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45 #include "gromacs/domdec/domdec.h"
46 #include "gromacs/domdec/domdec_struct.h"
47 #include "gromacs/domdec/localtopologychecker.h"
48 #include "gromacs/fileio/checkpoint.h"
49 #include "gromacs/fileio/xtcio.h"
50 #include "gromacs/gmxlib/network.h"
51 #include "gromacs/math/utilities.h"
52 #include "gromacs/math/vec.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/mdtypes/observablesreducer.h"
63 #include "gromacs/utility/fatalerror.h"
64 #include "gromacs/utility/futil.h"
65 #include "gromacs/utility/smalloc.h"
67 typedef struct gmx_global_stat
74 gmx_global_stat_t global_stat_init(const t_inputrec* ir)
81 snew(gs->itc0, ir->opts.ngtc);
82 snew(gs->itc1, ir->opts.ngtc);
87 void global_stat_destroy(gmx_global_stat_t gs)
95 static int filter_enerdterm(const real* afrom, gmx_bool bToBuffer, real* ato, gmx_bool bTemp, gmx_bool bPres, gmx_bool bEner)
101 for (i = 0; i < F_NRE; i++)
118 ato[to++] = afrom[from++];
125 ato[to++] = afrom[from++];
130 // Don't reduce total and conserved energy
131 // because they are computed later (see #4301)
136 ato[to++] = afrom[from++];
145 void global_stat(const gmx_global_stat& gs,
147 gmx_enerdata_t* enerd,
150 const t_inputrec& inputrec,
151 gmx_ekindata_t* ekind,
152 gmx::ArrayRef<real> constraintsRmsdData,
154 gmx::ArrayRef<real> sig,
158 gmx::ObservablesReducer* observablesReducer)
159 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
161 int ie = 0, ifv = 0, isv = 0, irmsd = 0;
162 int idedl = 0, idedlo = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
164 int icj = -1, ici = -1, icx = -1;
166 bool checkNumberOfBondedInteractions = (flags & CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS) != 0;
167 bool bVV = EI_VV(inputrec.eI);
168 bool bTemp = ((flags & CGLO_TEMPERATURE) != 0);
169 bool bEner = ((flags & CGLO_ENERGY) != 0);
170 bool bPres = ((flags & CGLO_PRESSURE) != 0);
171 bool bConstrVir = ((flags & CGLO_CONSTRAINT) != 0);
172 bool bEkinAveVel = (inputrec.eI == IntegrationAlgorithm::VV
173 || (inputrec.eI == IntegrationAlgorithm::VVAK && bPres));
174 bool bReadEkin = ((flags & CGLO_READEKIN) != 0);
176 // This structure implements something akin to a vector. As
177 // modules add their data into it with add_bin[rd], they save the
178 // index it returns, which allows them to look up their data later
179 // after the reduction with extract_bin[rd]. The various index
180 // variables are mostly named following the pattern
181 // "i<abbreviation for module>".
188 /* This routine copies all the data to be summed to one big buffer
189 * using the t_bin struct.
192 /* First, we neeed to identify which enerd->term should be
193 communicated. Temperature and pressure terms should only be
194 communicated and summed when they need to be, to avoid repeating
195 the sums and overcounting. */
197 std::array<real, F_NRE> copyenerd;
198 int nener = filter_enerdterm(enerd->term.data(), TRUE, copyenerd.data(), bTemp, bPres, bEner);
200 /* First, the data that needs to be communicated with velocity verlet every time
201 This is just the constraint virial.*/
204 isv = add_binr(rb, DIM * DIM, svir[0]);
207 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
212 for (int j = 0; (j < inputrec.opts.ngtc); j++)
216 itc0[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinh_old[0]);
218 if (bEkinAveVel && !bReadEkin)
220 itc1[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinf[0]);
224 itc1[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinh[0]);
227 /* these probably need to be put into one of these categories */
228 idedl = add_binr(rb, 1, &(ekind->dekindl));
231 idedlo = add_binr(rb, 1, &(ekind->dekindl_old));
233 if (ekind->cosacc.cos_accel != 0)
235 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
242 ifv = add_binr(rb, DIM * DIM, fvir[0]);
245 gmx::EnumerationArray<NonBondedEnergyTerms, int> inn;
248 ie = add_binr(rb, nener, copyenerd.data());
249 if (!constraintsRmsdData.empty())
251 irmsd = add_binr(rb, 2, constraintsRmsdData.data());
253 for (auto key : gmx::keysOf(inn))
255 inn[key] = add_binr(rb, enerd->grpp.nener, enerd->grpp.energyGroupPairTerms[key].data());
257 if (inputrec.efep != FreeEnergyPerturbationType::No)
259 idvdll = add_bind(rb, enerd->dvdl_lin);
260 idvdlnl = add_bind(rb, enerd->dvdl_nonlin);
261 if (enerd->foreignLambdaTerms.numLambdas() > 0)
264 enerd->foreignLambdaTerms.energies().size(),
265 enerd->foreignLambdaTerms.energies().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 == ComRemovalAlgorithm::Angular)
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]);
283 if (checkNumberOfBondedInteractions)
285 GMX_RELEASE_ASSERT(DOMAINDECOMP(cr),
286 "No need to check number of bonded interactions when not using domain "
288 nb = cr->dd->localTopologyChecker->numBondedInteractions();
289 inb = add_bind(rb, 1, &nb);
293 isig = add_binr(rb, sig);
296 gmx::ArrayRef<double> observablesReducerBuffer = observablesReducer->communicationBuffer();
297 int tbinIndexForObservablesReducer = 0;
298 if (!observablesReducerBuffer.empty())
300 tbinIndexForObservablesReducer =
301 add_bind(rb, observablesReducerBuffer.ssize(), observablesReducerBuffer.data());
306 /* Extract all the data locally */
310 extract_binr(rb, isv, DIM * DIM, svir[0]);
313 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
318 for (int j = 0; (j < inputrec.opts.ngtc); j++)
322 extract_binr(rb, itc0[j], DIM * DIM, ekind->tcstat[j].ekinh_old[0]);
324 if (bEkinAveVel && !bReadEkin)
326 extract_binr(rb, itc1[j], DIM * DIM, ekind->tcstat[j].ekinf[0]);
330 extract_binr(rb, itc1[j], DIM * DIM, ekind->tcstat[j].ekinh[0]);
333 extract_binr(rb, idedl, 1, &(ekind->dekindl));
336 extract_binr(rb, idedlo, 1, &(ekind->dekindl_old));
338 if (ekind->cosacc.cos_accel != 0)
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.data());
352 if (!constraintsRmsdData.empty())
354 extract_binr(rb, irmsd, constraintsRmsdData);
356 for (auto key : gmx::keysOf(inn))
358 extract_binr(rb, inn[key], enerd->grpp.nener, enerd->grpp.energyGroupPairTerms[key].data());
360 if (inputrec.efep != FreeEnergyPerturbationType::No)
362 extract_bind(rb, idvdll, enerd->dvdl_lin);
363 extract_bind(rb, idvdlnl, enerd->dvdl_nonlin);
364 if (enerd->foreignLambdaTerms.numLambdas() > 0)
368 enerd->foreignLambdaTerms.energies().size(),
369 enerd->foreignLambdaTerms.energies().data());
373 filter_enerdterm(copyenerd.data(), FALSE, enerd->term.data(), bTemp, bPres, bEner);
378 extract_binr(rb, icm, DIM * vcm->nr, vcm->group_p[0]);
379 extract_binr(rb, imass, vcm->nr, vcm->group_mass.data());
380 if (vcm->mode == ComRemovalAlgorithm::Angular)
382 extract_binr(rb, icj, DIM * vcm->nr, vcm->group_j[0]);
383 extract_binr(rb, icx, DIM * vcm->nr, vcm->group_x[0]);
384 extract_binr(rb, ici, DIM * DIM * vcm->nr, vcm->group_i[0][0]);
388 if (checkNumberOfBondedInteractions)
390 extract_bind(rb, inb, 1, &nb);
391 GMX_RELEASE_ASSERT(DOMAINDECOMP(cr),
392 "No need to check number of bonded interactions when not using domain "
394 cr->dd->localTopologyChecker->setNumberOfBondedInteractionsOverAllDomains(gmx::roundToInt(nb));
399 extract_binr(rb, isig, sig);
402 if (!observablesReducerBuffer.empty())
405 tbinIndexForObservablesReducer,
406 observablesReducerBuffer.ssize(),
407 observablesReducerBuffer.data());
408 observablesReducer->reductionComplete(step);