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43 #include "gromacs/legacyheaders/typedefs.h"
44 #include "gromacs/legacyheaders/types/commrec.h"
45 #include "gromacs/utility/fatalerror.h"
46 #include "gromacs/legacyheaders/network.h"
47 #include "gromacs/legacyheaders/txtdump.h"
48 #include "gromacs/legacyheaders/names.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/math/utilities.h"
51 #include "gromacs/legacyheaders/force.h"
52 #include "gromacs/legacyheaders/vcm.h"
53 #include "gromacs/utility/smalloc.h"
54 #include "gromacs/utility/futil.h"
55 #include "gromacs/legacyheaders/network.h"
56 #include "gromacs/legacyheaders/rbin.h"
57 #include "gromacs/legacyheaders/tgroup.h"
58 #include "gromacs/fileio/xtcio.h"
59 #include "gromacs/fileio/gmxfio.h"
60 #include "gromacs/fileio/trnio.h"
61 #include "gromacs/legacyheaders/domdec.h"
62 #include "gromacs/legacyheaders/constr.h"
63 #include "gromacs/legacyheaders/checkpoint.h"
64 #include "gromacs/legacyheaders/md_support.h"
65 #include "gromacs/legacyheaders/mdrun.h"
66 #include "gromacs/legacyheaders/sim_util.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);