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45 #include "gmx_fatal.h"
57 #include "gromacs/fileio/futil.h"
61 #include "gromacs/fileio/xtcio.h"
62 #include "gromacs/fileio/gmxfio.h"
63 #include "gromacs/fileio/trnio.h"
67 #include "checkpoint.h"
69 #include "md_support.h"
73 typedef struct gmx_global_stat
80 gmx_global_stat_t global_stat_init(t_inputrec *ir)
87 snew(gs->itc0, ir->opts.ngtc);
88 snew(gs->itc1, ir->opts.ngtc);
93 void global_stat_destroy(gmx_global_stat_t gs)
101 static int filter_enerdterm(real *afrom, gmx_bool bToBuffer, real *ato,
102 gmx_bool bTemp, gmx_bool bPres, gmx_bool bEner)
108 for (i = 0; i < F_NRE; i++)
125 ato[to++] = afrom[from++];
132 ato[to++] = afrom[from++];
138 ato[to++] = afrom[from++];
147 void global_stat(FILE *fplog, gmx_global_stat_t gs,
148 t_commrec *cr, gmx_enerdata_t *enerd,
149 tensor fvir, tensor svir, rvec mu_tot,
150 t_inputrec *inputrec,
151 gmx_ekindata_t *ekind, gmx_constr_t constr,
154 gmx_mtop_t *top_global, t_state *state_local,
155 gmx_bool bSumEkinhOld, int flags)
156 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
160 int ie = 0, ifv = 0, isv = 0, irmsd = 0, imu = 0;
161 int idedl = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
163 int icj = -1, ici = -1, icx = -1;
165 real copyenerd[F_NRE];
167 real *rmsd_data = NULL;
169 gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bFirstIterate, bReadEkin;
171 bVV = EI_VV(inputrec->eI);
172 bTemp = flags & CGLO_TEMPERATURE;
173 bEner = flags & CGLO_ENERGY;
174 bPres = (flags & CGLO_PRESSURE);
175 bConstrVir = (flags & CGLO_CONSTRAINT);
176 bFirstIterate = (flags & CGLO_FIRSTITERATE);
177 bEkinAveVel = (inputrec->eI == eiVV || (inputrec->eI == eiVVAK && bPres));
178 bReadEkin = (flags & CGLO_READEKIN);
186 /* This routine copies all the data to be summed to one big buffer
187 * using the t_bin struct.
190 /* First, we neeed to identify which enerd->term should be
191 communicated. Temperature and pressure terms should only be
192 communicated and summed when they need to be, to avoid repeating
193 the sums and overcounting. */
195 nener = filter_enerdterm(enerd->term, TRUE, copyenerd, bTemp, bPres, bEner);
197 /* First, the data that needs to be communicated with velocity verlet every time
198 This is just the constraint virial.*/
201 isv = add_binr(rb, DIM*DIM, svir[0]);
205 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
210 for (j = 0; (j < inputrec->opts.ngtc); j++)
214 itc0[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
216 if (bEkinAveVel && !bReadEkin)
218 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinf[0]);
222 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh[0]);
225 /* these probably need to be put into one of these categories */
227 idedl = add_binr(rb, 1, &(ekind->dekindl));
229 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
235 if ((bPres || !bVV) && bFirstIterate)
237 ifv = add_binr(rb, DIM*DIM, fvir[0]);
246 ie = add_binr(rb, nener, copyenerd);
251 rmsd_data = constr_rmsd_data(constr);
254 irmsd = add_binr(rb, inputrec->eI == eiSD2 ? 3 : 2, rmsd_data);
257 if (!NEED_MUTOT(*inputrec))
259 imu = add_binr(rb, DIM, mu_tot);
265 for (j = 0; (j < egNR); j++)
267 inn[j] = add_binr(rb, enerd->grpp.nener, enerd->grpp.ener[j]);
270 if (inputrec->efep != efepNO)
272 idvdll = add_bind(rb, efptNR, enerd->dvdl_lin);
273 idvdlnl = add_bind(rb, efptNR, enerd->dvdl_nonlin);
274 if (enerd->n_lambda > 0)
276 iepl = add_bind(rb, enerd->n_lambda, enerd->enerpart_lambda);
284 icm = add_binr(rb, DIM*vcm->nr, vcm->group_p[0]);
286 imass = add_binr(rb, vcm->nr, vcm->group_mass);
288 if (vcm->mode == ecmANGULAR)
290 icj = add_binr(rb, DIM*vcm->nr, vcm->group_j[0]);
292 icx = add_binr(rb, DIM*vcm->nr, vcm->group_x[0]);
294 ici = add_binr(rb, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
299 if (DOMAINDECOMP(cr))
301 nb = cr->dd->nbonded_local;
302 inb = add_bind(rb, 1, &nb);
307 isig = add_binr(rb, nsig, sig);
310 /* Global sum it all */
313 fprintf(debug, "Summing %d energies\n", rb->maxreal);
318 /* Extract all the data locally */
322 extract_binr(rb, isv, DIM*DIM, svir[0]);
325 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
330 for (j = 0; (j < inputrec->opts.ngtc); j++)
334 extract_binr(rb, itc0[j], DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
336 if (bEkinAveVel && !bReadEkin)
338 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinf[0]);
342 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinh[0]);
345 extract_binr(rb, idedl, 1, &(ekind->dekindl));
346 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
350 if ((bPres || !bVV) && bFirstIterate)
352 extract_binr(rb, ifv, DIM*DIM, fvir[0]);
359 extract_binr(rb, ie, nener, copyenerd);
362 extract_binr(rb, irmsd, inputrec->eI == eiSD2 ? 3 : 2, rmsd_data);
364 if (!NEED_MUTOT(*inputrec))
366 extract_binr(rb, imu, DIM, mu_tot);
369 for (j = 0; (j < egNR); j++)
371 extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.ener[j]);
373 if (inputrec->efep != efepNO)
375 extract_bind(rb, idvdll, efptNR, enerd->dvdl_lin);
376 extract_bind(rb, idvdlnl, efptNR, enerd->dvdl_nonlin);
377 if (enerd->n_lambda > 0)
379 extract_bind(rb, iepl, enerd->n_lambda, enerd->enerpart_lambda);
382 if (DOMAINDECOMP(cr))
384 extract_bind(rb, inb, 1, &nb);
385 if ((int)(nb + 0.5) != cr->dd->nbonded_global)
387 dd_print_missing_interactions(fplog, cr, (int)(nb + 0.5), top_global, state_local);
392 filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
398 extract_binr(rb, icm, DIM*vcm->nr, vcm->group_p[0]);
400 extract_binr(rb, imass, vcm->nr, vcm->group_mass);
402 if (vcm->mode == ecmANGULAR)
404 extract_binr(rb, icj, DIM*vcm->nr, vcm->group_j[0]);
406 extract_binr(rb, icx, DIM*vcm->nr, vcm->group_x[0]);
408 extract_binr(rb, ici, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
415 extract_binr(rb, isig, nsig, sig);
420 int do_per_step(gmx_int64_t step, gmx_int64_t nstep)
424 return ((step % nstep) == 0);