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41 #include "gmxcomplex.h"
42 #include "gmx_wallcycle.h"
48 typedef real
*splinevec
[DIM
];
50 enum { GMX_SUM_QGRID_FORWARD
, GMX_SUM_QGRID_BACKWARD
};
52 int gmx_pme_init(gmx_pme_t
*pmedata
,t_commrec
*cr
,
53 int nnodes_major
,int nnodes_minor
,
54 t_inputrec
*ir
,int homenr
,
55 gmx_bool bFreeEnergy
, gmx_bool bReproducible
);
57 int gmx_pme_destroy(FILE *log
,gmx_pme_t
*pmedata
);
58 /* Initialize and destroy the pme data structures resepectively.
59 * Return value 0 indicates all well, non zero is an error code.
62 #define GMX_PME_SPREAD_Q (1<<0)
63 #define GMX_PME_SOLVE (1<<1)
64 #define GMX_PME_CALC_F (1<<2)
65 #define GMX_PME_CALC_ENER_VIR (1<<3)
66 #define GMX_PME_DO_ALL_F (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
68 int gmx_pme_do(gmx_pme_t pme
,
69 int start
, int homenr
,
71 real chargeA
[], real chargeB
[],
72 matrix box
, t_commrec
*cr
,
73 int maxshift_x
, int maxshift_y
,
74 t_nrnb
*nrnb
, gmx_wallcycle_t wcycle
,
75 matrix lrvir
, real ewaldcoeff
,
76 real
*energy
, real lambda
,
77 real
*dvdlambda
, int flags
);
78 /* Do a PME calculation for the long range electrostatics.
79 * flags, defined above, determine which parts of the calculation are performed.
80 * Return value 0 indicates all well, non zero is an error code.
83 int gmx_pmeonly(gmx_pme_t pme
,
84 t_commrec
*cr
, t_nrnb
*mynrnb
,
85 gmx_wallcycle_t wcycle
,
86 real ewaldcoeff
, gmx_bool bGatherOnly
,
88 /* Called on the nodes that do PME exclusively (as slaves)
91 void gmx_pme_calc_energy(gmx_pme_t pme
,int n
,rvec
*x
,real
*q
,real
*V
);
92 /* Calculate the PME grid energy V for n charges with a potential
93 * in the pme struct determined before with a call to gmx_pme_do
94 * with at least GMX_PME_SPREAD_Q and GMX_PME_SOLVE specified.
95 * Note that the charges are not spread on the grid in the pme struct.
96 * Currently does not work in parallel or with free energy.
99 /* The following three routines are for PME/PP node splitting in pme_pp.c */
101 /* Abstract type for PME <-> PP communication */
102 typedef struct gmx_pme_pp
*gmx_pme_pp_t
;
104 gmx_pme_pp_t
gmx_pme_pp_init(t_commrec
*cr
);
105 /* Initialize the PME-only side of the PME <-> PP communication */
107 void gmx_pme_send_q(t_commrec
*cr
,
108 gmx_bool bFreeEnergy
, real
*chargeA
, real
*chargeB
,
109 int maxshift_x
, int maxshift_y
);
110 /* Send the charges and maxshift to out PME-only node. */
112 void gmx_pme_send_x(t_commrec
*cr
, matrix box
, rvec
*x
,
113 gmx_bool bFreeEnergy
, real lambda
,
115 gmx_large_int_t step
);
116 /* Send the coordinates to our PME-only node and request a PME calculation */
118 void gmx_pme_finish(t_commrec
*cr
);
119 /* Tell our PME-only node to finish */
121 void gmx_pme_receive_f(t_commrec
*cr
,
122 rvec f
[], matrix vir
,
123 real
*energy
, real
*dvdlambda
,
125 /* PP nodes receive the long range forces from the PME nodes */
127 int gmx_pme_recv_q_x(gmx_pme_pp_t pme_pp
,
128 real
**chargeA
, real
**chargeB
,
129 matrix box
, rvec
**x
,rvec
**f
,
130 int *maxshift_x
,int *maxshift_y
,
131 gmx_bool
*bFreeEnergy
,real
*lambda
,
133 gmx_large_int_t
*step
);
134 /* Receive charges and/or coordinates from the PP-only nodes.
135 * Returns the number of atoms, or -1 when the run is finished.
138 void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp
,
140 real energy
, real dvdlambda
,
142 /* Send the PME mesh force, virial and energy to the PP-only nodes */