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44 #include "types/commrec.h"
45 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/math/utilities.h"
54 #include "gromacs/utility/smalloc.h"
55 #include "gromacs/utility/futil.h"
59 #include "gromacs/fileio/xtcio.h"
60 #include "gromacs/fileio/gmxfio.h"
61 #include "gromacs/fileio/trnio.h"
64 #include "checkpoint.h"
66 #include "md_support.h"
70 typedef struct gmx_global_stat
77 gmx_global_stat_t global_stat_init(t_inputrec *ir)
84 snew(gs->itc0, ir->opts.ngtc);
85 snew(gs->itc1, ir->opts.ngtc);
90 void global_stat_destroy(gmx_global_stat_t gs)
98 static int filter_enerdterm(real *afrom, gmx_bool bToBuffer, real *ato,
99 gmx_bool bTemp, gmx_bool bPres, gmx_bool bEner)
105 for (i = 0; i < F_NRE; i++)
122 ato[to++] = afrom[from++];
129 ato[to++] = afrom[from++];
135 ato[to++] = afrom[from++];
144 void global_stat(FILE *fplog, gmx_global_stat_t gs,
145 t_commrec *cr, gmx_enerdata_t *enerd,
146 tensor fvir, tensor svir, rvec mu_tot,
147 t_inputrec *inputrec,
148 gmx_ekindata_t *ekind, gmx_constr_t constr,
151 gmx_mtop_t *top_global, t_state *state_local,
152 gmx_bool bSumEkinhOld, int flags)
153 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
157 int ie = 0, ifv = 0, isv = 0, irmsd = 0, imu = 0;
158 int idedl = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
160 int icj = -1, ici = -1, icx = -1;
162 real copyenerd[F_NRE];
164 real *rmsd_data = NULL;
166 gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bFirstIterate, bReadEkin;
168 bVV = EI_VV(inputrec->eI);
169 bTemp = flags & CGLO_TEMPERATURE;
170 bEner = flags & CGLO_ENERGY;
171 bPres = (flags & CGLO_PRESSURE);
172 bConstrVir = (flags & CGLO_CONSTRAINT);
173 bFirstIterate = (flags & CGLO_FIRSTITERATE);
174 bEkinAveVel = (inputrec->eI == eiVV || (inputrec->eI == eiVVAK && bPres));
175 bReadEkin = (flags & CGLO_READEKIN);
183 /* This routine copies all the data to be summed to one big buffer
184 * using the t_bin struct.
187 /* First, we neeed to identify which enerd->term should be
188 communicated. Temperature and pressure terms should only be
189 communicated and summed when they need to be, to avoid repeating
190 the sums and overcounting. */
192 nener = filter_enerdterm(enerd->term, TRUE, copyenerd, bTemp, bPres, bEner);
194 /* First, the data that needs to be communicated with velocity verlet every time
195 This is just the constraint virial.*/
198 isv = add_binr(rb, DIM*DIM, svir[0]);
202 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
207 for (j = 0; (j < inputrec->opts.ngtc); j++)
211 itc0[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
213 if (bEkinAveVel && !bReadEkin)
215 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinf[0]);
219 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh[0]);
222 /* these probably need to be put into one of these categories */
224 idedl = add_binr(rb, 1, &(ekind->dekindl));
226 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
232 if ((bPres || !bVV) && bFirstIterate)
234 ifv = add_binr(rb, DIM*DIM, fvir[0]);
243 ie = add_binr(rb, nener, copyenerd);
248 rmsd_data = constr_rmsd_data(constr);
251 irmsd = add_binr(rb, inputrec->eI == eiSD2 ? 3 : 2, rmsd_data);
254 if (!NEED_MUTOT(*inputrec))
256 imu = add_binr(rb, DIM, mu_tot);
262 for (j = 0; (j < egNR); j++)
264 inn[j] = add_binr(rb, enerd->grpp.nener, enerd->grpp.ener[j]);
267 if (inputrec->efep != efepNO)
269 idvdll = add_bind(rb, efptNR, enerd->dvdl_lin);
270 idvdlnl = add_bind(rb, efptNR, enerd->dvdl_nonlin);
271 if (enerd->n_lambda > 0)
273 iepl = add_bind(rb, enerd->n_lambda, enerd->enerpart_lambda);
281 icm = add_binr(rb, DIM*vcm->nr, vcm->group_p[0]);
283 imass = add_binr(rb, vcm->nr, vcm->group_mass);
285 if (vcm->mode == ecmANGULAR)
287 icj = add_binr(rb, DIM*vcm->nr, vcm->group_j[0]);
289 icx = add_binr(rb, DIM*vcm->nr, vcm->group_x[0]);
291 ici = add_binr(rb, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
296 if (DOMAINDECOMP(cr))
298 nb = cr->dd->nbonded_local;
299 inb = add_bind(rb, 1, &nb);
304 isig = add_binr(rb, nsig, sig);
307 /* Global sum it all */
310 fprintf(debug, "Summing %d energies\n", rb->maxreal);
315 /* Extract all the data locally */
319 extract_binr(rb, isv, DIM*DIM, svir[0]);
322 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
327 for (j = 0; (j < inputrec->opts.ngtc); j++)
331 extract_binr(rb, itc0[j], DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
333 if (bEkinAveVel && !bReadEkin)
335 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinf[0]);
339 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinh[0]);
342 extract_binr(rb, idedl, 1, &(ekind->dekindl));
343 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
347 if ((bPres || !bVV) && bFirstIterate)
349 extract_binr(rb, ifv, DIM*DIM, fvir[0]);
356 extract_binr(rb, ie, nener, copyenerd);
359 extract_binr(rb, irmsd, inputrec->eI == eiSD2 ? 3 : 2, rmsd_data);
361 if (!NEED_MUTOT(*inputrec))
363 extract_binr(rb, imu, DIM, mu_tot);
366 for (j = 0; (j < egNR); j++)
368 extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.ener[j]);
370 if (inputrec->efep != efepNO)
372 extract_bind(rb, idvdll, efptNR, enerd->dvdl_lin);
373 extract_bind(rb, idvdlnl, efptNR, enerd->dvdl_nonlin);
374 if (enerd->n_lambda > 0)
376 extract_bind(rb, iepl, enerd->n_lambda, enerd->enerpart_lambda);
379 if (DOMAINDECOMP(cr))
381 extract_bind(rb, inb, 1, &nb);
382 if ((int)(nb + 0.5) != cr->dd->nbonded_global)
384 dd_print_missing_interactions(fplog, cr, (int)(nb + 0.5), top_global, state_local);
389 filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
395 extract_binr(rb, icm, DIM*vcm->nr, vcm->group_p[0]);
397 extract_binr(rb, imass, vcm->nr, vcm->group_mass);
399 if (vcm->mode == ecmANGULAR)
401 extract_binr(rb, icj, DIM*vcm->nr, vcm->group_j[0]);
403 extract_binr(rb, icx, DIM*vcm->nr, vcm->group_x[0]);
405 extract_binr(rb, ici, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
412 extract_binr(rb, isig, nsig, sig);
417 int do_per_step(gmx_int64_t step, gmx_int64_t nstep)
421 return ((step % nstep) == 0);