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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"
65 #include "md_support.h"
69 typedef struct gmx_global_stat
76 gmx_global_stat_t global_stat_init(t_inputrec *ir)
83 snew(gs->itc0, ir->opts.ngtc);
84 snew(gs->itc1, ir->opts.ngtc);
89 void global_stat_destroy(gmx_global_stat_t gs)
97 static int filter_enerdterm(real *afrom, gmx_bool bToBuffer, real *ato,
98 gmx_bool bTemp, gmx_bool bPres, gmx_bool bEner)
104 for (i = 0; i < F_NRE; i++)
121 ato[to++] = afrom[from++];
128 ato[to++] = afrom[from++];
134 ato[to++] = afrom[from++];
143 void global_stat(FILE *fplog, gmx_global_stat_t gs,
144 t_commrec *cr, gmx_enerdata_t *enerd,
145 tensor fvir, tensor svir, rvec mu_tot,
146 t_inputrec *inputrec,
147 gmx_ekindata_t *ekind, gmx_constr_t constr,
150 gmx_mtop_t *top_global, t_state *state_local,
151 gmx_bool bSumEkinhOld, int flags)
152 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
156 int ie = 0, ifv = 0, isv = 0, irmsd = 0, imu = 0;
157 int idedl = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
159 int icj = -1, ici = -1, icx = -1;
161 real copyenerd[F_NRE];
163 real *rmsd_data = NULL;
165 gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bFirstIterate, bReadEkin;
167 bVV = EI_VV(inputrec->eI);
168 bTemp = flags & CGLO_TEMPERATURE;
169 bEner = flags & CGLO_ENERGY;
170 bPres = (flags & CGLO_PRESSURE);
171 bConstrVir = (flags & CGLO_CONSTRAINT);
172 bFirstIterate = (flags & CGLO_FIRSTITERATE);
173 bEkinAveVel = (inputrec->eI == eiVV || (inputrec->eI == eiVVAK && bPres));
174 bReadEkin = (flags & CGLO_READEKIN);
182 /* This routine copies all the data to be summed to one big buffer
183 * using the t_bin struct.
186 /* First, we neeed to identify which enerd->term should be
187 communicated. Temperature and pressure terms should only be
188 communicated and summed when they need to be, to avoid repeating
189 the sums and overcounting. */
191 nener = filter_enerdterm(enerd->term, TRUE, copyenerd, bTemp, bPres, bEner);
193 /* First, the data that needs to be communicated with velocity verlet every time
194 This is just the constraint virial.*/
197 isv = add_binr(rb, DIM*DIM, svir[0]);
201 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
206 for (j = 0; (j < inputrec->opts.ngtc); j++)
210 itc0[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
212 if (bEkinAveVel && !bReadEkin)
214 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinf[0]);
218 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh[0]);
221 /* these probably need to be put into one of these categories */
223 idedl = add_binr(rb, 1, &(ekind->dekindl));
225 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
231 if ((bPres || !bVV) && bFirstIterate)
233 ifv = add_binr(rb, DIM*DIM, fvir[0]);
242 ie = add_binr(rb, nener, copyenerd);
247 rmsd_data = constr_rmsd_data(constr);
250 irmsd = add_binr(rb, inputrec->eI == eiSD2 ? 3 : 2, rmsd_data);
253 if (!NEED_MUTOT(*inputrec))
255 imu = add_binr(rb, DIM, mu_tot);
261 for (j = 0; (j < egNR); j++)
263 inn[j] = add_binr(rb, enerd->grpp.nener, enerd->grpp.ener[j]);
266 if (inputrec->efep != efepNO)
268 idvdll = add_bind(rb, efptNR, enerd->dvdl_lin);
269 idvdlnl = add_bind(rb, efptNR, enerd->dvdl_nonlin);
270 if (enerd->n_lambda > 0)
272 iepl = add_bind(rb, enerd->n_lambda, enerd->enerpart_lambda);
280 icm = add_binr(rb, DIM*vcm->nr, vcm->group_p[0]);
282 imass = add_binr(rb, vcm->nr, vcm->group_mass);
284 if (vcm->mode == ecmANGULAR)
286 icj = add_binr(rb, DIM*vcm->nr, vcm->group_j[0]);
288 icx = add_binr(rb, DIM*vcm->nr, vcm->group_x[0]);
290 ici = add_binr(rb, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
295 if (DOMAINDECOMP(cr))
297 nb = cr->dd->nbonded_local;
298 inb = add_bind(rb, 1, &nb);
303 isig = add_binr(rb, nsig, sig);
306 /* Global sum it all */
309 fprintf(debug, "Summing %d energies\n", rb->maxreal);
314 /* Extract all the data locally */
318 extract_binr(rb, isv, DIM*DIM, svir[0]);
321 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
326 for (j = 0; (j < inputrec->opts.ngtc); j++)
330 extract_binr(rb, itc0[j], DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
332 if (bEkinAveVel && !bReadEkin)
334 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinf[0]);
338 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinh[0]);
341 extract_binr(rb, idedl, 1, &(ekind->dekindl));
342 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
346 if ((bPres || !bVV) && bFirstIterate)
348 extract_binr(rb, ifv, DIM*DIM, fvir[0]);
355 extract_binr(rb, ie, nener, copyenerd);
358 extract_binr(rb, irmsd, inputrec->eI == eiSD2 ? 3 : 2, rmsd_data);
360 if (!NEED_MUTOT(*inputrec))
362 extract_binr(rb, imu, DIM, mu_tot);
365 for (j = 0; (j < egNR); j++)
367 extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.ener[j]);
369 if (inputrec->efep != efepNO)
371 extract_bind(rb, idvdll, efptNR, enerd->dvdl_lin);
372 extract_bind(rb, idvdlnl, efptNR, enerd->dvdl_nonlin);
373 if (enerd->n_lambda > 0)
375 extract_bind(rb, iepl, enerd->n_lambda, enerd->enerpart_lambda);
378 if (DOMAINDECOMP(cr))
380 extract_bind(rb, inb, 1, &nb);
381 if ((int)(nb + 0.5) != cr->dd->nbonded_global)
383 dd_print_missing_interactions(fplog, cr, (int)(nb + 0.5), top_global, state_local);
388 filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
394 extract_binr(rb, icm, DIM*vcm->nr, vcm->group_p[0]);
396 extract_binr(rb, imass, vcm->nr, vcm->group_mass);
398 if (vcm->mode == ecmANGULAR)
400 extract_binr(rb, icj, DIM*vcm->nr, vcm->group_j[0]);
402 extract_binr(rb, icx, DIM*vcm->nr, vcm->group_x[0]);
404 extract_binr(rb, ici, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
411 extract_binr(rb, isig, nsig, sig);
416 int do_per_step(gmx_int64_t step, gmx_int64_t nstep)
420 return ((step % nstep) == 0);