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42 #include "gromacs/domdec/domdec.h"
43 #include "gromacs/domdec/domdec_struct.h"
44 #include "gromacs/fileio/checkpoint.h"
45 #include "gromacs/fileio/xtcio.h"
46 #include "gromacs/gmxlib/network.h"
47 #include "gromacs/math/utilities.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/mdlib/constr.h"
50 #include "gromacs/mdlib/force.h"
51 #include "gromacs/mdlib/md_support.h"
52 #include "gromacs/mdlib/mdrun.h"
53 #include "gromacs/mdlib/rbin.h"
54 #include "gromacs/mdlib/sim_util.h"
55 #include "gromacs/mdlib/tgroup.h"
56 #include "gromacs/mdlib/vcm.h"
57 #include "gromacs/mdtypes/commrec.h"
58 #include "gromacs/mdtypes/group.h"
59 #include "gromacs/mdtypes/inputrec.h"
60 #include "gromacs/mdtypes/md_enums.h"
61 #include "gromacs/utility/fatalerror.h"
62 #include "gromacs/utility/futil.h"
63 #include "gromacs/utility/smalloc.h"
65 typedef struct gmx_global_stat
72 gmx_global_stat_t global_stat_init(t_inputrec *ir)
79 snew(gs->itc0, ir->opts.ngtc);
80 snew(gs->itc1, ir->opts.ngtc);
85 void global_stat_destroy(gmx_global_stat_t gs)
93 static int filter_enerdterm(real *afrom, gmx_bool bToBuffer, real *ato,
94 gmx_bool bTemp, gmx_bool bPres, gmx_bool bEner)
100 for (i = 0; i < F_NRE; i++)
117 ato[to++] = afrom[from++];
124 ato[to++] = afrom[from++];
130 ato[to++] = afrom[from++];
139 void global_stat(gmx_global_stat_t gs,
140 t_commrec *cr, gmx_enerdata_t *enerd,
141 tensor fvir, tensor svir, rvec mu_tot,
142 t_inputrec *inputrec,
143 gmx_ekindata_t *ekind, gmx_constr_t constr,
146 int *totalNumberOfBondedInteractions,
147 gmx_bool bSumEkinhOld, int flags)
148 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
152 int ie = 0, ifv = 0, isv = 0, irmsd = 0, imu = 0;
153 int idedl = 0, idedlo = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
155 int icj = -1, ici = -1, icx = -1;
157 real copyenerd[F_NRE];
159 real *rmsd_data = NULL;
161 gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bReadEkin;
162 bool checkNumberOfBondedInteractions = flags & CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS;
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 bEkinAveVel = (inputrec->eI == eiVV || (inputrec->eI == eiVVAK && bPres));
170 bReadEkin = (flags & CGLO_READEKIN);
178 /* This routine copies all the data to be summed to one big buffer
179 * using the t_bin struct.
182 /* First, we neeed to identify which enerd->term should be
183 communicated. Temperature and pressure terms should only be
184 communicated and summed when they need to be, to avoid repeating
185 the sums and overcounting. */
187 nener = filter_enerdterm(enerd->term, TRUE, copyenerd, bTemp, bPres, bEner);
189 /* First, the data that needs to be communicated with velocity verlet every time
190 This is just the constraint virial.*/
193 isv = add_binr(rb, DIM*DIM, svir[0]);
197 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
202 for (j = 0; (j < inputrec->opts.ngtc); j++)
206 itc0[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
208 if (bEkinAveVel && !bReadEkin)
210 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinf[0]);
214 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh[0]);
217 /* these probably need to be put into one of these categories */
219 idedl = add_binr(rb, 1, &(ekind->dekindl));
222 idedlo = add_binr(rb, 1, &(ekind->dekindl_old));
225 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
233 ifv = add_binr(rb, DIM*DIM, fvir[0]);
240 ie = add_binr(rb, nener, copyenerd);
244 rmsd_data = constr_rmsd_data(constr);
247 irmsd = add_binr(rb, 2, rmsd_data);
250 if (!inputrecNeedMutot(inputrec))
252 imu = add_binr(rb, DIM, mu_tot);
256 for (j = 0; (j < egNR); j++)
258 inn[j] = add_binr(rb, enerd->grpp.nener, enerd->grpp.ener[j]);
261 if (inputrec->efep != efepNO)
263 idvdll = add_bind(rb, efptNR, enerd->dvdl_lin);
264 idvdlnl = add_bind(rb, efptNR, enerd->dvdl_nonlin);
265 if (enerd->n_lambda > 0)
267 iepl = add_bind(rb, enerd->n_lambda, enerd->enerpart_lambda);
274 icm = add_binr(rb, DIM*vcm->nr, vcm->group_p[0]);
276 imass = add_binr(rb, vcm->nr, vcm->group_mass);
278 if (vcm->mode == ecmANGULAR)
280 icj = add_binr(rb, DIM*vcm->nr, vcm->group_j[0]);
282 icx = add_binr(rb, DIM*vcm->nr, vcm->group_x[0]);
284 ici = add_binr(rb, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
289 if (checkNumberOfBondedInteractions)
291 nb = cr->dd->nbonded_local;
292 inb = add_bind(rb, 1, &nb);
297 isig = add_binr(rb, nsig, sig);
300 /* Global sum it all */
303 fprintf(debug, "Summing %d energies\n", rb->maxreal);
308 /* Extract all the data locally */
312 extract_binr(rb, isv, DIM*DIM, svir[0]);
315 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
320 for (j = 0; (j < inputrec->opts.ngtc); j++)
324 extract_binr(rb, itc0[j], DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
326 if (bEkinAveVel && !bReadEkin)
328 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinf[0]);
332 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinh[0]);
335 extract_binr(rb, idedl, 1, &(ekind->dekindl));
338 extract_binr(rb, idedlo, 1, &(ekind->dekindl_old));
340 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
346 extract_binr(rb, ifv, DIM*DIM, fvir[0]);
351 extract_binr(rb, ie, nener, copyenerd);
354 extract_binr(rb, irmsd, 2, rmsd_data);
356 if (!inputrecNeedMutot(inputrec))
358 extract_binr(rb, imu, DIM, mu_tot);
361 for (j = 0; (j < egNR); j++)
363 extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.ener[j]);
365 if (inputrec->efep != efepNO)
367 extract_bind(rb, idvdll, efptNR, enerd->dvdl_lin);
368 extract_bind(rb, idvdlnl, efptNR, enerd->dvdl_nonlin);
369 if (enerd->n_lambda > 0)
371 extract_bind(rb, iepl, enerd->n_lambda, enerd->enerpart_lambda);
376 filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
381 extract_binr(rb, icm, DIM*vcm->nr, vcm->group_p[0]);
383 extract_binr(rb, imass, vcm->nr, vcm->group_mass);
385 if (vcm->mode == ecmANGULAR)
387 extract_binr(rb, icj, DIM*vcm->nr, vcm->group_j[0]);
389 extract_binr(rb, icx, DIM*vcm->nr, vcm->group_x[0]);
391 extract_binr(rb, ici, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
396 if (checkNumberOfBondedInteractions)
398 extract_bind(rb, inb, 1, &nb);
399 *totalNumberOfBondedInteractions = static_cast<int>(nb+0.5);
404 extract_binr(rb, isig, nsig, sig);
409 int do_per_step(gmx_int64_t step, gmx_int64_t nstep)
413 return ((step % nstep) == 0);