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38 /* This file is completely threadsafe - keep it that way! */
55 #include "mtop_util.h"
56 #include "gmx_omp_nthreads.h"
58 static void init_grptcstat(int ngtc,t_grp_tcstat tcstat[])
62 for(i=0; (i<ngtc); i++) {
64 clear_mat(tcstat[i].ekinh);
65 clear_mat(tcstat[i].ekinh_old);
66 clear_mat(tcstat[i].ekinf);
70 static void init_grpstat(FILE *log,
71 gmx_mtop_t *mtop,int ngacc,t_grp_acc gstat[])
74 gmx_mtop_atomloop_all_t aloop;
79 groups = &mtop->groups;
80 aloop = gmx_mtop_atomloop_all_init(mtop);
81 while (gmx_mtop_atomloop_all_next(aloop,&i,&atom))
83 grp = ggrpnr(groups,egcACC,i);
84 if ((grp < 0) && (grp >= ngacc))
86 gmx_incons("Input for acceleration groups wrong");
89 /* This will not work for integrator BD */
90 gstat[grp].mA += atom->m;
91 gstat[grp].mB += atom->mB;
96 void init_ekindata(FILE *log,gmx_mtop_t *mtop,t_grpopts *opts,
97 gmx_ekindata_t *ekind)
102 fprintf(log,"ngtc: %d, ngacc: %d, ngener: %d\n",opts->ngtc,opts->ngacc,
106 /* bNEMD tells if we should remove remove the COM velocity
107 * from the velocities during velocity scaling in T-coupling.
108 * Turn this on when we have multiple acceleration groups
109 * or one accelerated group.
111 ekind->bNEMD = (opts->ngacc > 1 || norm(opts->acc[0]) > 0);
113 ekind->ngtc = opts->ngtc;
114 snew(ekind->tcstat,opts->ngtc);
115 init_grptcstat(opts->ngtc,ekind->tcstat);
116 /* Set Berendsen tcoupl lambda's to 1,
117 * so runs without Berendsen coupling are not affected.
119 for(i=0; i<opts->ngtc; i++)
121 ekind->tcstat[i].lambda = 1.0;
122 ekind->tcstat[i].vscale_nhc = 1.0;
123 ekind->tcstat[i].ekinscaleh_nhc = 1.0;
124 ekind->tcstat[i].ekinscalef_nhc = 1.0;
127 nthread = gmx_omp_nthreads_get(emntUpdate);
129 snew(ekind->ekin_work_alloc,nthread);
130 snew(ekind->ekin_work,nthread);
131 #pragma omp parallel for num_threads(nthread) schedule(static)
132 for(thread=0; thread<nthread; thread++)
134 /* Allocate 2 elements extra on both sides,
135 * so in single precision we have 2*3*3*4=72 bytes buffer
136 * on both sides to avoid cache pollution.
138 snew(ekind->ekin_work_alloc[thread],ekind->ngtc+4);
139 ekind->ekin_work[thread] = ekind->ekin_work_alloc[thread] + 2;
142 ekind->ngacc = opts->ngacc;
143 snew(ekind->grpstat,opts->ngacc);
144 init_grpstat(log,mtop,opts->ngacc,ekind->grpstat);
147 void accumulate_u(t_commrec *cr,t_grpopts *opts,gmx_ekindata_t *ekind)
149 /* This routine will only be called when it's necessary */
155 for(g=0; (g<opts->ngacc); g++)
157 add_binr(rb,DIM,ekind->grpstat[g].u);
161 for(g=0; (g<opts->ngacc); g++)
163 extract_binr(rb,DIM*g,DIM,ekind->grpstat[g].u);
168 /* I don't think accumulate_ekin is used anymore? */
171 static void accumulate_ekin(t_commrec *cr,t_grpopts *opts,
172 gmx_ekindata_t *ekind)
178 for(g=0; (g<opts->ngtc); g++)
180 gmx_sum(DIM*DIM,ekind->tcstat[g].ekinf[0],cr);
186 void update_ekindata(int start,int homenr,gmx_ekindata_t *ekind,
187 t_grpopts *opts,rvec v[],t_mdatoms *md,real lambda)
192 /* calculate mean velocities at whole timestep */
193 for(g=0; (g<opts->ngtc); g++) {
194 ekind->tcstat[g].T = 0;
198 for (g=0; (g<opts->ngacc); g++)
199 clear_rvec(ekind->grpstat[g].u);
202 for(n=start; (n<start+homenr); n++) {
205 for(d=0; (d<DIM);d++) {
206 mv = md->massT[n]*v[n][d];
207 ekind->grpstat[g].u[d] += mv;
211 for (g=0; (g < opts->ngacc); g++) {
212 for(d=0; (d<DIM);d++) {
213 ekind->grpstat[g].u[d] /=
214 (1-lambda)*ekind->grpstat[g].mA + lambda*ekind->grpstat[g].mB;
220 real sum_ekin(t_grpopts *opts,gmx_ekindata_t *ekind,real *dekindlambda,
221 gmx_bool bEkinAveVel, gmx_bool bSaveEkinOld, gmx_bool bScaleEkin)
225 t_grp_tcstat *tcstat;
234 clear_mat(ekind->ekin);
236 for(i=0; (i<ngtc); i++)
240 tcstat = &ekind->tcstat[i];
241 /* Sometimes a group does not have degrees of freedom, e.g.
242 * when it consists of shells and virtual sites, then we just
243 * set the temperatue to 0 and also neglect the kinetic
244 * energy, which should be zero anyway.
252 /* in this case, kinetic energy is from the current velocities already */
253 msmul(tcstat->ekinf,tcstat->ekinscalef_nhc,tcstat->ekinf);
259 /* Calculate the full step Ekin as the average of the half steps */
260 for(j=0; (j<DIM); j++)
262 for(m=0; (m<DIM); m++)
264 tcstat->ekinf[j][m] =
265 0.5*(tcstat->ekinh[j][m]*tcstat->ekinscaleh_nhc + tcstat->ekinh_old[j][m]);
269 m_add(tcstat->ekinf,ekind->ekin,ekind->ekin);
271 tcstat->Th = calc_temp(trace(tcstat->ekinh),nd);
272 tcstat->T = calc_temp(trace(tcstat->ekinf),nd);
274 /* after the scaling factors have been multiplied in, we can remove them */
277 tcstat->ekinscalef_nhc = 1.0;
281 tcstat->ekinscaleh_nhc = 1.0;
298 *dekindlambda = 0.5*(ekind->dekindl + ekind->dekindl_old);