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43 #include "nb_verlet.h"
44 #include "interaction_const.h"
51 } /* fixes auto-indentation problems */
54 /* Abstract type for PME that is defined only in the routine that use them. */
55 typedef struct gmx_pme *gmx_pme_t;
59 /* Structure describing the data in a single table */
62 enum gmx_table_interaction interaction; /* Types of interactions stored in this table */
63 enum gmx_table_format format; /* Interpolation type and data format */
65 real r; /* range of the table */
66 int n; /* n+1 is the number of table points */
67 real scale; /* distance (nm) between two table points */
68 real scale_exp; /* distance for exponential part of VdW table, not always used */
69 real * data; /* the actual table data */
71 /* Some information about the table layout. This can also be derived from the interpolation
72 * type and the table interactions, but it is convenient to have here for sanity checks, and it makes it
73 * much easier to access the tables in the nonbonded kernels when we can set the data from variables.
74 * It is always true that stride = formatsize*ninteractions
76 int formatsize; /* Number of fp variables for each table point (1 for F, 2 for VF, 4 for YFGH, etc.) */
77 int ninteractions; /* Number of interactions in table, 1 for coul-only, 3 for coul+rep+disp. */
78 int stride; /* Distance to next table point (number of fp variables per table point in total) */
83 t_forcetable table_elec;
84 t_forcetable table_vdw;
85 t_forcetable table_elec_vdw;
87 /* The actual neighbor lists, short and long range, see enum above
88 * for definition of neighborlist indices.
90 t_nblist nlist_sr[eNL_NR];
91 t_nblist nlist_lr[eNL_NR];
94 /* macros for the cginfo data in forcerec */
95 /* The maximum cg size in cginfo is 63
96 * because we only have space for 6 bits in cginfo,
97 * this cg size entry is actually only read with domain decomposition.
98 * But there is a smaller limit due to the t_excl data structure
99 * which is defined in nblist.h.
101 #define SET_CGINFO_GID(cgi,gid) (cgi) = (((cgi) & ~65535) | (gid) )
102 #define GET_CGINFO_GID(cgi) ( (cgi) & 65535)
103 #define SET_CGINFO_EXCL_INTRA(cgi) (cgi) = ((cgi) | (1<<16))
104 #define GET_CGINFO_EXCL_INTRA(cgi) ( (cgi) & (1<<16))
105 #define SET_CGINFO_EXCL_INTER(cgi) (cgi) = ((cgi) | (1<<17))
106 #define GET_CGINFO_EXCL_INTER(cgi) ( (cgi) & (1<<17))
107 #define SET_CGINFO_SOLOPT(cgi,opt) (cgi) = (((cgi) & ~(3<<18)) | ((opt)<<18))
108 #define GET_CGINFO_SOLOPT(cgi) (((cgi)>>18) & 3)
109 #define SET_CGINFO_CONSTR(cgi) (cgi) = ((cgi) | (1<<20))
110 #define GET_CGINFO_CONSTR(cgi) ( (cgi) & (1<<20))
111 #define SET_CGINFO_SETTLE(cgi) (cgi) = ((cgi) | (1<<21))
112 #define GET_CGINFO_SETTLE(cgi) ( (cgi) & (1<<21))
113 /* This bit is only used with bBondComm in the domain decomposition */
114 #define SET_CGINFO_BOND_INTER(cgi) (cgi) = ((cgi) | (1<<22))
115 #define GET_CGINFO_BOND_INTER(cgi) ( (cgi) & (1<<22))
116 #define SET_CGINFO_HAS_VDW(cgi) (cgi) = ((cgi) | (1<<23))
117 #define GET_CGINFO_HAS_VDW(cgi) ( (cgi) & (1<<23))
118 #define SET_CGINFO_HAS_Q(cgi) (cgi) = ((cgi) | (1<<24))
119 #define GET_CGINFO_HAS_Q(cgi) ( (cgi) & (1<<24))
120 #define SET_CGINFO_NATOMS(cgi,opt) (cgi) = (((cgi) & ~(63<<25)) | ((opt)<<25))
121 #define GET_CGINFO_NATOMS(cgi) (((cgi)>>25) & 63)
124 /* Value to be used in mdrun for an infinite cut-off.
125 * Since we need to compare with the cut-off squared,
126 * this value should be slighlty smaller than sqrt(GMX_FLOAT_MAX).
128 #define GMX_CUTOFF_INF 1E+18
130 /* enums for the neighborlist type */
131 enum { enbvdwNONE,enbvdwLJ,enbvdwBHAM,enbvdwTAB,enbvdwNR};
132 /* OOR is "one over r" -- standard coul */
133 enum { enbcoulNONE,enbcoulOOR,enbcoulRF,enbcoulTAB,enbcoulGB,enbcoulFEWALD,enbcoulNR};
135 enum { egCOULSR, egLJSR, egBHAMSR, egCOULLR, egLJLR, egBHAMLR,
136 egCOUL14, egLJ14, egGB, egNR };
139 int nener; /* The number of energy group pairs */
140 real *ener[egNR]; /* Energy terms for each pair of groups */
144 real term[F_NRE]; /* The energies for all different interaction types */
145 gmx_grppairener_t grpp;
146 double dvdl_lin[efptNR]; /* Contributions to dvdl with linear lam-dependence */
147 double dvdl_nonlin[efptNR]; /* Idem, but non-linear dependence */
149 int fep_state; /*current fep state -- just for printing */
150 double *enerpart_lambda; /* Partial energy for lambda and flambda[] */
151 real foreign_term[F_NRE]; /* alternate array for storing foreign lambda energies */
152 gmx_grppairener_t foreign_grpp; /* alternate array for storing foreign lambda energies */
154 /* The idea is that dvdl terms with linear lambda dependence will be added
155 * automatically to enerpart_lambda. Terms with non-linear lambda dependence
156 * should explicitly determine the energies at foreign lambda points
168 /* ewald table type */
169 typedef struct ewald_tab *ewald_tab_t;
174 unsigned red_mask; /* Mask for marking which parts of f are filled */
177 gmx_grppairener_t grpp;
184 interaction_const_t *ic;
186 /* Domain Decomposition */
196 gmx_hw_info_t *hwinfo;
197 gmx_bool use_cpu_acceleration;
199 /* Interaction for calculated in kernels. In many cases this is similar to
200 * the electrostatics settings in the inputrecord, but the difference is that
201 * these variables always specify the actual interaction in the kernel - if
202 * we are tabulating reaction-field the inputrec will say reaction-field, but
203 * the kernel interaction will say cubic-spline-table. To be safe we also
204 * have a kernel-specific setting for the modifiers - if the interaction is
205 * tabulated we already included the inputrec modification there, so the kernel
206 * modification setting will say 'none' in that case.
208 int nbkernel_elec_interaction;
209 int nbkernel_vdw_interaction;
210 int nbkernel_elec_modifier;
211 int nbkernel_vdw_modifier;
213 /* Use special N*N kernels? */
215 /* Private work data */
217 void *AllvsAll_workgb;
220 * Infinite cut-off's will be GMX_CUTOFF_INF (unlike in t_inputrec: 0).
222 real rlist,rlistlong;
224 /* Dielectric constant resp. multiplication factor for charges */
226 real epsilon_r,epsilon_rf,epsfac;
228 /* Constants for reaction fields */
229 real kappa,k_rf,c_rf;
231 /* Charge sum and dipole for topology A/B ([0]/[1]) for Ewald corrections */
236 /* Dispersion correction stuff */
239 /* The shift of the shift or user potentials */
241 real enershifttwelve;
242 /* Integrated differces for energy and virial with cut-off functions */
247 /* Constant for long range dispersion correction (average dispersion)
248 * for topology A/B ([0]/[1]) */
250 /* Constant for long range repulsion term. Relative difference of about
251 * 0.1 percent with 0.8 nm cutoffs. But hey, it's cheap anyway...
261 /* The normal tables are in the nblists struct(s) below */
262 t_forcetable tab14; /* for 1-4 interactions only */
264 /* PPPM & Shifting stuff */
265 int coulomb_modifier;
266 real rcoulomb_switch,rcoulomb;
272 real rvdw_switch,rvdw;
289 /* solvent_opt contains the enum for the most common solvent
290 * in the system, which will be optimized.
291 * It can be set to esolNO to disable all water optimization */
295 gmx_bool bExcl_IntraCGAll_InterCGNone;
296 cginfo_mb_t *cginfo_mb;
302 /* The neighborlists including tables */
307 int cutoff_scheme; /* group- or Verlet-style cutoff */
308 gmx_bool bNonbonded; /* true if nonbonded calculations are *not* turned off */
309 nonbonded_verlet_t *nbv;
311 /* The wall tables (if used) */
313 t_forcetable **wall_tab;
315 /* The number of charge groups participating in do_force_lowlevel */
317 /* The number of atoms participating in do_force_lowlevel */
319 /* The number of atoms participating in force and constraints */
320 int natoms_force_constr;
321 /* The allocation size of vectors of size natoms_force */
324 /* Twin Range stuff, f_twin has size natoms_force */
329 /* Forces that should not enter into the virial summation:
330 * PPPM/PME/Ewald/posres
332 gmx_bool bF_NoVirSum;
334 int f_novirsum_nalloc;
335 rvec *f_novirsum_alloc;
336 /* Pointer that points to f_novirsum_alloc when pressure is calcaluted,
337 * points to the normal force vectors wen pressure is not requested.
341 /* Long-range forces and virial for PPPM/PME/Ewald */
345 /* PME/Ewald stuff */
348 ewald_tab_t ewald_table;
352 rvec vir_diag_posres;
355 /* Non bonded Parameter lists */
356 int ntype; /* Number of atom types */
360 /* Energy group pair flags */
363 /* xmdrun flexible constraints */
366 /* Generalized born implicit solvent */
368 /* Generalized born stuff */
369 real gb_epsilon_solvent;
370 /* Table data for GB */
372 /* VdW radius for each atomtype (dim is thus ntype) */
374 /* Effective radius (derived from effective volume) for each type */
376 /* Implicit solvent - surface tension for each atomtype */
377 real *atype_surftens;
378 /* Implicit solvent - radius for GB calculation */
379 real *atype_gb_radius;
380 /* Implicit solvent - overlap for HCT model */
382 /* Generalized born interaction data */
385 /* Table scale for GB */
387 /* Table range for GB */
389 /* GB neighborlists (the sr list will contain for each atom all other atoms
390 * (for use in the SA calculation) and the lr list will contain
391 * for each atom all atoms 1-4 or greater (for use in the GB calculation)
397 /* Inverse square root of the Born radii for implicit solvent */
399 /* Derivatives of the potential with respect to the Born radii */
401 /* Derivatives of the Born radii with respect to coordinates */
404 int nalloc_dadx; /* Allocated size of dadx */
406 /* If > 0 signals Test Particle Insertion,
407 * the value is the number of atoms of the molecule to insert
408 * Only the energy difference due to the addition of the last molecule
409 * should be calculated.
413 /* Neighbor searching stuff */
420 /* QM-MM neighborlists */
423 /* Limit for printing large forces, negative is don't print */
426 /* coarse load balancing time measurement */
431 /* parameter needed for AdResS simulation */
433 gmx_bool badress_tf_full_box;
434 real adress_const_wf;
435 real adress_ex_width;
436 real adress_hy_width;
440 int n_adress_tf_grps;
441 int * adress_tf_table_index;
442 int *adress_group_explicit;
443 t_forcetable * atf_tabs;
444 real adress_ex_forcecap;
445 gmx_bool adress_do_hybridpairs;
447 /* User determined parameters, copied from the inputrec */
457 /* Thread local force and energy data */
458 /* FIXME move to bonded_thread_data_t */
464 /* Exclusion load distribution over the threads */
468 /* Important: Starting with Gromacs-4.6, the values of c6 and c12 in the nbfp array have
469 * been scaled by 6.0 or 12.0 to save flops in the kernels. We have corrected this everywhere
470 * in the code, but beware if you are using these macros externally.
472 #define C6(nbfp,ntp,ai,aj) (nbfp)[2*((ntp)*(ai)+(aj))]
473 #define C12(nbfp,ntp,ai,aj) (nbfp)[2*((ntp)*(ai)+(aj))+1]
474 #define BHAMC(nbfp,ntp,ai,aj) (nbfp)[3*((ntp)*(ai)+(aj))]
475 #define BHAMA(nbfp,ntp,ai,aj) (nbfp)[3*((ntp)*(ai)+(aj))+1]
476 #define BHAMB(nbfp,ntp,ai,aj) (nbfp)[3*((ntp)*(ai)+(aj))+2]