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*/
#ifndef _pme_h
#define _pme_h
#include <stdio.h>
-#include "typedefs.h"
-#include "gmxcomplex.h"
-#include "gmx_wallcycle.h"
+
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/gmxcomplex.h"
+#include "gromacs/timing/wallcycle.h"
+#include "gromacs/timing/walltime_accounting.h"
#ifdef __cplusplus
extern "C" {
typedef real *splinevec[DIM];
-enum { GMX_SUM_QGRID_FORWARD, GMX_SUM_QGRID_BACKWARD };
+enum {
+ GMX_SUM_GRID_FORWARD, GMX_SUM_GRID_BACKWARD
+};
-int gmx_pme_init(gmx_pme_t *pmedata,t_commrec *cr,
- int nnodes_major,int nnodes_minor,
- t_inputrec *ir,int homenr,
- gmx_bool bFreeEnergy, gmx_bool bReproducible, int nthread);
+int gmx_pme_init(gmx_pme_t *pmedata, t_commrec *cr,
+ int nnodes_major, int nnodes_minor,
+ t_inputrec *ir, int homenr,
+ gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
+ gmx_bool bReproducible, int nthread);
/* Initialize the pme data structures resepectively.
* Return value 0 indicates all well, non zero is an error code.
*/
int gmx_pme_reinit(gmx_pme_t * pmedata,
- t_commrec * cr,
- gmx_pme_t pme_src,
- const t_inputrec * ir,
- ivec grid_size);
+ t_commrec * cr,
+ gmx_pme_t pme_src,
+ const t_inputrec * ir,
+ ivec grid_size);
/* As gmx_pme_init, but takes most settings, except the grid, from pme_src */
-
-int gmx_pme_destroy(FILE *log,gmx_pme_t *pmedata);
+
+int gmx_pme_destroy(FILE *log, gmx_pme_t *pmedata);
/* Destroy the pme data structures resepectively.
* Return value 0 indicates all well, non zero is an error code.
*/
-#define GMX_PME_SPREAD_Q (1<<0)
+#define GMX_PME_SPREAD (1<<0)
#define GMX_PME_SOLVE (1<<1)
#define GMX_PME_CALC_F (1<<2)
#define GMX_PME_CALC_ENER_VIR (1<<3)
/* This forces the grid to be backtransformed even without GMX_PME_CALC_F */
#define GMX_PME_CALC_POT (1<<4)
-#define GMX_PME_DO_ALL_F (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
+
+/* These values label bits used for sending messages to PME nodes using the
+ * routines in pme_pp.c and shouldn't conflict with the flags used there
+ */
+#define GMX_PME_DO_COULOMB (1<<13)
+#define GMX_PME_DO_LJ (1<<14)
+
+#define GMX_PME_DO_ALL_F (GMX_PME_SPREAD | GMX_PME_SOLVE | GMX_PME_CALC_F)
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_x, int maxshift_y,
- t_nrnb *nrnb, gmx_wallcycle_t wcycle,
- matrix lrvir, real ewaldcoeff,
- real *energy, real lambda,
- real *dvdlambda, int flags);
-/* Do a PME calculation for the long range electrostatics.
+ int start, int homenr,
+ rvec x[], rvec f[],
+ real chargeA[], real chargeB[],
+ real c6A[], real c6B[],
+ real sigmaA[], real sigmaB[],
+ matrix box, t_commrec *cr,
+ int maxshift_x, int maxshift_y,
+ t_nrnb *nrnb, gmx_wallcycle_t wcycle,
+ matrix vir_q, real ewaldcoeff_q,
+ matrix vir_lj, real ewaldcoeff_lj,
+ real *energy_q, real *energy_lj,
+ real lambda_q, real lambda_lj,
+ real *dvdlambda_q, real *dvdlambda_lj,
+ int flags);
+/* Do a PME calculation for the long range electrostatics and/or LJ.
* flags, defined above, determine which parts of the calculation are performed.
* Return value 0 indicates all well, non zero is an error code.
*/
int gmx_pmeonly(gmx_pme_t pme,
- t_commrec *cr, t_nrnb *mynrnb,
- gmx_wallcycle_t wcycle,
- real ewaldcoeff, gmx_bool bGatherOnly,
- t_inputrec *ir);
-/* Called on the nodes that do PME exclusively (as slaves)
+ t_commrec *cr, t_nrnb *mynrnb,
+ gmx_wallcycle_t wcycle,
+ gmx_walltime_accounting_t walltime_accounting,
+ real ewaldcoeff_q, real ewaldcoeff_lj,
+ t_inputrec *ir);
+/* Called on the nodes that do PME exclusively (as slaves)
*/
-void gmx_pme_calc_energy(gmx_pme_t pme,int n,rvec *x,real *q,real *V);
+void gmx_pme_calc_energy(gmx_pme_t pme, int n, rvec *x, real *q, real *V);
/* Calculate the PME grid energy V for n charges with a potential
* in the pme struct determined before with a call to gmx_pme_do
- * with at least GMX_PME_SPREAD_Q and GMX_PME_SOLVE specified.
+ * with at least GMX_PME_SPREAD and GMX_PME_SOLVE specified.
* Note that the charges are not spread on the grid in the pme struct.
* Currently does not work in parallel or with free energy.
*/
/* Abstract type for PME <-> PP communication */
typedef struct gmx_pme_pp *gmx_pme_pp_t;
+void gmx_pme_check_restrictions(int pme_order,
+ int nkx, int nky, int nkz,
+ int nnodes_major,
+ int nnodes_minor,
+ gmx_bool bUseThreads,
+ gmx_bool bFatal,
+ gmx_bool *bValidSettings);
+/* Check restrictions on pme_order and the PME grid nkx,nky,nkz.
+ * With bFatal=TRUE, a fatal error is generated on violation,
+ * bValidSettings=NULL can be passed.
+ * With bFatal=FALSE, *bValidSettings reports the validity of the settings.
+ * bUseThreads tells if any MPI rank doing PME uses more than 1 threads.
+ * If at calling you bUseThreads is unknown, pass TRUE for conservative
+ * checking.
+ */
+
gmx_pme_pp_t gmx_pme_pp_init(t_commrec *cr);
/* Initialize the PME-only side of the PME <-> PP communication */
-void gmx_pme_send_q(t_commrec *cr,
- gmx_bool bFreeEnergy, real *chargeA, real *chargeB,
- int maxshift_x, int maxshift_y);
+void gmx_pme_send_parameters(t_commrec *cr,
+ const interaction_const_t *ic,
+ gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
+ real *chargeA, real *chargeB,
+ real *sqrt_c6A, real *sqrt_c6B,
+ real *sigmaA, real *sigmaB,
+ int maxshift_x, int maxshift_y);
/* Send the charges and maxshift to out PME-only node. */
-void gmx_pme_send_x(t_commrec *cr, matrix box, rvec *x,
- gmx_bool bFreeEnergy, real lambda,
- gmx_bool bEnerVir,
- gmx_large_int_t step);
+void gmx_pme_send_coordinates(t_commrec *cr, matrix box, rvec *x,
+ gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
+ real lambda_q, real lambda_lj,
+ gmx_bool bEnerVir, int pme_flags,
+ gmx_int64_t step);
/* Send the coordinates to our PME-only node and request a PME calculation */
void gmx_pme_send_finish(t_commrec *cr);
/* Tell our PME-only node to finish */
-void gmx_pme_send_switch(t_commrec *cr, ivec grid_size, real ewaldcoeff);
+void gmx_pme_send_switchgrid(t_commrec *cr, ivec grid_size, real ewaldcoeff_q, real ewaldcoeff_lj);
/* Tell our PME-only node to switch to a new grid size */
+void gmx_pme_send_resetcounters(t_commrec *cr, gmx_int64_t step);
+/* Tell our PME-only node to reset all cycle and flop counters */
+
void gmx_pme_receive_f(t_commrec *cr,
- rvec f[], matrix vir,
- real *energy, real *dvdlambda,
- float *pme_cycles);
+ rvec f[], matrix vir_q, real *energy_q,
+ matrix vir_lj, real *energy_lj,
+ real *dvdlambda_q, real *dvdlambda_lj,
+ float *pme_cycles);
/* PP nodes receive the long range forces from the PME nodes */
-int gmx_pme_recv_q_x(gmx_pme_pp_t pme_pp,
- real **chargeA, real **chargeB,
- matrix box, rvec **x,rvec **f,
- int *maxshift_x, int *maxshift_y,
- gmx_bool *bFreeEnergy, real *lambda,
- gmx_bool *bEnerVir,
- gmx_large_int_t *step,
- ivec grid_size, real *ewaldcoeff);
+/* Return values for gmx_pme_recv_q_x */
+enum {
+ pmerecvqxX, /* calculate PME mesh interactions for new x */
+ pmerecvqxFINISH, /* the simulation should finish, we should quit */
+ pmerecvqxSWITCHGRID, /* change the PME grid size */
+ pmerecvqxRESETCOUNTERS /* reset the cycle and flop counters */
+};
+
+int gmx_pme_recv_coeffs_coords(gmx_pme_pp_t pme_pp,
+ int *natoms,
+ real **chargeA, real **chargeB,
+ real **sqrt_c6A, real **sqrt_c6B,
+ real **sigmaA, real **sigmaB,
+ matrix box, rvec **x, rvec **f,
+ int *maxshift_x, int *maxshift_y,
+ gmx_bool *bFreeEnergy_q, gmx_bool *bFreeEnergy_lj,
+ real *lambda_q, real *lambda_lj,
+ gmx_bool *bEnerVir, int *pme_flags,
+ gmx_int64_t *step,
+ ivec grid_size, real *ewaldcoeff_q, real *ewaldcoeff_lj);
;
-/* Receive charges and/or coordinates from the PP-only nodes.
- * Returns the number of atoms, or -1 when the run is finished.
- * In the special case of a PME grid size switch request, -2 is returned
- * and grid_size and *ewaldcoeff are set, which are otherwise not set.
+/* With return value:
+ * pmerecvqxX: all parameters set, chargeA and chargeB can be NULL
+ * pmerecvqxFINISH: no parameters set
+ * pmerecvqxSWITCHGRID: only grid_size and *ewaldcoeff are set
+ * pmerecvqxRESETCOUNTERS: *step is set
*/
void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp,
- rvec *f, matrix vir,
- real energy, real dvdlambda,
- float cycles);
+ rvec *f, matrix vir_q, real energy_q,
+ matrix vir_lj, real energy_lj,
+ real dvdlambda_q, real dvdlambda_lj,
+ float cycles);
/* Send the PME mesh force, virial and energy to the PP-only nodes */
#ifdef __cplusplus
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff