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42 #include "types/commrec.h"
43 #include "gromacs/utility/fatalerror.h"
47 #include "gromacs/math/vec.h"
48 #include "gromacs/math/utilities.h"
51 #include "gromacs/utility/smalloc.h"
52 #include "gromacs/utility/futil.h"
56 #include "gromacs/fileio/xtcio.h"
57 #include "gromacs/fileio/gmxfio.h"
58 #include "gromacs/fileio/trnio.h"
61 #include "checkpoint.h"
62 #include "md_support.h"
66 typedef struct gmx_global_stat
73 gmx_global_stat_t global_stat_init(t_inputrec *ir)
80 snew(gs->itc0, ir->opts.ngtc);
81 snew(gs->itc1, ir->opts.ngtc);
86 void global_stat_destroy(gmx_global_stat_t gs)
94 static int filter_enerdterm(real *afrom, gmx_bool bToBuffer, real *ato,
95 gmx_bool bTemp, gmx_bool bPres, gmx_bool bEner)
101 for (i = 0; i < F_NRE; i++)
118 ato[to++] = afrom[from++];
125 ato[to++] = afrom[from++];
131 ato[to++] = afrom[from++];
140 void global_stat(FILE *fplog, gmx_global_stat_t gs,
141 t_commrec *cr, gmx_enerdata_t *enerd,
142 tensor fvir, tensor svir, rvec mu_tot,
143 t_inputrec *inputrec,
144 gmx_ekindata_t *ekind, gmx_constr_t constr,
147 gmx_mtop_t *top_global, t_state *state_local,
148 gmx_bool bSumEkinhOld, int flags)
149 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
153 int ie = 0, ifv = 0, isv = 0, irmsd = 0, imu = 0;
154 int idedl = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
156 int icj = -1, ici = -1, icx = -1;
158 real copyenerd[F_NRE];
160 real *rmsd_data = NULL;
162 gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bFirstIterate, bReadEkin;
164 bVV = EI_VV(inputrec->eI);
165 bTemp = flags & CGLO_TEMPERATURE;
166 bEner = flags & CGLO_ENERGY;
167 bPres = (flags & CGLO_PRESSURE);
168 bConstrVir = (flags & CGLO_CONSTRAINT);
169 bFirstIterate = (flags & CGLO_FIRSTITERATE);
170 bEkinAveVel = (inputrec->eI == eiVV || (inputrec->eI == eiVVAK && bPres));
171 bReadEkin = (flags & CGLO_READEKIN);
179 /* This routine copies all the data to be summed to one big buffer
180 * using the t_bin struct.
183 /* First, we neeed to identify which enerd->term should be
184 communicated. Temperature and pressure terms should only be
185 communicated and summed when they need to be, to avoid repeating
186 the sums and overcounting. */
188 nener = filter_enerdterm(enerd->term, TRUE, copyenerd, bTemp, bPres, bEner);
190 /* First, the data that needs to be communicated with velocity verlet every time
191 This is just the constraint virial.*/
194 isv = add_binr(rb, DIM*DIM, svir[0]);
198 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
203 for (j = 0; (j < inputrec->opts.ngtc); j++)
207 itc0[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
209 if (bEkinAveVel && !bReadEkin)
211 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinf[0]);
215 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh[0]);
218 /* these probably need to be put into one of these categories */
220 idedl = add_binr(rb, 1, &(ekind->dekindl));
222 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
228 if ((bPres || !bVV) && bFirstIterate)
230 ifv = add_binr(rb, DIM*DIM, fvir[0]);
239 ie = add_binr(rb, nener, copyenerd);
244 rmsd_data = constr_rmsd_data(constr);
247 irmsd = add_binr(rb, inputrec->eI == eiSD2 ? 3 : 2, rmsd_data);
250 if (!NEED_MUTOT(*inputrec))
252 imu = add_binr(rb, DIM, mu_tot);
258 for (j = 0; (j < egNR); j++)
260 inn[j] = add_binr(rb, enerd->grpp.nener, enerd->grpp.ener[j]);
263 if (inputrec->efep != efepNO)
265 idvdll = add_bind(rb, efptNR, enerd->dvdl_lin);
266 idvdlnl = add_bind(rb, efptNR, enerd->dvdl_nonlin);
267 if (enerd->n_lambda > 0)
269 iepl = add_bind(rb, enerd->n_lambda, enerd->enerpart_lambda);
277 icm = add_binr(rb, DIM*vcm->nr, vcm->group_p[0]);
279 imass = add_binr(rb, vcm->nr, vcm->group_mass);
281 if (vcm->mode == ecmANGULAR)
283 icj = add_binr(rb, DIM*vcm->nr, vcm->group_j[0]);
285 icx = add_binr(rb, DIM*vcm->nr, vcm->group_x[0]);
287 ici = add_binr(rb, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
292 if (DOMAINDECOMP(cr))
294 nb = cr->dd->nbonded_local;
295 inb = add_bind(rb, 1, &nb);
300 isig = add_binr(rb, nsig, sig);
303 /* Global sum it all */
306 fprintf(debug, "Summing %d energies\n", rb->maxreal);
311 /* Extract all the data locally */
315 extract_binr(rb, isv, DIM*DIM, svir[0]);
318 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
323 for (j = 0; (j < inputrec->opts.ngtc); j++)
327 extract_binr(rb, itc0[j], DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
329 if (bEkinAveVel && !bReadEkin)
331 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinf[0]);
335 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinh[0]);
338 extract_binr(rb, idedl, 1, &(ekind->dekindl));
339 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
343 if ((bPres || !bVV) && bFirstIterate)
345 extract_binr(rb, ifv, DIM*DIM, fvir[0]);
352 extract_binr(rb, ie, nener, copyenerd);
355 extract_binr(rb, irmsd, inputrec->eI == eiSD2 ? 3 : 2, rmsd_data);
357 if (!NEED_MUTOT(*inputrec))
359 extract_binr(rb, imu, DIM, mu_tot);
362 for (j = 0; (j < egNR); j++)
364 extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.ener[j]);
366 if (inputrec->efep != efepNO)
368 extract_bind(rb, idvdll, efptNR, enerd->dvdl_lin);
369 extract_bind(rb, idvdlnl, efptNR, enerd->dvdl_nonlin);
370 if (enerd->n_lambda > 0)
372 extract_bind(rb, iepl, enerd->n_lambda, enerd->enerpart_lambda);
375 if (DOMAINDECOMP(cr))
377 extract_bind(rb, inb, 1, &nb);
378 if ((int)(nb + 0.5) != cr->dd->nbonded_global)
380 dd_print_missing_interactions(fplog, cr, (int)(nb + 0.5), top_global, state_local);
385 filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
391 extract_binr(rb, icm, DIM*vcm->nr, vcm->group_p[0]);
393 extract_binr(rb, imass, vcm->nr, vcm->group_mass);
395 if (vcm->mode == ecmANGULAR)
397 extract_binr(rb, icj, DIM*vcm->nr, vcm->group_j[0]);
399 extract_binr(rb, icx, DIM*vcm->nr, vcm->group_x[0]);
401 extract_binr(rb, ici, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
408 extract_binr(rb, isig, nsig, sig);
413 int do_per_step(gmx_int64_t step, gmx_int64_t nstep)
417 return ((step % nstep) == 0);