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42 #include "gromacs/domdec/domdec.h"
43 #include "gromacs/domdec/domdec_struct.h"
44 #include "gromacs/fileio/checkpoint.h"
45 #include "gromacs/fileio/xtcio.h"
46 #include "gromacs/gmxlib/network.h"
47 #include "gromacs/math/utilities.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/mdlib/constr.h"
50 #include "gromacs/mdlib/md_support.h"
51 #include "gromacs/mdlib/mdrun.h"
52 #include "gromacs/mdlib/rbin.h"
53 #include "gromacs/mdlib/sim_util.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,
94 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,
140 const t_commrec *cr, gmx_enerdata_t *enerd,
141 tensor fvir, tensor svir, rvec mu_tot,
142 const t_inputrec *inputrec,
143 gmx_ekindata_t *ekind, const gmx::Constraints *constr,
146 int *totalNumberOfBondedInteractions,
147 gmx_bool bSumEkinhOld, int flags)
148 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
152 int ie = 0, ifv = 0, isv = 0, irmsd = 0, imu = 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 real copyenerd[F_NRE];
160 gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bReadEkin;
161 bool checkNumberOfBondedInteractions = (flags & CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS) != 0;
163 bVV = EI_VV(inputrec->eI);
164 bTemp = ((flags & CGLO_TEMPERATURE) != 0);
165 bEner = ((flags & CGLO_ENERGY) != 0);
166 bPres = ((flags & CGLO_PRESSURE) != 0);
167 bConstrVir = ((flags & CGLO_CONSTRAINT) != 0);
168 bEkinAveVel = (inputrec->eI == eiVV || (inputrec->eI == eiVVAK && bPres));
169 bReadEkin = ((flags & CGLO_READEKIN) != 0);
177 /* This routine copies all the data to be summed to one big buffer
178 * using the t_bin struct.
181 /* First, we neeed to identify which enerd->term should be
182 communicated. Temperature and pressure terms should only be
183 communicated and summed when they need to be, to avoid repeating
184 the sums and overcounting. */
186 nener = filter_enerdterm(enerd->term, TRUE, copyenerd, bTemp, bPres, bEner);
188 /* First, the data that needs to be communicated with velocity verlet every time
189 This is just the constraint virial.*/
192 isv = add_binr(rb, DIM*DIM, svir[0]);
195 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
200 for (j = 0; (j < inputrec->opts.ngtc); j++)
204 itc0[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
206 if (bEkinAveVel && !bReadEkin)
208 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinf[0]);
212 itc1[j] = add_binr(rb, DIM*DIM, ekind->tcstat[j].ekinh[0]);
215 /* these probably need to be put into one of these categories */
216 idedl = add_binr(rb, 1, &(ekind->dekindl));
219 idedlo = add_binr(rb, 1, &(ekind->dekindl_old));
221 ica = add_binr(rb, 1, &(ekind->cosacc.mvcos));
227 ifv = add_binr(rb, DIM*DIM, fvir[0]);
230 gmx::ArrayRef<real> rmsdData;
233 ie = add_binr(rb, nener, copyenerd);
236 rmsdData = constr->rmsdData();
237 if (!rmsdData.empty())
239 irmsd = add_binr(rb, 2, rmsdData.data());
242 if (!inputrecNeedMutot(inputrec))
244 imu = add_binr(rb, DIM, mu_tot);
247 for (j = 0; (j < egNR); j++)
249 inn[j] = add_binr(rb, enerd->grpp.nener, enerd->grpp.ener[j]);
251 if (inputrec->efep != efepNO)
253 idvdll = add_bind(rb, efptNR, enerd->dvdl_lin);
254 idvdlnl = add_bind(rb, efptNR, enerd->dvdl_nonlin);
255 if (enerd->n_lambda > 0)
257 iepl = add_bind(rb, enerd->n_lambda, enerd->enerpart_lambda);
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 == ecmANGULAR)
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 nb = cr->dd->nbonded_local;
277 inb = add_bind(rb, 1, &nb);
281 isig = add_binr(rb, nsig, sig);
284 /* Global sum it all */
287 fprintf(debug, "Summing %d energies\n", rb->maxreal);
291 /* Extract all the data locally */
295 extract_binr(rb, isv, DIM*DIM, svir[0]);
298 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
303 for (j = 0; (j < inputrec->opts.ngtc); j++)
307 extract_binr(rb, itc0[j], DIM*DIM, ekind->tcstat[j].ekinh_old[0]);
309 if (bEkinAveVel && !bReadEkin)
311 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinf[0]);
315 extract_binr(rb, itc1[j], DIM*DIM, ekind->tcstat[j].ekinh[0]);
318 extract_binr(rb, idedl, 1, &(ekind->dekindl));
321 extract_binr(rb, idedlo, 1, &(ekind->dekindl_old));
323 extract_binr(rb, ica, 1, &(ekind->cosacc.mvcos));
328 extract_binr(rb, ifv, DIM*DIM, fvir[0]);
333 extract_binr(rb, ie, nener, copyenerd);
334 if (!rmsdData.empty())
336 extract_binr(rb, irmsd, rmsdData);
338 if (!inputrecNeedMutot(inputrec))
340 extract_binr(rb, imu, DIM, mu_tot);
343 for (j = 0; (j < egNR); j++)
345 extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.ener[j]);
347 if (inputrec->efep != efepNO)
349 extract_bind(rb, idvdll, efptNR, enerd->dvdl_lin);
350 extract_bind(rb, idvdlnl, efptNR, enerd->dvdl_nonlin);
351 if (enerd->n_lambda > 0)
353 extract_bind(rb, iepl, enerd->n_lambda, enerd->enerpart_lambda);
357 filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
362 extract_binr(rb, icm, DIM*vcm->nr, vcm->group_p[0]);
363 extract_binr(rb, imass, vcm->nr, vcm->group_mass.data());
364 if (vcm->mode == ecmANGULAR)
366 extract_binr(rb, icj, DIM*vcm->nr, vcm->group_j[0]);
367 extract_binr(rb, icx, DIM*vcm->nr, vcm->group_x[0]);
368 extract_binr(rb, ici, DIM*DIM*vcm->nr, vcm->group_i[0][0]);
372 if (checkNumberOfBondedInteractions)
374 extract_bind(rb, inb, 1, &nb);
375 *totalNumberOfBondedInteractions = gmx::roundToInt(nb);
380 extract_binr(rb, isig, nsig, sig);
384 bool do_per_step(int64_t step, int64_t nstep)
388 return (step % nstep) == 0;