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43 #include "../math/gmxcomplex.h"
44 #include "../timing/walltime_accounting.h"
45 #include "../legacyheaders/network.h"
51 typedef real *splinevec[DIM];
54 GMX_SUM_QGRID_FORWARD, GMX_SUM_QGRID_BACKWARD
57 int gmx_pme_init(gmx_pme_t *pmedata, t_commrec *cr,
58 int nnodes_major, int nnodes_minor,
59 t_inputrec *ir, int homenr,
60 gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
61 gmx_bool bReproducible, int nthread);
62 /* Initialize the pme data structures resepectively.
63 * Return value 0 indicates all well, non zero is an error code.
66 int gmx_pme_reinit(gmx_pme_t * pmedata,
69 const t_inputrec * ir,
71 /* As gmx_pme_init, but takes most settings, except the grid, from pme_src */
73 int gmx_pme_destroy(FILE *log, gmx_pme_t *pmedata);
74 /* Destroy the pme data structures resepectively.
75 * Return value 0 indicates all well, non zero is an error code.
78 #define GMX_PME_SPREAD_Q (1<<0)
79 #define GMX_PME_SOLVE (1<<1)
80 #define GMX_PME_CALC_F (1<<2)
81 #define GMX_PME_CALC_ENER_VIR (1<<3)
82 /* This forces the grid to be backtransformed even without GMX_PME_CALC_F */
83 #define GMX_PME_CALC_POT (1<<4)
85 /* These values label bits used for sending messages to PME nodes using the
86 * routines in pme_pp.c and shouldn't conflict with the flags used there
88 #define GMX_PME_DO_COULOMB (1<<13)
89 #define GMX_PME_DO_LJ (1<<14)
90 #define GMX_PME_LJ_LB (1<<15)
92 #define GMX_PME_DO_ALL_F (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
94 int gmx_pme_do(gmx_pme_t pme,
95 int start, int homenr,
97 real chargeA[], real chargeB[],
98 real c6A[], real c6B[],
99 real sigmaA[], real sigmaB[],
100 matrix box, t_commrec *cr,
101 int maxshift_x, int maxshift_y,
102 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
103 matrix vir_q, real ewaldcoeff_q,
104 matrix vir_lj, real ewaldcoeff_lj,
105 real *energy_q, real *energy_lj,
106 real lambda_q, real lambda_lj,
107 real *dvdlambda_q, real *dvdlambda_lj,
109 /* Do a PME calculation for the long range electrostatics and/or LJ.
110 * flags, defined above, determine which parts of the calculation are performed.
111 * Return value 0 indicates all well, non zero is an error code.
114 int gmx_pmeonly(gmx_pme_t pme,
115 t_commrec *cr, t_nrnb *mynrnb,
116 gmx_wallcycle_t wcycle,
117 gmx_walltime_accounting_t walltime_accounting,
118 real ewaldcoeff_q, real ewaldcoeff_lj,
120 /* Called on the nodes that do PME exclusively (as slaves)
123 void gmx_pme_calc_energy(gmx_pme_t pme, int n, rvec *x, real *q, real *V);
124 /* Calculate the PME grid energy V for n charges with a potential
125 * in the pme struct determined before with a call to gmx_pme_do
126 * with at least GMX_PME_SPREAD_Q and GMX_PME_SOLVE specified.
127 * Note that the charges are not spread on the grid in the pme struct.
128 * Currently does not work in parallel or with free energy.
131 /* The following three routines are for PME/PP node splitting in pme_pp.c */
133 /* Abstract type for PME <-> PP communication */
134 typedef struct gmx_pme_pp *gmx_pme_pp_t;
136 void gmx_pme_check_restrictions(int pme_order,
137 int nkx, int nky, int nkz,
140 gmx_bool bUseThreads,
142 gmx_bool *bValidSettings);
143 /* Check restrictions on pme_order and the PME grid nkx,nky,nkz.
144 * With bFatal=TRUE, a fatal error is generated on violation,
145 * bValidSettings=NULL can be passed.
146 * With bFatal=FALSE, *bValidSettings reports the validity of the settings.
147 * bUseThreads tells if any MPI rank doing PME uses more than 1 threads.
148 * If at calling you bUseThreads is unknown, pass TRUE for conservative
152 gmx_pme_pp_t gmx_pme_pp_init(t_commrec *cr);
153 /* Initialize the PME-only side of the PME <-> PP communication */
155 void gmx_pme_send_parameters(t_commrec *cr,
156 gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
157 real *chargeA, real *chargeB,
158 real *c6A, real *c6B, real *sigmaA, real *sigmaB,
159 int maxshift_x, int maxshift_y);
160 /* Send the charges and maxshift to out PME-only node. */
162 void gmx_pme_send_coordinates(t_commrec *cr, matrix box, rvec *x,
163 gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
164 real lambda_q, real lambda_lj,
165 gmx_bool bEnerVir, int pme_flags,
167 /* Send the coordinates to our PME-only node and request a PME calculation */
169 void gmx_pme_send_finish(t_commrec *cr);
170 /* Tell our PME-only node to finish */
172 void gmx_pme_send_switchgrid(t_commrec *cr, ivec grid_size, real ewaldcoeff_q, real ewaldcoeff_lj);
173 /* Tell our PME-only node to switch to a new grid size */
175 void gmx_pme_send_resetcounters(t_commrec *cr, gmx_int64_t step);
176 /* Tell our PME-only node to reset all cycle and flop counters */
178 void gmx_pme_receive_f(t_commrec *cr,
179 rvec f[], matrix vir_q, real *energy_q,
180 matrix vir_lj, real *energy_lj,
181 real *dvdlambda_q, real *dvdlambda_lj,
183 /* PP nodes receive the long range forces from the PME nodes */
185 /* Return values for gmx_pme_recv_q_x */
187 pmerecvqxX, /* calculate PME mesh interactions for new x */
188 pmerecvqxFINISH, /* the simulation should finish, we should quit */
189 pmerecvqxSWITCHGRID, /* change the PME grid size */
190 pmerecvqxRESETCOUNTERS /* reset the cycle and flop counters */
193 int gmx_pme_recv_params_coords(gmx_pme_pp_t pme_pp,
195 real **chargeA, real **chargeB,
196 real **c6A, real **c6B,
197 real **sigmaA, real **sigmaB,
198 matrix box, rvec **x, rvec **f,
199 int *maxshift_x, int *maxshift_y,
200 gmx_bool *bFreeEnergy_q, gmx_bool *bFreeEnergy_lj,
201 real *lambda_q, real *lambda_lj,
202 gmx_bool *bEnerVir, int *pme_flags,
204 ivec grid_size, real *ewaldcoeff_q, real *ewaldcoeff_lj);
206 /* With return value:
207 * pmerecvqxX: all parameters set, chargeA and chargeB can be NULL
208 * pmerecvqxFINISH: no parameters set
209 * pmerecvqxSWITCHGRID: only grid_size and *ewaldcoeff are set
210 * pmerecvqxRESETCOUNTERS: *step is set
213 void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp,
214 rvec *f, matrix vir_q, real energy_q,
215 matrix vir_lj, real energy_lj,
216 real dvdlambda_q, real dvdlambda_lj,
218 /* Send the PME mesh force, virial and energy to the PP-only nodes */