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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/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,
143 const t_inputrec* inputrec,
144 gmx_ekindata_t* ekind,
145 gmx::ArrayRef<real> constraintsRmsdData,
151 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
155 int ie = 0, ifv = 0, isv = 0, irmsd = 0;
156 int idedl = 0, idedlo = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
158 int icj = -1, ici = -1, icx = -1;
159 int inn[static_cast<int>(NonBondedEnergyTerms::Count)];
160 real copyenerd[F_NRE];
163 gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bReadEkin;
164 bool checkNumberOfBondedInteractions = (flags & CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS) != 0;
166 bVV = EI_VV(inputrec->eI);
167 bTemp = ((flags & CGLO_TEMPERATURE) != 0);
168 bEner = ((flags & CGLO_ENERGY) != 0);
169 bPres = ((flags & CGLO_PRESSURE) != 0);
170 bConstrVir = ((flags & CGLO_CONSTRAINT) != 0);
171 bEkinAveVel = (inputrec->eI == IntegrationAlgorithm::VV
172 || (inputrec->eI == IntegrationAlgorithm::VVAK && bPres));
173 bReadEkin = ((flags & CGLO_READEKIN) != 0);
181 /* This routine copies all the data to be summed to one big buffer
182 * using the t_bin struct.
185 /* First, we neeed to identify which enerd->term should be
186 communicated. Temperature and pressure terms should only be
187 communicated and summed when they need to be, to avoid repeating
188 the sums and overcounting. */
190 nener = filter_enerdterm(enerd->term, TRUE, copyenerd, bTemp, bPres, bEner);
192 /* First, the data that needs to be communicated with velocity verlet every time
193 This is just the constraint virial.*/
196 isv = add_binr(rb, DIM * DIM, svir[0]);
199 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
204 for (j = 0; (j < inputrec->opts.ngtc); j++)
208 itc0[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinh_old[0]);
210 if (bEkinAveVel && !bReadEkin)
212 itc1[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinf[0]);
216 itc1[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinh[0]);
219 /* these probably need to be put into one of these categories */
220 idedl = add_binr(rb, 1, &(ekind->dekindl));
223 idedlo = add_binr(rb, 1, &(ekind->dekindl_old));
225 if (ekind->cosacc.cos_accel != 0)
227 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
234 ifv = add_binr(rb, DIM * DIM, fvir[0]);
239 ie = add_binr(rb, nener, copyenerd);
240 if (!constraintsRmsdData.empty())
242 irmsd = add_binr(rb, 2, constraintsRmsdData.data());
245 for (j = 0; (j < static_cast<int>(NonBondedEnergyTerms::Count)); j++)
247 inn[j] = add_binr(rb, enerd->grpp.nener, enerd->grpp.energyGroupPairTerms[j].data());
249 if (inputrec->efep != FreeEnergyPerturbationType::No)
251 idvdll = add_bind(rb, enerd->dvdl_lin);
252 idvdlnl = add_bind(rb, enerd->dvdl_nonlin);
253 if (enerd->foreignLambdaTerms.numLambdas() > 0)
256 enerd->foreignLambdaTerms.energies().size(),
257 enerd->foreignLambdaTerms.energies().data());
264 icm = add_binr(rb, DIM * vcm->nr, vcm->group_p[0]);
265 imass = add_binr(rb, vcm->nr, vcm->group_mass.data());
266 if (vcm->mode == ComRemovalAlgorithm::Angular)
268 icj = add_binr(rb, DIM * vcm->nr, vcm->group_j[0]);
269 icx = add_binr(rb, DIM * vcm->nr, vcm->group_x[0]);
270 ici = add_binr(rb, DIM * DIM * vcm->nr, vcm->group_i[0][0]);
274 if (checkNumberOfBondedInteractions)
276 GMX_RELEASE_ASSERT(DOMAINDECOMP(cr),
277 "No need to check number of bonded interactions when not using domain "
279 nb = numBondedInteractions(*cr->dd);
280 inb = add_bind(rb, 1, &nb);
284 isig = add_binr(rb, nsig, sig);
287 /* Global sum it all */
290 fprintf(debug, "Summing %d energies\n", rb->maxreal);
294 /* Extract all the data locally */
298 extract_binr(rb, isv, DIM * DIM, svir[0]);
301 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
306 for (j = 0; (j < inputrec->opts.ngtc); j++)
310 extract_binr(rb, itc0[j], DIM * DIM, ekind->tcstat[j].ekinh_old[0]);
312 if (bEkinAveVel && !bReadEkin)
314 extract_binr(rb, itc1[j], DIM * DIM, ekind->tcstat[j].ekinf[0]);
318 extract_binr(rb, itc1[j], DIM * DIM, ekind->tcstat[j].ekinh[0]);
321 extract_binr(rb, idedl, 1, &(ekind->dekindl));
324 extract_binr(rb, idedlo, 1, &(ekind->dekindl_old));
326 if (ekind->cosacc.cos_accel != 0)
328 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
334 extract_binr(rb, ifv, DIM * DIM, fvir[0]);
339 extract_binr(rb, ie, nener, copyenerd);
340 if (!constraintsRmsdData.empty())
342 extract_binr(rb, irmsd, constraintsRmsdData);
345 for (j = 0; (j < static_cast<int>(NonBondedEnergyTerms::Count)); j++)
347 extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.energyGroupPairTerms[j].data());
349 if (inputrec->efep != FreeEnergyPerturbationType::No)
351 extract_bind(rb, idvdll, enerd->dvdl_lin);
352 extract_bind(rb, idvdlnl, enerd->dvdl_nonlin);
353 if (enerd->foreignLambdaTerms.numLambdas() > 0)
357 enerd->foreignLambdaTerms.energies().size(),
358 enerd->foreignLambdaTerms.energies().data());
362 filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
367 extract_binr(rb, icm, DIM * vcm->nr, vcm->group_p[0]);
368 extract_binr(rb, imass, vcm->nr, vcm->group_mass.data());
369 if (vcm->mode == ComRemovalAlgorithm::Angular)
371 extract_binr(rb, icj, DIM * vcm->nr, vcm->group_j[0]);
372 extract_binr(rb, icx, DIM * vcm->nr, vcm->group_x[0]);
373 extract_binr(rb, ici, DIM * DIM * vcm->nr, vcm->group_i[0][0]);
377 if (checkNumberOfBondedInteractions)
379 extract_bind(rb, inb, 1, &nb);
380 GMX_RELEASE_ASSERT(DOMAINDECOMP(cr),
381 "No need to check number of bonded interactions when not using domain "
383 setNumberOfBondedInteractionsOverAllDomains(*cr->dd, gmx::roundToInt(nb));
388 extract_binr(rb, isig, nsig, sig);