int main(int argc, char *argv[])
{
t_commrec *cr;
t_bin *rb;
double *r;
rvec *v;
int k, i, ni, mi, n, m;
cr = init_par(&argc, argv);
n = strtol(argv[1], NULL, 10);
m = strtol(argv[2], NULL, 10);
fprintf(stdlog, "n=%d\n", n);
rb = mk_bin();
snew(r, n);
snew(v, m);
for (k = 0; (k < 3); k++)
{
fprintf(stdlog, "\nk=%d\n", k);
reset_bin(rb);
for (i = 0; (i < n); i++)
{
r[i] = i+k;
}
for (i = 0; (i < m); i++)
{
v[i][XX] = 4*i+k;
v[i][YY] = 4*i+k+1;
v[i][ZZ] = 4*i+k+2;
}
ni = add_bind(stdlog, rb, n, r);
mi = add_binr(stdlog, rb, DIM*m, v[0]);
sum_bin(rb, cr);
extract_bind(rb, ni, n, r);
extract_binr(rb, mi, DIM*m, v[0]);
for (i = 0; (i < n); i++)
{
fprintf(stdlog, "r[%d] = %e\n", i, r[i]);
}
for (i = 0; (i < m); i++)
{
fprintf(stdlog, "v[%d] = (%e,%e,%e)\n", i, v[i][XX], v[i][YY], v[i][ZZ]);
}
}
fflush(stdlog);
return 0;
}
gmx_global_stat_t global_stat_init(t_inputrec *ir)
{
gmx_global_stat_t gs;
snew(gs, 1);
gs->rb = mk_bin();
snew(gs->itc0, ir->opts.ngtc);
snew(gs->itc1, ir->opts.ngtc);
return gs;
}
void accumulate_u(t_commrec *cr, t_grpopts *opts, gmx_ekindata_t *ekind)
{
/* This routine will only be called when it's necessary */
t_bin *rb;
int g;
rb = mk_bin();
for (g = 0; (g < opts->ngacc); g++)
{
add_binr(rb, DIM, ekind->grpstat[g].u);
}
sum_bin(rb, cr);
for (g = 0; (g < opts->ngacc); g++)
{
extract_binr(rb, DIM*g, DIM, ekind->grpstat[g].u);
}
destroy_bin(rb);
}
void accumulate_u(t_commrec *cr,t_grpopts *opts,gmx_ekindata_t *ekind)
{
/* This routine will only be called when it's necessary */
static t_bin *rb=NULL;
int g;
if (rb == NULL) {
rb=mk_bin();
}
else
reset_bin(rb);
for(g=0; (g<opts->ngacc); g++)
add_binr(rb,DIM,ekind->grpstat[g].u);
sum_bin(rb,cr);
for(g=0; (g<opts->ngacc); g++)
extract_binr(rb,DIM*g,DIM,ekind->grpstat[g].u);
}
void global_stat(FILE *log,
t_commrec *cr,real ener[],
tensor fvir,tensor svir,
t_grpopts *opts,t_groups *grps,
t_nrnb *mynrnb,t_nrnb nrnb[],
t_vcm *vcm,real *terminate)
{
static t_bin *rb=NULL;
static int *itc;
int iterminate,imu,ie,ifv,isv,icm,imass,ica;
int icj=-1,ici=-1,icx=-1;
int in[MAXNODES];
int inn[egNR];
int j;
if (rb==NULL) {
rb=mk_bin();
snew(itc,opts->ngtc);
}
else
reset_bin(rb);
/* Reset nrnb stuff */
for(j=0; (j<cr->nnodes); j++)
init_nrnb(&(nrnb[j]));
cp_nrnb(&(nrnb[cr->nodeid]),mynrnb);
/* This routine copies all the data to be summed to one big buffer
* using the t_bin struct.
*/
where();
ie = add_binr(log,rb,F_NRE,ener);
where();
ifv = add_binr(log,rb,DIM*DIM,fvir[0]);
where();
isv = add_binr(log,rb,DIM*DIM,svir[0]);
where();
for(j=0; (j<cr->nnodes); j++)
in[j] = add_bind(log,rb,eNRNB,nrnb[j].n);
where();
for(j=0; (j<opts->ngtc); j++)
itc[j]=add_binr(log,rb,DIM*DIM,grps->tcstat[j].ekin[0]);
where();
for(j=0; (j<egNR); j++)
inn[j]=add_binr(log,rb,grps->estat.nn,grps->estat.ee[j]);
where();
icm = add_binr(log,rb,DIM*vcm->nr,vcm->group_p[0]);
where();
imass = add_binr(log,rb,vcm->nr,vcm->group_mass);
where();
if (vcm->mode == ecmANGULAR) {
icj = add_binr(log,rb,DIM*vcm->nr,vcm->group_j[0]);
where();
icx = add_binr(log,rb,DIM*vcm->nr,vcm->group_x[0]);
where();
ici = add_binr(log,rb,DIM*DIM*vcm->nr,vcm->group_i[0][0]);
where();
}
ica = add_binr(log,rb,1,&(grps->cosacc.mvcos));
where();
iterminate = add_binr(log,rb,1,terminate);
/* Global sum it all */
sum_bin(rb,cr);
where();
/* Extract all the data locally */
extract_binr(rb,ie ,F_NRE,ener);
extract_binr(rb,ifv ,DIM*DIM,fvir[0]);
extract_binr(rb,isv ,DIM*DIM,svir[0]);
for(j=0; (j<cr->nnodes); j++)
extract_bind(rb,in[j],eNRNB,nrnb[j].n);
for(j=0; (j<opts->ngtc); j++)
extract_binr(rb,itc[j],DIM*DIM,grps->tcstat[j].ekin[0]);
for(j=0; (j<egNR); j++)
extract_binr(rb,inn[j],grps->estat.nn,grps->estat.ee[j]);
extract_binr(rb,icm,DIM*vcm->nr,vcm->group_p[0]);
where();
extract_binr(rb,imass,vcm->nr,vcm->group_mass);
where();
if (vcm->mode == ecmANGULAR) {
extract_binr(rb,icj,DIM*vcm->nr,vcm->group_j[0]);
where();
extract_binr(rb,icx,DIM*vcm->nr,vcm->group_x[0]);
where();
extract_binr(rb,ici,DIM*DIM*vcm->nr,vcm->group_i[0][0]);
where();
}
extract_binr(rb,ica,1,&(grps->cosacc.mvcos));
where();
extract_binr(rb,iterminate,1,terminate);
where();
/* Small hack for temp only */
ener[F_TEMP]/=cr->nnodes;
}
