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37 /* This file is completely threadsafe - keep it that way! */
44 #include "gromacs/gmxlib/network.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/mdlib/gmx_omp_nthreads.h"
47 #include "gromacs/mdlib/rbin.h"
48 #include "gromacs/mdlib/update.h"
49 #include "gromacs/mdtypes/group.h"
50 #include "gromacs/mdtypes/inputrec.h"
51 #include "gromacs/mdtypes/mdatom.h"
52 #include "gromacs/topology/mtop_util.h"
53 #include "gromacs/topology/topology.h"
54 #include "gromacs/utility/exceptions.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/futil.h"
57 #include "gromacs/utility/smalloc.h"
59 static void init_grpstat(const gmx_mtop_t* mtop, int ngacc, t_grp_acc gstat[])
63 const SimulationGroups& groups = mtop->groups;
64 for (const AtomProxy atomP : AtomRange(*mtop))
66 const t_atom& local = atomP.atom();
67 int i = atomP.globalAtomNumber();
68 int grp = getGroupType(groups, SimulationAtomGroupType::Acceleration, i);
69 if ((grp < 0) && (grp >= ngacc))
71 gmx_incons("Input for acceleration groups wrong");
74 /* This will not work for integrator BD */
75 gstat[grp].mA += local.m;
76 gstat[grp].mB += local.mB;
81 void init_ekindata(FILE gmx_unused* log,
82 const gmx_mtop_t* mtop,
83 const t_grpopts* opts,
84 gmx_ekindata_t* ekind,
89 /* bNEMD tells if we should remove remove the COM velocity
90 * from the velocities during velocity scaling in T-coupling.
91 * Turn this on when we have multiple acceleration groups
92 * or one accelerated group.
94 ekind->bNEMD = (opts->ngacc > 1 || norm2(opts->acc[0]) > 0);
96 ekind->ngtc = opts->ngtc;
97 ekind->tcstat.resize(opts->ngtc);
98 /* Set Berendsen tcoupl lambda's to 1,
99 * so runs without Berendsen coupling are not affected.
101 for (i = 0; i < opts->ngtc; i++)
103 ekind->tcstat[i].lambda = 1.0;
104 ekind->tcstat[i].vscale_nhc = 1.0;
105 ekind->tcstat[i].ekinscaleh_nhc = 1.0;
106 ekind->tcstat[i].ekinscalef_nhc = 1.0;
109 int nthread = gmx_omp_nthreads_get(emntUpdate);
110 ekind->nthreads = nthread;
111 snew(ekind->ekin_work_alloc, nthread);
112 snew(ekind->ekin_work, nthread);
113 snew(ekind->dekindl_work, nthread);
114 #pragma omp parallel for num_threads(nthread) schedule(static)
115 for (int thread = 0; thread < nthread; thread++)
119 #define EKIN_WORK_BUFFER_SIZE 2
120 /* Allocate 2 extra elements on both sides, so in single
122 * EKIN_WORK_BUFFER_SIZE*DIM*DIM*sizeof(real) = 72/144 bytes
123 * buffer on both sides to avoid cache pollution.
125 snew(ekind->ekin_work_alloc[thread], ekind->ngtc + 2 * EKIN_WORK_BUFFER_SIZE);
126 ekind->ekin_work[thread] = ekind->ekin_work_alloc[thread] + EKIN_WORK_BUFFER_SIZE;
127 /* Nasty hack so we can have the per-thread accumulation
128 * variable for dekindl in the same thread-local cache lines
129 * as the per-thread accumulation tensors for ekin[fh],
130 * because they are accumulated in the same loop. */
131 ekind->dekindl_work[thread] = &(ekind->ekin_work[thread][ekind->ngtc][0][0]);
132 #undef EKIN_WORK_BUFFER_SIZE
134 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
137 ekind->ngacc = opts->ngacc;
138 ekind->grpstat.resize(opts->ngacc);
139 init_grpstat(mtop, opts->ngacc, ekind->grpstat.data());
141 ekind->cosacc.cos_accel = cos_accel;
144 void accumulate_u(const t_commrec* cr, const t_grpopts* opts, gmx_ekindata_t* ekind)
146 /* This routine will only be called when it's necessary */
152 for (g = 0; (g < opts->ngacc); g++)
154 add_binr(rb, DIM, ekind->grpstat[g].u);
158 for (g = 0; (g < opts->ngacc); g++)
160 extract_binr(rb, DIM * g, DIM, ekind->grpstat[g].u);
165 void update_ekindata(int start,
167 gmx_ekindata_t* ekind,
168 const t_grpopts* opts,
176 /* calculate mean velocities at whole timestep */
177 for (g = 0; (g < opts->ngtc); g++)
179 ekind->tcstat[g].T = 0;
184 for (g = 0; (g < opts->ngacc); g++)
186 clear_rvec(ekind->grpstat[g].u);
190 for (n = start; (n < start + homenr); n++)
196 for (d = 0; (d < DIM); d++)
198 mv = md->massT[n] * v[n][d];
199 ekind->grpstat[g].u[d] += mv;
203 for (g = 0; (g < opts->ngacc); g++)
205 for (d = 0; (d < DIM); d++)
207 ekind->grpstat[g].u[d] /=
208 (1 - lambda) * ekind->grpstat[g].mA + lambda * ekind->grpstat[g].mB;
214 real sum_ekin(const t_grpopts* opts, gmx_ekindata_t* ekind, real* dekindlambda, gmx_bool bEkinAveVel, gmx_bool bScaleEkin)
218 t_grp_tcstat* tcstat;
227 clear_mat(ekind->ekin);
229 for (i = 0; (i < ngtc); i++)
233 tcstat = &ekind->tcstat[i];
234 /* Sometimes a group does not have degrees of freedom, e.g.
235 * when it consists of shells and virtual sites, then we just
236 * set the temperatue to 0 and also neglect the kinetic
237 * energy, which should be zero anyway.
246 /* in this case, kinetic energy is from the current velocities already */
247 msmul(tcstat->ekinf, tcstat->ekinscalef_nhc, tcstat->ekinf);
252 /* Calculate the full step Ekin as the average of the half steps */
253 for (j = 0; (j < DIM); j++)
255 for (m = 0; (m < DIM); m++)
257 tcstat->ekinf[j][m] = 0.5
258 * (tcstat->ekinh[j][m] * tcstat->ekinscaleh_nhc
259 + tcstat->ekinh_old[j][m]);
263 m_add(tcstat->ekinf, ekind->ekin, ekind->ekin);
265 tcstat->Th = calc_temp(trace(tcstat->ekinh), nd);
266 tcstat->T = calc_temp(trace(tcstat->ekinf), nd);
268 /* after the scaling factors have been multiplied in, we can remove them */
271 tcstat->ekinscalef_nhc = 1.0;
275 tcstat->ekinscaleh_nhc = 1.0;
294 *dekindlambda = ekind->dekindl;
298 *dekindlambda = 0.5 * (ekind->dekindl + ekind->dekindl_old);