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45 #include "gromacs/domdec/domdec.h"
46 #include "gromacs/domdec/domdec_struct.h"
47 #include "gromacs/fileio/checkpoint.h"
48 #include "gromacs/fileio/xtcio.h"
49 #include "gromacs/gmxlib/network.h"
50 #include "gromacs/math/utilities.h"
51 #include "gromacs/math/vec.h"
52 #include "gromacs/mdlib/constr.h"
53 #include "gromacs/mdlib/md_support.h"
54 #include "gromacs/mdlib/rbin.h"
55 #include "gromacs/mdlib/tgroup.h"
56 #include "gromacs/mdlib/vcm.h"
57 #include "gromacs/mdtypes/commrec.h"
58 #include "gromacs/mdtypes/enerdata.h"
59 #include "gromacs/mdtypes/group.h"
60 #include "gromacs/mdtypes/inputrec.h"
61 #include "gromacs/mdtypes/md_enums.h"
62 #include "gromacs/utility/fatalerror.h"
63 #include "gromacs/utility/futil.h"
64 #include "gromacs/utility/smalloc.h"
66 typedef struct gmx_global_stat
73 gmx_global_stat_t global_stat_init(const t_inputrec* ir)
80 snew(gs->itc0, ir->opts.ngtc);
81 snew(gs->itc1, ir->opts.ngtc);
86 void global_stat_destroy(gmx_global_stat_t gs)
94 static int filter_enerdterm(const real* afrom, gmx_bool bToBuffer, real* ato, 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(const gmx_global_stat* gs,
141 gmx_enerdata_t* enerd,
145 const t_inputrec* inputrec,
146 gmx_ekindata_t* ekind,
147 const gmx::Constraints* constr,
151 int* totalNumberOfBondedInteractions,
152 gmx_bool bSumEkinhOld,
154 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
158 int ie = 0, ifv = 0, isv = 0, irmsd = 0, imu = 0;
159 int idedl = 0, idedlo = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
161 int icj = -1, ici = -1, icx = -1;
163 real copyenerd[F_NRE];
166 gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bReadEkin;
167 bool checkNumberOfBondedInteractions = (flags & CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS) != 0;
169 bVV = EI_VV(inputrec->eI);
170 bTemp = ((flags & CGLO_TEMPERATURE) != 0);
171 bEner = ((flags & CGLO_ENERGY) != 0);
172 bPres = ((flags & CGLO_PRESSURE) != 0);
173 bConstrVir = ((flags & CGLO_CONSTRAINT) != 0);
174 bEkinAveVel = (inputrec->eI == eiVV || (inputrec->eI == eiVVAK && bPres));
175 bReadEkin = ((flags & CGLO_READEKIN) != 0);
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]);
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 */
222 idedl = add_binr(rb, 1, &(ekind->dekindl));
225 idedlo = add_binr(rb, 1, &(ekind->dekindl_old));
227 if (ekind->cosacc.cos_accel != 0)
229 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
236 ifv = add_binr(rb, DIM * DIM, fvir[0]);
239 gmx::ArrayRef<real> rmsdData;
242 ie = add_binr(rb, nener, copyenerd);
245 rmsdData = constr->rmsdData();
246 if (!rmsdData.empty())
248 irmsd = add_binr(rb, 2, rmsdData.data());
251 if (!inputrecNeedMutot(inputrec))
253 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].data());
260 if (inputrec->efep != efepNO)
262 idvdll = add_bind(rb, efptNR, enerd->dvdl_lin);
263 idvdlnl = add_bind(rb, efptNR, enerd->dvdl_nonlin);
264 if (!enerd->enerpart_lambda.empty())
266 iepl = add_bind(rb, enerd->enerpart_lambda.size(), enerd->enerpart_lambda.data());
273 icm = add_binr(rb, DIM * vcm->nr, vcm->group_p[0]);
274 imass = add_binr(rb, vcm->nr, vcm->group_mass.data());
275 if (vcm->mode == ecmANGULAR)
277 icj = add_binr(rb, DIM * vcm->nr, vcm->group_j[0]);
278 icx = add_binr(rb, DIM * vcm->nr, vcm->group_x[0]);
279 ici = add_binr(rb, DIM * DIM * vcm->nr, vcm->group_i[0][0]);
283 if (checkNumberOfBondedInteractions)
285 nb = cr->dd->nbonded_local;
286 inb = add_bind(rb, 1, &nb);
290 isig = add_binr(rb, nsig, sig);
293 /* Global sum it all */
296 fprintf(debug, "Summing %d energies\n", rb->maxreal);
300 /* Extract all the data locally */
304 extract_binr(rb, isv, DIM * DIM, svir[0]);
307 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
312 for (j = 0; (j < inputrec->opts.ngtc); j++)
316 extract_binr(rb, itc0[j], DIM * DIM, ekind->tcstat[j].ekinh_old[0]);
318 if (bEkinAveVel && !bReadEkin)
320 extract_binr(rb, itc1[j], DIM * DIM, ekind->tcstat[j].ekinf[0]);
324 extract_binr(rb, itc1[j], DIM * DIM, ekind->tcstat[j].ekinh[0]);
327 extract_binr(rb, idedl, 1, &(ekind->dekindl));
330 extract_binr(rb, idedlo, 1, &(ekind->dekindl_old));
332 if (ekind->cosacc.cos_accel != 0)
334 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
340 extract_binr(rb, ifv, DIM * DIM, fvir[0]);
345 extract_binr(rb, ie, nener, copyenerd);
346 if (!rmsdData.empty())
348 extract_binr(rb, irmsd, rmsdData);
350 if (!inputrecNeedMutot(inputrec))
352 extract_binr(rb, imu, DIM, mu_tot);
355 for (j = 0; (j < egNR); j++)
357 extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.ener[j].data());
359 if (inputrec->efep != efepNO)
361 extract_bind(rb, idvdll, efptNR, enerd->dvdl_lin);
362 extract_bind(rb, idvdlnl, efptNR, enerd->dvdl_nonlin);
363 if (!enerd->enerpart_lambda.empty())
365 extract_bind(rb, iepl, enerd->enerpart_lambda.size(), enerd->enerpart_lambda.data());
369 filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
374 extract_binr(rb, icm, DIM * vcm->nr, vcm->group_p[0]);
375 extract_binr(rb, imass, vcm->nr, vcm->group_mass.data());
376 if (vcm->mode == ecmANGULAR)
378 extract_binr(rb, icj, DIM * vcm->nr, vcm->group_j[0]);
379 extract_binr(rb, icx, DIM * vcm->nr, vcm->group_x[0]);
380 extract_binr(rb, ici, DIM * DIM * vcm->nr, vcm->group_i[0][0]);
384 if (checkNumberOfBondedInteractions)
386 extract_bind(rb, inb, 1, &nb);
387 *totalNumberOfBondedInteractions = gmx::roundToInt(nb);
392 extract_binr(rb, isig, nsig, sig);