void init_ekindata(FILE gmx_unused *log, gmx_mtop_t *mtop, t_grpopts *opts,
gmx_ekindata_t *ekind)
{
int i;
int nthread, thread;
#ifdef DEBUG
fprintf(log, "ngtc: %d, ngacc: %d, ngener: %d\n", opts->ngtc, opts->ngacc,
opts->ngener);
#endif
/* bNEMD tells if we should remove remove the COM velocity
* from the velocities during velocity scaling in T-coupling.
* Turn this on when we have multiple acceleration groups
* or one accelerated group.
*/
ekind->bNEMD = (opts->ngacc > 1 || norm(opts->acc[0]) > 0);
ekind->ngtc = opts->ngtc;
snew(ekind->tcstat, opts->ngtc);
init_grptcstat(opts->ngtc, ekind->tcstat);
/* Set Berendsen tcoupl lambda's to 1,
* so runs without Berendsen coupling are not affected.
*/
for (i = 0; i < opts->ngtc; i++)
{
ekind->tcstat[i].lambda = 1.0;
ekind->tcstat[i].vscale_nhc = 1.0;
ekind->tcstat[i].ekinscaleh_nhc = 1.0;
ekind->tcstat[i].ekinscalef_nhc = 1.0;
}
nthread = gmx_omp_nthreads_get(emntUpdate);
snew(ekind->ekin_work_alloc, nthread);
snew(ekind->ekin_work, nthread);
snew(ekind->dekindl_work, nthread);
#pragma omp parallel for num_threads(nthread) schedule(static)
for (thread = 0; thread < nthread; thread++)
{
#define EKIN_WORK_BUFFER_SIZE 2
/* Allocate 2 extra elements on both sides, so in single
* precision we have
* EKIN_WORK_BUFFER_SIZE*DIM*DIM*sizeof(real) = 72/144 bytes
* buffer on both sides to avoid cache pollution.
*/
snew(ekind->ekin_work_alloc[thread], ekind->ngtc+2*EKIN_WORK_BUFFER_SIZE);
ekind->ekin_work[thread] = ekind->ekin_work_alloc[thread] + EKIN_WORK_BUFFER_SIZE;
/* Nasty hack so we can have the per-thread accumulation
* variable for dekindl in the same thread-local cache lines
* as the per-thread accumulation tensors for ekin[fh],
* because they are accumulated in the same loop. */
ekind->dekindl_work[thread] = &(ekind->ekin_work[thread][ekind->ngtc][0][0]);
#undef EKIN_WORK_BUFFER_SIZE
}
ekind->ngacc = opts->ngacc;
snew(ekind->grpstat, opts->ngacc);
init_grpstat(mtop, opts->ngacc, ekind->grpstat);
}
void init_ekindata(FILE *log, gmx_mtop_t *mtop, t_grpopts *opts,
gmx_ekindata_t *ekind)
{
int i;
int nthread, thread;
#ifdef DEBUG
fprintf(log, "ngtc: %d, ngacc: %d, ngener: %d\n", opts->ngtc, opts->ngacc,
opts->ngener);
#endif
/* bNEMD tells if we should remove remove the COM velocity
* from the velocities during velocity scaling in T-coupling.
* Turn this on when we have multiple acceleration groups
* or one accelerated group.
*/
ekind->bNEMD = (opts->ngacc > 1 || norm(opts->acc[0]) > 0);
ekind->ngtc = opts->ngtc;
snew(ekind->tcstat, opts->ngtc);
init_grptcstat(opts->ngtc, ekind->tcstat);
/* Set Berendsen tcoupl lambda's to 1,
* so runs without Berendsen coupling are not affected.
*/
for (i = 0; i < opts->ngtc; i++)
{
ekind->tcstat[i].lambda = 1.0;
ekind->tcstat[i].vscale_nhc = 1.0;
ekind->tcstat[i].ekinscaleh_nhc = 1.0;
ekind->tcstat[i].ekinscalef_nhc = 1.0;
}
nthread = gmx_omp_nthreads_get(emntUpdate);
snew(ekind->ekin_work_alloc, nthread);
snew(ekind->ekin_work, nthread);
#pragma omp parallel for num_threads(nthread) schedule(static)
for (thread = 0; thread < nthread; thread++)
{
/* Allocate 2 elements extra on both sides,
* so in single precision we have 2*3*3*4=72 bytes buffer
* on both sides to avoid cache pollution.
*/
snew(ekind->ekin_work_alloc[thread], ekind->ngtc+4);
ekind->ekin_work[thread] = ekind->ekin_work_alloc[thread] + 2;
}
ekind->ngacc = opts->ngacc;
snew(ekind->grpstat, opts->ngacc);
init_grpstat(log, mtop, opts->ngacc, ekind->grpstat);
}
void init_ekindata(FILE *log,gmx_mtop_t *mtop,t_grpopts *opts,
gmx_ekindata_t *ekind)
{
int i;
#ifdef DEBUG
fprintf(log,"ngtc: %d, ngacc: %d, ngener: %d\n",opts->ngtc,opts->ngacc,
opts->ngener);
#endif
snew(ekind->tcstat,opts->ngtc);
init_grptcstat(opts->ngtc,ekind->tcstat);
/* Set Berendsen tcoupl lambda's to 1,
* so runs without Berendsen coupling are not affected.
*/
for(i=0; i<opts->ngtc; i++) {
ekind->tcstat[i].lambda = 1.0;
}
snew(ekind->grpstat,opts->ngacc);
init_grpstat(log,mtop,opts->ngacc,ekind->grpstat);
}
