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44 #include "gromacs/domdec/domdec.h"
45 #include "gromacs/domdec/domdec_struct.h"
46 #include "gromacs/fileio/checkpoint.h"
47 #include "gromacs/fileio/xtcio.h"
48 #include "gromacs/gmxlib/network.h"
49 #include "gromacs/math/utilities.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/mdlib/constr.h"
52 #include "gromacs/mdlib/md_support.h"
53 #include "gromacs/mdlib/rbin.h"
54 #include "gromacs/mdlib/tgroup.h"
55 #include "gromacs/mdlib/vcm.h"
56 #include "gromacs/mdtypes/commrec.h"
57 #include "gromacs/mdtypes/enerdata.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(const 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(const real* afrom, gmx_bool bToBuffer, real* ato, gmx_bool bTemp, gmx_bool bPres, gmx_bool bEner)
99 for (i = 0; i < F_NRE; i++)
116 ato[to++] = afrom[from++];
123 ato[to++] = afrom[from++];
129 ato[to++] = afrom[from++];
138 void global_stat(const gmx_global_stat* gs,
140 gmx_enerdata_t* enerd,
144 const t_inputrec* inputrec,
145 gmx_ekindata_t* ekind,
146 const gmx::Constraints* constr,
150 int* totalNumberOfBondedInteractions,
151 gmx_bool bSumEkinhOld,
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, idedlo = 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];
165 gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bReadEkin;
166 bool checkNumberOfBondedInteractions = (flags & CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS) != 0;
168 bVV = EI_VV(inputrec->eI);
169 bTemp = ((flags & CGLO_TEMPERATURE) != 0);
170 bEner = ((flags & CGLO_ENERGY) != 0);
171 bPres = ((flags & CGLO_PRESSURE) != 0);
172 bConstrVir = ((flags & CGLO_CONSTRAINT) != 0);
173 bEkinAveVel = (inputrec->eI == eiVV || (inputrec->eI == eiVVAK && bPres));
174 bReadEkin = ((flags & CGLO_READEKIN) != 0);
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]);
200 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
205 for (j = 0; (j < inputrec->opts.ngtc); j++)
209 itc0[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinh_old[0]);
211 if (bEkinAveVel && !bReadEkin)
213 itc1[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinf[0]);
217 itc1[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinh[0]);
220 /* these probably need to be put into one of these categories */
221 idedl = add_binr(rb, 1, &(ekind->dekindl));
224 idedlo = add_binr(rb, 1, &(ekind->dekindl_old));
226 if (ekind->cosacc.cos_accel != 0)
228 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
235 ifv = add_binr(rb, DIM * DIM, fvir[0]);
238 gmx::ArrayRef<real> rmsdData;
241 ie = add_binr(rb, nener, copyenerd);
244 rmsdData = constr->rmsdData();
245 if (!rmsdData.empty())
247 irmsd = add_binr(rb, 2, rmsdData.data());
250 if (!inputrecNeedMutot(inputrec))
252 imu = add_binr(rb, DIM, mu_tot);
255 for (j = 0; (j < egNR); j++)
257 inn[j] = add_binr(rb, enerd->grpp.nener, enerd->grpp.ener[j].data());
259 if (inputrec->efep != efepNO)
261 idvdll = add_bind(rb, efptNR, enerd->dvdl_lin);
262 idvdlnl = add_bind(rb, efptNR, enerd->dvdl_nonlin);
263 if (!enerd->enerpart_lambda.empty())
265 iepl = add_bind(rb, enerd->enerpart_lambda.size(), enerd->enerpart_lambda.data());
272 icm = add_binr(rb, DIM * vcm->nr, vcm->group_p[0]);
273 imass = add_binr(rb, vcm->nr, vcm->group_mass.data());
274 if (vcm->mode == ecmANGULAR)
276 icj = add_binr(rb, DIM * vcm->nr, vcm->group_j[0]);
277 icx = add_binr(rb, DIM * vcm->nr, vcm->group_x[0]);
278 ici = add_binr(rb, DIM * DIM * vcm->nr, vcm->group_i[0][0]);
282 if (checkNumberOfBondedInteractions)
284 nb = cr->dd->nbonded_local;
285 inb = add_bind(rb, 1, &nb);
289 isig = add_binr(rb, nsig, sig);
292 /* Global sum it all */
295 fprintf(debug, "Summing %d energies\n", rb->maxreal);
299 /* Extract all the data locally */
303 extract_binr(rb, isv, DIM * DIM, svir[0]);
306 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
311 for (j = 0; (j < inputrec->opts.ngtc); j++)
315 extract_binr(rb, itc0[j], DIM * DIM, ekind->tcstat[j].ekinh_old[0]);
317 if (bEkinAveVel && !bReadEkin)
319 extract_binr(rb, itc1[j], DIM * DIM, ekind->tcstat[j].ekinf[0]);
323 extract_binr(rb, itc1[j], DIM * DIM, ekind->tcstat[j].ekinh[0]);
326 extract_binr(rb, idedl, 1, &(ekind->dekindl));
329 extract_binr(rb, idedlo, 1, &(ekind->dekindl_old));
331 if (ekind->cosacc.cos_accel != 0)
333 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
339 extract_binr(rb, ifv, DIM * DIM, fvir[0]);
344 extract_binr(rb, ie, nener, copyenerd);
345 if (!rmsdData.empty())
347 extract_binr(rb, irmsd, rmsdData);
349 if (!inputrecNeedMutot(inputrec))
351 extract_binr(rb, imu, DIM, mu_tot);
354 for (j = 0; (j < egNR); j++)
356 extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.ener[j].data());
358 if (inputrec->efep != efepNO)
360 extract_bind(rb, idvdll, efptNR, enerd->dvdl_lin);
361 extract_bind(rb, idvdlnl, efptNR, enerd->dvdl_nonlin);
362 if (!enerd->enerpart_lambda.empty())
364 extract_bind(rb, iepl, enerd->enerpart_lambda.size(), enerd->enerpart_lambda.data());
368 filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
373 extract_binr(rb, icm, DIM * vcm->nr, vcm->group_p[0]);
374 extract_binr(rb, imass, vcm->nr, vcm->group_mass.data());
375 if (vcm->mode == ecmANGULAR)
377 extract_binr(rb, icj, DIM * vcm->nr, vcm->group_j[0]);
378 extract_binr(rb, icx, DIM * vcm->nr, vcm->group_x[0]);
379 extract_binr(rb, ici, DIM * DIM * vcm->nr, vcm->group_i[0][0]);
383 if (checkNumberOfBondedInteractions)
385 extract_bind(rb, inb, 1, &nb);
386 *totalNumberOfBondedInteractions = gmx::roundToInt(nb);
391 extract_binr(rb, isig, nsig, sig);