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41 #include "gmxcomplex.h"
42 #include "gmx_wallcycle.h"
49 typedef real *splinevec[DIM];
52 GMX_SUM_QGRID_FORWARD, GMX_SUM_QGRID_BACKWARD
55 int gmx_pme_init(gmx_pme_t *pmedata, t_commrec *cr,
56 int nnodes_major, int nnodes_minor,
57 t_inputrec *ir, int homenr,
58 gmx_bool bFreeEnergy, gmx_bool bReproducible, int nthread);
59 /* Initialize the pme data structures resepectively.
60 * Return value 0 indicates all well, non zero is an error code.
63 int gmx_pme_reinit(gmx_pme_t * pmedata,
66 const t_inputrec * ir,
68 /* As gmx_pme_init, but takes most settings, except the grid, from pme_src */
70 int gmx_pme_destroy(FILE *log, gmx_pme_t *pmedata);
71 /* Destroy the pme data structures resepectively.
72 * Return value 0 indicates all well, non zero is an error code.
75 #define GMX_PME_SPREAD_Q (1<<0)
76 #define GMX_PME_SOLVE (1<<1)
77 #define GMX_PME_CALC_F (1<<2)
78 #define GMX_PME_CALC_ENER_VIR (1<<3)
79 /* This forces the grid to be backtransformed even without GMX_PME_CALC_F */
80 #define GMX_PME_CALC_POT (1<<4)
81 #define GMX_PME_DO_ALL_F (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
83 int gmx_pme_do(gmx_pme_t pme,
84 int start, int homenr,
86 real chargeA[], real chargeB[],
87 matrix box, t_commrec *cr,
88 int maxshift_x, int maxshift_y,
89 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
90 matrix lrvir, real ewaldcoeff,
91 real *energy, real lambda,
92 real *dvdlambda, int flags);
93 /* Do a PME calculation for the long range electrostatics.
94 * flags, defined above, determine which parts of the calculation are performed.
95 * Return value 0 indicates all well, non zero is an error code.
98 int gmx_pmeonly(gmx_pme_t pme,
99 t_commrec *cr, t_nrnb *mynrnb,
100 gmx_wallcycle_t wcycle,
101 gmx_walltime_accounting_t walltime_accounting,
104 /* Called on the nodes that do PME exclusively (as slaves)
107 void gmx_pme_calc_energy(gmx_pme_t pme, int n, rvec *x, real *q, real *V);
108 /* Calculate the PME grid energy V for n charges with a potential
109 * in the pme struct determined before with a call to gmx_pme_do
110 * with at least GMX_PME_SPREAD_Q and GMX_PME_SOLVE specified.
111 * Note that the charges are not spread on the grid in the pme struct.
112 * Currently does not work in parallel or with free energy.
115 /* The following three routines are for PME/PP node splitting in pme_pp.c */
117 /* Abstract type for PME <-> PP communication */
118 typedef struct gmx_pme_pp *gmx_pme_pp_t;
120 void gmx_pme_check_restrictions(int pme_order,
121 int nkx, int nky, int nkz,
124 gmx_bool bUseThreads,
126 gmx_bool *bValidSettings);
127 /* Check restrictions on pme_order and the PME grid nkx,nky,nkz.
128 * With bFatal=TRUE, a fatal error is generated on violation,
129 * bValidSettings=NULL can be passed.
130 * With bFatal=FALSE, *bValidSettings reports the validity of the settings.
131 * bUseThreads tells if any MPI rank doing PME uses more than 1 threads.
132 * If at calling you bUseThreads is unknown, pass TRUE for conservative
136 gmx_pme_pp_t gmx_pme_pp_init(t_commrec *cr);
137 /* Initialize the PME-only side of the PME <-> PP communication */
139 void gmx_pme_send_q(t_commrec *cr,
140 gmx_bool bFreeEnergy, real *chargeA, real *chargeB,
141 int maxshift_x, int maxshift_y);
142 /* Send the charges and maxshift to out PME-only node. */
144 void gmx_pme_send_x(t_commrec *cr, matrix box, rvec *x,
145 gmx_bool bFreeEnergy, real lambda,
147 gmx_large_int_t step);
148 /* Send the coordinates to our PME-only node and request a PME calculation */
150 void gmx_pme_send_finish(t_commrec *cr);
151 /* Tell our PME-only node to finish */
153 void gmx_pme_send_switchgrid(t_commrec *cr, ivec grid_size, real ewaldcoeff);
154 /* Tell our PME-only node to switch to a new grid size */
156 void gmx_pme_send_resetcounters(t_commrec *cr, gmx_large_int_t step);
157 /* Tell our PME-only node to reset all cycle and flop counters */
159 void gmx_pme_receive_f(t_commrec *cr,
160 rvec f[], matrix vir,
161 real *energy, real *dvdlambda,
163 /* PP nodes receive the long range forces from the PME nodes */
165 /* Return values for gmx_pme_recv_q_x */
167 pmerecvqxX, /* calculate PME mesh interactions for new x */
168 pmerecvqxFINISH, /* the simulation should finish, we should quit */
169 pmerecvqxSWITCHGRID, /* change the PME grid size */
170 pmerecvqxRESETCOUNTERS /* reset the cycle and flop counters */
173 int gmx_pme_recv_q_x(gmx_pme_pp_t pme_pp,
175 real **chargeA, real **chargeB,
176 matrix box, rvec **x, rvec **f,
177 int *maxshift_x, int *maxshift_y,
178 gmx_bool *bFreeEnergy, real *lambda,
180 gmx_large_int_t *step,
181 ivec grid_size, real *ewaldcoeff);
183 /* With return value:
184 * pmerecvqxX: all parameters set, chargeA and chargeB can be NULL
185 * pmerecvqxFINISH: no parameters set
186 * pmerecvqxSWITCHGRID: only grid_size and *ewaldcoeff are set
187 * pmerecvqxRESETCOUNTERS: *step is set
190 void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp,
192 real energy, real dvdlambda,
194 /* Send the PME mesh force, virial and energy to the PP-only nodes */