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45 #include "gmxcomplex.h"
47 #include "gmx_wallcycle.h"
53 typedef real
*splinevec
[DIM
];
55 enum { GMX_SUM_QGRID_FORWARD
, GMX_SUM_QGRID_BACKWARD
};
57 extern 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 bool bFreeEnergy
, bool bReproducible
);
62 extern int gmx_pme_destroy(FILE *log
,gmx_pme_t
*pmedata
);
63 /* Initialize and destroy the pme data structures resepectively.
64 * Return value 0 indicates all well, non zero is an error code.
67 #define GMX_PME_SPREAD_Q (1<<0)
68 #define GMX_PME_SOLVE (1<<1)
69 #define GMX_PME_CALC_F (1<<2)
70 #define GMX_PME_CALC_ENER_VIR (1<<3)
71 #define GMX_PME_DO_ALL_F (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
73 extern int gmx_pme_do(gmx_pme_t pme
,
74 int start
, int homenr
,
76 real chargeA
[], real chargeB
[],
77 matrix box
, t_commrec
*cr
,
78 int maxshift0
, int maxshift1
,
79 t_nrnb
*nrnb
, gmx_wallcycle_t wcycle
,
80 matrix lrvir
, real ewaldcoeff
,
81 real
*energy
, real lambda
,
82 real
*dvdlambda
, int flags
);
83 /* Do a PME calculation for the long range electrostatics.
84 * flags, defined above, determine which parts of the calculation are performed.
85 * Return value 0 indicates all well, non zero is an error code.
88 extern int gmx_pmeonly(gmx_pme_t pme
,
89 t_commrec
*cr
, t_nrnb
*mynrnb
,
90 gmx_wallcycle_t wcycle
,
91 real ewaldcoeff
, bool bGatherOnly
,
93 /* Called on the nodes that do PME exclusively (as slaves)
96 extern void gmx_sum_qgrid(gmx_pme_t pme
,t_commrec
*cr
,t_fftgrid
*grid
,
99 extern void gmx_pme_calc_energy(gmx_pme_t pme
,int n
,rvec
*x
,real
*q
,real
*V
);
100 /* Calculate the PME grid energy V for n charges with a potential
101 * in the pme struct determined before with a call to gmx_pme_do
102 * with at least GMX_PME_SPREAD_Q and GMX_PME_SOLVE specified.
103 * Note that the charges are not spread on the grid in the pme struct.
104 * Currently does not work in parallel or with free energy.
107 /* The following three routines are for PME/PP node splitting in pme_pp.c */
109 /* Abstract type for PME <-> PP communication */
110 typedef struct gmx_pme_pp
*gmx_pme_pp_t
;
112 extern gmx_pme_pp_t
gmx_pme_pp_init(t_commrec
*cr
);
113 /* Initialize the PME-only side of the PME <-> PP communication */
115 extern void gmx_pme_send_q(t_commrec
*cr
,
116 bool bFreeEnergy
, real
*chargeA
, real
*chargeB
,
117 int maxshift0
, int maxshift1
);
118 /* Send the charges and maxshift to out PME-only node. */
120 extern void gmx_pme_send_x(t_commrec
*cr
, matrix box
, rvec
*x
,
121 bool bFreeEnergy
, real lambda
,
123 gmx_large_int_t step
);
124 /* Send the coordinates to our PME-only node and request a PME calculation */
126 extern void gmx_pme_finish(t_commrec
*cr
);
127 /* Tell our PME-only node to finish */
129 extern void gmx_pme_receive_f(t_commrec
*cr
,
130 rvec f
[], matrix vir
,
131 real
*energy
, real
*dvdlambda
,
133 /* PP nodes receive the long range forces from the PME nodes */
135 extern int gmx_pme_recv_q_x(gmx_pme_pp_t pme_pp
,
136 real
**chargeA
, real
**chargeB
,
137 matrix box
, rvec
**x
,rvec
**f
,
138 int *maxshift0
,int *maxshift1
,
139 bool *bFreeEnergy
,real
*lambda
,
141 gmx_large_int_t
*step
);
142 /* Receive charges and/or coordinates from the PP-only nodes.
143 * Returns the number of atoms, or -1 when the run is finished.
146 extern void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp
,
148 real energy
, real dvdlambda
,
150 /* Send the PME mesh force, virial and energy to the PP-only nodes */