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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,
147 gmx::ArrayRef<real> sig,
150 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
152 int ie = 0, ifv = 0, isv = 0, irmsd = 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 bool checkNumberOfBondedInteractions = (flags & CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS) != 0;
158 bool bVV = EI_VV(inputrec.eI);
159 bool bTemp = ((flags & CGLO_TEMPERATURE) != 0);
160 bool bEner = ((flags & CGLO_ENERGY) != 0);
161 bool bPres = ((flags & CGLO_PRESSURE) != 0);
162 bool bConstrVir = ((flags & CGLO_CONSTRAINT) != 0);
163 bool bEkinAveVel = (inputrec.eI == IntegrationAlgorithm::VV
164 || (inputrec.eI == IntegrationAlgorithm::VVAK && bPres));
165 bool bReadEkin = ((flags & CGLO_READEKIN) != 0);
173 /* This routine copies all the data to be summed to one big buffer
174 * using the t_bin struct.
177 /* First, we neeed to identify which enerd->term should be
178 communicated. Temperature and pressure terms should only be
179 communicated and summed when they need to be, to avoid repeating
180 the sums and overcounting. */
182 std::array<real, F_NRE> copyenerd;
183 int nener = filter_enerdterm(enerd->term.data(), TRUE, copyenerd.data(), bTemp, bPres, bEner);
185 /* First, the data that needs to be communicated with velocity verlet every time
186 This is just the constraint virial.*/
189 isv = add_binr(rb, DIM * DIM, svir[0]);
192 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
197 for (int j = 0; (j < inputrec.opts.ngtc); j++)
201 itc0[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinh_old[0]);
203 if (bEkinAveVel && !bReadEkin)
205 itc1[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinf[0]);
209 itc1[j] = add_binr(rb, DIM * DIM, ekind->tcstat[j].ekinh[0]);
212 /* these probably need to be put into one of these categories */
213 idedl = add_binr(rb, 1, &(ekind->dekindl));
216 idedlo = add_binr(rb, 1, &(ekind->dekindl_old));
218 if (ekind->cosacc.cos_accel != 0)
220 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
227 ifv = add_binr(rb, DIM * DIM, fvir[0]);
230 gmx::EnumerationArray<NonBondedEnergyTerms, int> inn;
233 ie = add_binr(rb, nener, copyenerd.data());
234 if (!constraintsRmsdData.empty())
236 irmsd = add_binr(rb, 2, constraintsRmsdData.data());
238 for (auto key : gmx::keysOf(inn))
240 inn[key] = add_binr(rb, enerd->grpp.nener, enerd->grpp.energyGroupPairTerms[key].data());
242 if (inputrec.efep != FreeEnergyPerturbationType::No)
244 idvdll = add_bind(rb, enerd->dvdl_lin);
245 idvdlnl = add_bind(rb, enerd->dvdl_nonlin);
246 if (enerd->foreignLambdaTerms.numLambdas() > 0)
249 enerd->foreignLambdaTerms.energies().size(),
250 enerd->foreignLambdaTerms.energies().data());
257 icm = add_binr(rb, DIM * vcm->nr, vcm->group_p[0]);
258 imass = add_binr(rb, vcm->nr, vcm->group_mass.data());
259 if (vcm->mode == ComRemovalAlgorithm::Angular)
261 icj = add_binr(rb, DIM * vcm->nr, vcm->group_j[0]);
262 icx = add_binr(rb, DIM * vcm->nr, vcm->group_x[0]);
263 ici = add_binr(rb, DIM * DIM * vcm->nr, vcm->group_i[0][0]);
268 if (checkNumberOfBondedInteractions)
270 GMX_RELEASE_ASSERT(DOMAINDECOMP(cr),
271 "No need to check number of bonded interactions when not using domain "
273 nb = numBondedInteractions(*cr->dd);
274 inb = add_bind(rb, 1, &nb);
278 isig = add_binr(rb, sig);
283 /* Extract all the data locally */
287 extract_binr(rb, isv, DIM * DIM, svir[0]);
290 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
295 for (int j = 0; (j < inputrec.opts.ngtc); j++)
299 extract_binr(rb, itc0[j], DIM * DIM, ekind->tcstat[j].ekinh_old[0]);
301 if (bEkinAveVel && !bReadEkin)
303 extract_binr(rb, itc1[j], DIM * DIM, ekind->tcstat[j].ekinf[0]);
307 extract_binr(rb, itc1[j], DIM * DIM, ekind->tcstat[j].ekinh[0]);
310 extract_binr(rb, idedl, 1, &(ekind->dekindl));
313 extract_binr(rb, idedlo, 1, &(ekind->dekindl_old));
315 if (ekind->cosacc.cos_accel != 0)
317 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
323 extract_binr(rb, ifv, DIM * DIM, fvir[0]);
328 extract_binr(rb, ie, nener, copyenerd.data());
329 if (!constraintsRmsdData.empty())
331 extract_binr(rb, irmsd, constraintsRmsdData);
333 for (auto key : gmx::keysOf(inn))
335 extract_binr(rb, inn[key], enerd->grpp.nener, enerd->grpp.energyGroupPairTerms[key].data());
337 if (inputrec.efep != FreeEnergyPerturbationType::No)
339 extract_bind(rb, idvdll, enerd->dvdl_lin);
340 extract_bind(rb, idvdlnl, enerd->dvdl_nonlin);
341 if (enerd->foreignLambdaTerms.numLambdas() > 0)
345 enerd->foreignLambdaTerms.energies().size(),
346 enerd->foreignLambdaTerms.energies().data());
350 filter_enerdterm(copyenerd.data(), FALSE, enerd->term.data(), bTemp, bPres, bEner);
355 extract_binr(rb, icm, DIM * vcm->nr, vcm->group_p[0]);
356 extract_binr(rb, imass, vcm->nr, vcm->group_mass.data());
357 if (vcm->mode == ComRemovalAlgorithm::Angular)
359 extract_binr(rb, icj, DIM * vcm->nr, vcm->group_j[0]);
360 extract_binr(rb, icx, DIM * vcm->nr, vcm->group_x[0]);
361 extract_binr(rb, ici, DIM * DIM * vcm->nr, vcm->group_i[0][0]);
365 if (checkNumberOfBondedInteractions)
367 extract_bind(rb, inb, 1, &nb);
368 GMX_RELEASE_ASSERT(DOMAINDECOMP(cr),
369 "No need to check number of bonded interactions when not using domain "
371 setNumberOfBondedInteractionsOverAllDomains(*cr->dd, gmx::roundToInt(nb));
376 extract_binr(rb, isig, sig);