrix box, rvec *x,
bool bFreeEnergy, real lambda);
/* Send the coordinates to our PME-only node and request a PME calculation */
extern void gmx_pme_finish(t_commrec *cr);
/* Tell our PME-only node to finish */
extern void gmx_pme_receive_f(t_commrec *cr,
rvec f[], matrix vir,
real *energy, real *dvdlambda,
float *pme_cycles);
/* PP nodes receive the long range forces from the PME nodes */
extern int gmx_pme_recv_q_x(gmx_pme_pp_t pme_pp,
real **chargeA, real **chargeB,
matrix box, rvec **x,rvec **f,
int *maxshift,
bool *bFreeEnergy,real *lambda);
/* Receive charges and/or coordinates from the PP-only nodes.
* Returns the number of atoms, or -1 when the run is finished.
*/
extern void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp,
rvec *f, matrix vir,
real energy, real dvdlambda,
float cycles,
bool bGotTermSignal,
bool bGotUsr1Signal);
/* Send the PME mesh force, virial and energy to the PP-only nodes */
#endif
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