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44 #include "types/commrec.h"
45 #include "gromacs/utility/fatalerror.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/math/utilities.h"
53 #include "gromacs/utility/smalloc.h"
54 #include "gromacs/utility/futil.h"
58 #include "gromacs/fileio/xtcio.h"
59 #include "gromacs/fileio/gmxfio.h"
60 #include "gromacs/fileio/trnio.h"
63 #include "checkpoint.h"
64 #include "md_support.h"
68 typedef struct gmx_global_stat
75 gmx_global_stat_t
global_stat_init(t_inputrec
*ir
)
82 snew(gs
->itc0
, ir
->opts
.ngtc
);
83 snew(gs
->itc1
, ir
->opts
.ngtc
);
88 void global_stat_destroy(gmx_global_stat_t gs
)
96 static int filter_enerdterm(real
*afrom
, gmx_bool bToBuffer
, real
*ato
,
97 gmx_bool bTemp
, gmx_bool bPres
, gmx_bool bEner
)
103 for (i
= 0; i
< F_NRE
; i
++)
120 ato
[to
++] = afrom
[from
++];
127 ato
[to
++] = afrom
[from
++];
133 ato
[to
++] = afrom
[from
++];
142 void global_stat(FILE *fplog
, gmx_global_stat_t gs
,
143 t_commrec
*cr
, gmx_enerdata_t
*enerd
,
144 tensor fvir
, tensor svir
, rvec mu_tot
,
145 t_inputrec
*inputrec
,
146 gmx_ekindata_t
*ekind
, gmx_constr_t constr
,
149 gmx_mtop_t
*top_global
, t_state
*state_local
,
150 gmx_bool bSumEkinhOld
, int flags
)
151 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
155 int ie
= 0, ifv
= 0, isv
= 0, irmsd
= 0, imu
= 0;
156 int idedl
= 0, idvdll
= 0, idvdlnl
= 0, iepl
= 0, icm
= 0, imass
= 0, ica
= 0, inb
= 0;
158 int icj
= -1, ici
= -1, icx
= -1;
160 real copyenerd
[F_NRE
];
162 real
*rmsd_data
= NULL
;
164 gmx_bool bVV
, bTemp
, bEner
, bPres
, bConstrVir
, bEkinAveVel
, bFirstIterate
, bReadEkin
;
166 bVV
= EI_VV(inputrec
->eI
);
167 bTemp
= flags
& CGLO_TEMPERATURE
;
168 bEner
= flags
& CGLO_ENERGY
;
169 bPres
= (flags
& CGLO_PRESSURE
);
170 bConstrVir
= (flags
& CGLO_CONSTRAINT
);
171 bFirstIterate
= (flags
& CGLO_FIRSTITERATE
);
172 bEkinAveVel
= (inputrec
->eI
== eiVV
|| (inputrec
->eI
== eiVVAK
&& bPres
));
173 bReadEkin
= (flags
& CGLO_READEKIN
);
181 /* This routine copies all the data to be summed to one big buffer
182 * using the t_bin struct.
185 /* First, we neeed to identify which enerd->term should be
186 communicated. Temperature and pressure terms should only be
187 communicated and summed when they need to be, to avoid repeating
188 the sums and overcounting. */
190 nener
= filter_enerdterm(enerd
->term
, TRUE
, copyenerd
, bTemp
, bPres
, bEner
);
192 /* First, the data that needs to be communicated with velocity verlet every time
193 This is just the constraint virial.*/
196 isv
= add_binr(rb
, DIM
*DIM
, svir
[0]);
200 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
205 for (j
= 0; (j
< inputrec
->opts
.ngtc
); j
++)
209 itc0
[j
] = add_binr(rb
, DIM
*DIM
, ekind
->tcstat
[j
].ekinh_old
[0]);
211 if (bEkinAveVel
&& !bReadEkin
)
213 itc1
[j
] = add_binr(rb
, DIM
*DIM
, ekind
->tcstat
[j
].ekinf
[0]);
217 itc1
[j
] = add_binr(rb
, DIM
*DIM
, ekind
->tcstat
[j
].ekinh
[0]);
220 /* these probably need to be put into one of these categories */
222 idedl
= add_binr(rb
, 1, &(ekind
->dekindl
));
224 ica
= add_binr(rb
, 1, &(ekind
->cosacc
.mvcos
));
230 if ((bPres
|| !bVV
) && bFirstIterate
)
232 ifv
= add_binr(rb
, DIM
*DIM
, fvir
[0]);
241 ie
= add_binr(rb
, nener
, copyenerd
);
246 rmsd_data
= constr_rmsd_data(constr
);
249 irmsd
= add_binr(rb
, inputrec
->eI
== eiSD2
? 3 : 2, rmsd_data
);
252 if (!NEED_MUTOT(*inputrec
))
254 imu
= add_binr(rb
, DIM
, mu_tot
);
260 for (j
= 0; (j
< egNR
); j
++)
262 inn
[j
] = add_binr(rb
, enerd
->grpp
.nener
, enerd
->grpp
.ener
[j
]);
265 if (inputrec
->efep
!= efepNO
)
267 idvdll
= add_bind(rb
, efptNR
, enerd
->dvdl_lin
);
268 idvdlnl
= add_bind(rb
, efptNR
, enerd
->dvdl_nonlin
);
269 if (enerd
->n_lambda
> 0)
271 iepl
= add_bind(rb
, enerd
->n_lambda
, enerd
->enerpart_lambda
);
279 icm
= add_binr(rb
, DIM
*vcm
->nr
, vcm
->group_p
[0]);
281 imass
= add_binr(rb
, vcm
->nr
, vcm
->group_mass
);
283 if (vcm
->mode
== ecmANGULAR
)
285 icj
= add_binr(rb
, DIM
*vcm
->nr
, vcm
->group_j
[0]);
287 icx
= add_binr(rb
, DIM
*vcm
->nr
, vcm
->group_x
[0]);
289 ici
= add_binr(rb
, DIM
*DIM
*vcm
->nr
, vcm
->group_i
[0][0]);
294 if (DOMAINDECOMP(cr
))
296 nb
= cr
->dd
->nbonded_local
;
297 inb
= add_bind(rb
, 1, &nb
);
302 isig
= add_binr(rb
, nsig
, sig
);
305 /* Global sum it all */
308 fprintf(debug
, "Summing %d energies\n", rb
->maxreal
);
313 /* Extract all the data locally */
317 extract_binr(rb
, isv
, DIM
*DIM
, svir
[0]);
320 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
325 for (j
= 0; (j
< inputrec
->opts
.ngtc
); j
++)
329 extract_binr(rb
, itc0
[j
], DIM
*DIM
, ekind
->tcstat
[j
].ekinh_old
[0]);
331 if (bEkinAveVel
&& !bReadEkin
)
333 extract_binr(rb
, itc1
[j
], DIM
*DIM
, ekind
->tcstat
[j
].ekinf
[0]);
337 extract_binr(rb
, itc1
[j
], DIM
*DIM
, ekind
->tcstat
[j
].ekinh
[0]);
340 extract_binr(rb
, idedl
, 1, &(ekind
->dekindl
));
341 extract_binr(rb
, ica
, 1, &(ekind
->cosacc
.mvcos
));
345 if ((bPres
|| !bVV
) && bFirstIterate
)
347 extract_binr(rb
, ifv
, DIM
*DIM
, fvir
[0]);
354 extract_binr(rb
, ie
, nener
, copyenerd
);
357 extract_binr(rb
, irmsd
, inputrec
->eI
== eiSD2
? 3 : 2, rmsd_data
);
359 if (!NEED_MUTOT(*inputrec
))
361 extract_binr(rb
, imu
, DIM
, mu_tot
);
364 for (j
= 0; (j
< egNR
); j
++)
366 extract_binr(rb
, inn
[j
], enerd
->grpp
.nener
, enerd
->grpp
.ener
[j
]);
368 if (inputrec
->efep
!= efepNO
)
370 extract_bind(rb
, idvdll
, efptNR
, enerd
->dvdl_lin
);
371 extract_bind(rb
, idvdlnl
, efptNR
, enerd
->dvdl_nonlin
);
372 if (enerd
->n_lambda
> 0)
374 extract_bind(rb
, iepl
, enerd
->n_lambda
, enerd
->enerpart_lambda
);
377 if (DOMAINDECOMP(cr
))
379 extract_bind(rb
, inb
, 1, &nb
);
380 if ((int)(nb
+ 0.5) != cr
->dd
->nbonded_global
)
382 dd_print_missing_interactions(fplog
, cr
, (int)(nb
+ 0.5), top_global
, state_local
);
387 filter_enerdterm(copyenerd
, FALSE
, enerd
->term
, bTemp
, bPres
, bEner
);
393 extract_binr(rb
, icm
, DIM
*vcm
->nr
, vcm
->group_p
[0]);
395 extract_binr(rb
, imass
, vcm
->nr
, vcm
->group_mass
);
397 if (vcm
->mode
== ecmANGULAR
)
399 extract_binr(rb
, icj
, DIM
*vcm
->nr
, vcm
->group_j
[0]);
401 extract_binr(rb
, icx
, DIM
*vcm
->nr
, vcm
->group_x
[0]);
403 extract_binr(rb
, ici
, DIM
*DIM
*vcm
->nr
, vcm
->group_i
[0][0]);
410 extract_binr(rb
, isig
, nsig
, sig
);
415 int do_per_step(gmx_int64_t step
, gmx_int64_t nstep
)
419 return ((step
% nstep
) == 0);