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44 #include "types/commrec.h"
46 #include "gmx_fatal.h"
52 #include "gromacs/math/utilities.h"
56 #include "gromacs/utility/smalloc.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"
66 #include "checkpoint.h"
68 #include "md_support.h"
72 typedef struct gmx_global_stat
79 gmx_global_stat_t global_stat_init(t_inputrec *ir)
86 snew(gs->itc0, ir->opts.ngtc);
87 snew(gs->itc1, ir->opts.ngtc);
92 void global_stat_destroy(gmx_global_stat_t gs)
100 static int filter_enerdterm(real *afrom, gmx_bool bToBuffer, real *ato,
101 gmx_bool bTemp, gmx_bool bPres, gmx_bool bEner)
107 for (i = 0; i < F_NRE; i++)
124 ato[to++] = afrom[from++];
131 ato[to++] = afrom[from++];
137 ato[to++] = afrom[from++];
146 void global_stat(FILE *fplog, gmx_global_stat_t gs,
147 t_commrec *cr, gmx_enerdata_t *enerd,
148 tensor fvir, tensor svir, rvec mu_tot,
149 t_inputrec *inputrec,
150 gmx_ekindata_t *ekind, gmx_constr_t constr,
153 gmx_mtop_t *top_global, t_state *state_local,
154 gmx_bool bSumEkinhOld, int flags)
155 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
159 int ie = 0, ifv = 0, isv = 0, irmsd = 0, imu = 0;
160 int idedl = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
162 int icj = -1, ici = -1, icx = -1;
164 real copyenerd[F_NRE];
166 real *rmsd_data = NULL;
168 gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bFirstIterate, bReadEkin;
170 bVV = EI_VV(inputrec->eI);
171 bTemp = flags & CGLO_TEMPERATURE;
172 bEner = flags & CGLO_ENERGY;
173 bPres = (flags & CGLO_PRESSURE);
174 bConstrVir = (flags & CGLO_CONSTRAINT);
175 bFirstIterate = (flags & CGLO_FIRSTITERATE);
176 bEkinAveVel = (inputrec->eI == eiVV || (inputrec->eI == eiVVAK && bPres));
177 bReadEkin = (flags & CGLO_READEKIN);
185 /* This routine copies all the data to be summed to one big buffer
186 * using the t_bin struct.
189 /* First, we neeed to identify which enerd->term should be
190 communicated. Temperature and pressure terms should only be
191 communicated and summed when they need to be, to avoid repeating
192 the sums and overcounting. */
194 nener = filter_enerdterm(enerd->term, TRUE, copyenerd, bTemp, bPres, bEner);
196 /* First, the data that needs to be communicated with velocity verlet every time
197 This is just the constraint virial.*/
200 isv = add_binr(rb, DIM*DIM, svir[0]);
204 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
209 for (j = 0; (j < inputrec->opts.ngtc); j++)
213 itc0[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
215 if (bEkinAveVel && !bReadEkin)
217 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinf[0]);
221 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh[0]);
224 /* these probably need to be put into one of these categories */
226 idedl = add_binr(rb, 1, &(ekind->dekindl));
228 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
234 if ((bPres || !bVV) && bFirstIterate)
236 ifv = add_binr(rb, DIM*DIM, fvir[0]);
245 ie = add_binr(rb, nener, copyenerd);
250 rmsd_data = constr_rmsd_data(constr);
253 irmsd = add_binr(rb, inputrec->eI == eiSD2 ? 3 : 2, rmsd_data);
256 if (!NEED_MUTOT(*inputrec))
258 imu = add_binr(rb, DIM, mu_tot);
264 for (j = 0; (j < egNR); j++)
266 inn[j] = add_binr(rb, enerd->grpp.nener, enerd->grpp.ener[j]);
269 if (inputrec->efep != efepNO)
271 idvdll = add_bind(rb, efptNR, enerd->dvdl_lin);
272 idvdlnl = add_bind(rb, efptNR, enerd->dvdl_nonlin);
273 if (enerd->n_lambda > 0)
275 iepl = add_bind(rb, enerd->n_lambda, enerd->enerpart_lambda);
283 icm = add_binr(rb, DIM*vcm->nr, vcm->group_p[0]);
285 imass = add_binr(rb, vcm->nr, vcm->group_mass);
287 if (vcm->mode == ecmANGULAR)
289 icj = add_binr(rb, DIM*vcm->nr, vcm->group_j[0]);
291 icx = add_binr(rb, DIM*vcm->nr, vcm->group_x[0]);
293 ici = add_binr(rb, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
298 if (DOMAINDECOMP(cr))
300 nb = cr->dd->nbonded_local;
301 inb = add_bind(rb, 1, &nb);
306 isig = add_binr(rb, nsig, sig);
309 /* Global sum it all */
312 fprintf(debug, "Summing %d energies\n", rb->maxreal);
317 /* Extract all the data locally */
321 extract_binr(rb, isv, DIM*DIM, svir[0]);
324 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
329 for (j = 0; (j < inputrec->opts.ngtc); j++)
333 extract_binr(rb, itc0[j], DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
335 if (bEkinAveVel && !bReadEkin)
337 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinf[0]);
341 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinh[0]);
344 extract_binr(rb, idedl, 1, &(ekind->dekindl));
345 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
349 if ((bPres || !bVV) && bFirstIterate)
351 extract_binr(rb, ifv, DIM*DIM, fvir[0]);
358 extract_binr(rb, ie, nener, copyenerd);
361 extract_binr(rb, irmsd, inputrec->eI == eiSD2 ? 3 : 2, rmsd_data);
363 if (!NEED_MUTOT(*inputrec))
365 extract_binr(rb, imu, DIM, mu_tot);
368 for (j = 0; (j < egNR); j++)
370 extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.ener[j]);
372 if (inputrec->efep != efepNO)
374 extract_bind(rb, idvdll, efptNR, enerd->dvdl_lin);
375 extract_bind(rb, idvdlnl, efptNR, enerd->dvdl_nonlin);
376 if (enerd->n_lambda > 0)
378 extract_bind(rb, iepl, enerd->n_lambda, enerd->enerpart_lambda);
381 if (DOMAINDECOMP(cr))
383 extract_bind(rb, inb, 1, &nb);
384 if ((int)(nb + 0.5) != cr->dd->nbonded_global)
386 dd_print_missing_interactions(fplog, cr, (int)(nb + 0.5), top_global, state_local);
391 filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
397 extract_binr(rb, icm, DIM*vcm->nr, vcm->group_p[0]);
399 extract_binr(rb, imass, vcm->nr, vcm->group_mass);
401 if (vcm->mode == ecmANGULAR)
403 extract_binr(rb, icj, DIM*vcm->nr, vcm->group_j[0]);
405 extract_binr(rb, icx, DIM*vcm->nr, vcm->group_x[0]);
407 extract_binr(rb, ici, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
414 extract_binr(rb, isig, nsig, sig);
419 int do_per_step(gmx_int64_t step, gmx_int64_t nstep)
423 return ((step % nstep) == 0);