int main(int argc, char **argv)
{
model_t m[1];
hist_t *hs;
double *beta, *lnz;
int iT;
unsigned flags = 0;
model_default_lj(m);
model_doargs(m, argc, argv);
if ( m->rmcom ) flags |= WHAM_RMCOM;
xnew(beta, m->nT);
xnew(lnz, m->nT);
for ( iT = 0; iT < m->nT; iT++ ) {
beta[iT] = 1./(m->Tmin + m->Tdel * iT);
lnz[iT] = 0;
}
if ( m->loadprev ) {
/* load from existing histogram */
if ( (hs = hist_initf(m->fnhis, HIST_INT | HIST_VERBOSE)) == NULL ) {
return -1;
}
} else {
if ( m->simul == SIMUL_MD ) {
hs = lj_domd(m, beta);
} else {
hs = lj_domc(m, beta);
}
}
whamx(hs, beta, lnz, flags, NULL,
m->damp, m->mdiis_nbases,
m->mdiis_update_method, m->mdiis_threshold,
m->itmin, m->itmax, m->tol, m->verbose,
m->fnlndos, m->fneav, m->wham_method);
if ( m->verbose ) {
double lnzref0 = 0;
for ( iT = 0; iT < hs->rows; iT++ ) {
double tp = 1/beta[iT], tot, eav, var;
double eref, pref, lnzref, muref;
eav = hist_getave(hs, iT, &tot, &var);
eref = ljeos3d_get(m->rho, tp, &pref, &lnzref, &muref);
lnzref *= -m->nn / tp;
if ( iT == 0 ) lnzref0 = lnzref;
printf("%3d %10.7f %14.7f %8.0f %15.7f %14.7f | %10.3f %10.3f\n",
iT, tp, lnz[iT], tot, eav, sqrt(var),
lnzref - lnzref0, eref * m->nn);
}
}
hist_close(hs);
free(beta);
free(lnz);
return 0;
}
//
// Flush the current history command.
//
void hist_flush(History_t *hp) {
char *buff;
if (hp) {
buff = (char *)sfreserve(hp->histfp, 0, SF_LOCKR);
if (buff) {
hp->histflush = sfvalue(hp->histfp) + 1;
sfwrite(hp->histfp, buff, 0);
} else {
hp->histflush = 0;
}
if (sfsync(hp->histfp) < 0) {
Shell_t *shp = hp->histshell;
hist_close(hp);
if (!sh_histinit(shp)) sh_offoption(shp, SH_HISTORY);
} else {
hp->histflush = 0;
}
}
}
static void
serial_close (struct tty_struct* tty, struct file* filp)
{
NkPort* port = (NkPort*)tty->driver_data;
printk("serial_close tty addr = %p, filp = %p, port->count=0x%x\n", tty, filp, port->count);
port->count--;
if (port->count == 0) {
if (NKLINE(tty) == 1) {
hist_close(port);
} else if (port->vlink) {
vcons_close(port);
} else {
cons_close(port);
}
#ifdef DEBUG
printk("Closing ttyNK<%d>\n", tty->index);
#endif
}
}
int main(void)
{
lj_t *lj;
int t, vtot = 0, vacc = 0, isrun;
real u, k, p, rhoav, bc = 0.f;
static av_t avU, avK, avp, avbc, avrho;
hist_t *hsvol;
lj = lj_open(N, 3, rho, rc);
if (usesw) {
lj_initsw(lj, rs);
printf("rc %g, rs %g, box %g\n", rc, rs, lj->l*.5f);
}
if (initload && 0 != lj_readpos(lj, lj->x, lj->v, fnpos, LJ_LOADBOX)) {
fprintf(stderr, "error loading previous coordinates from %s\n", fnpos);
}
hsvol = hist_open(1, 0, 5.*lj->n/lj->rho, 2.f);
for (t = 1; t <= nequil + nsteps; t++) {
lj_vv(lj, mddt);
lj_shiftcom(lj, lj->v);
lj_vrescalex(lj, tp, thermdt);
isrun = (t > nequil);
if ( t % 5 == 0 ) {
/* different barostats */
if ( barostat == 1 ) {
vacc += lj_mctp(lj, 0.05, tp, pressure, 0, 1e300, 0, 0);
} else if ( barostat == 2 ) {
vacc += lj_mcp(lj, 0.05, tp, pressure, 0, 1e300, 0, 0);
} else if ( barostat == 3 ) {
lj_langtp0(lj, 1e-5, tp, pressure, 0);
} else if ( barostat == 4 ) {
lj_langp0(lj, 1e-5, tp, pressure, 0);
}
vtot++;
if (isrun) {
av_add(&avrho, lj->n / lj->vol);
hist_add1ez(hsvol, lj->vol, HIST_VERBOSE);
}
}
if (isrun) {
av_add(&avU, lj->epot);
av_add(&avK, lj->ekin);
av_add(&avp, lj_calcp(lj, tp)); /* or lj_calcpk(lj) */
if (usesw) {
bc = lj_bconfsw3d(lj, NULL);
av_add(&avbc, bc);
}
}
}
u = av_getave(&avU)/N;
k = av_getave(&avK)/N;
p = av_getave(&avp);
bc = av_getave(&avbc);
rhoav = av_getave(&avrho);
printf("T %g, U/N %6.3f, K/N %6.3f, p %6.3f, bc %6.3f, rho %6.3f, vacc %g%%\n",
tp, u, k, p, bc, rhoav, 100. * vacc / vtot);
u = ljeos3d_getx(rhoav, tp, &p, NULL, NULL, LJEOS_PVEhBHKN);
printf("ref., u %6.3f, p %6.3f\n", u, p);
hist_save(hsvol, "volmd.his", HIST_NOZEROES);
hist_close(hsvol);
lj_writepos(lj, lj->x, lj->v, fnpos);
lj_close(lj);
return 0;
}
int main(void)
{
int t, acc = 0, vacc = 0, vtot = 0, isrun = 0;
lj_t *lj;
ljrdf_t *ljrdf;
real u, p, rho1;
hist_t *hsvol;
lj = lj_open(n, d, rho, rcdef);
/* since this is MC, the dof should be n*d
* maybe we can that it were the same dof as MD? */
lj->dof = n * d;
if (usesq) {
lj_initsq(lj, ra, rb);
lj->vir = 0;
}
ljrdf = ljrdf_open(lj, 0.01, 0);
hsvol = hist_open(1, 0, 5.*lj->n/rho, 1.f);
for (t = 1; t <= nsteps; t++) {
acc += lj_metro3d(lj, amp, 1.0f/tp);
isrun = (t > nsteps / 2);
if (nstvmove && t % nstvmove == 0) {
vtot += 1;
vacc += lj_mcp(lj, 0.01, tp, pressure, 0, 1e300, 0, 0);
if (isrun) {
av_add(&avrho, lj->n / lj->vol);
hist_add1ez(hsvol, lj->vol, HIST_VERBOSE);
}
}
if (t % 10000 == 0) { /* refresh energy regularly, just in case */
real epo = lj->epot;
lj_energy(lj);
if (fabs(lj->epot - epo) > 1e-2) {
fprintf(stderr, "energy mismatch %g vs %g\n", epo, lj->epot);
}
}
if (t % 10000 == 0) printf("t %d\n", t);
if (isrun) {
av_add(&avU, lj->epot);
av_add(&avp, lj_calcp(lj, tp));
if (t % nstrdf == 0) ljrdf_add(ljrdf, 0);
}
}
u = av_getave(&avU)/lj->n;
p = av_getave(&avp);
rho1 = av_getave(&avrho);
printf("erg %g, p %g, rho %g, acc %.2f%%, vacc %.2f%%, rdfnfr %d, dof/d %g\n",
u, p, rho1, 100.*acc/nsteps, 100.*vacc/(1e-6 + vtot), ljrdf->nfr,
1.*lj->dof/lj->d);
hist_save(hsvol, "volmc.his", HIST_NOZEROES);
hist_close(hsvol);
ljrdf_save(ljrdf, "rdfmc.dat", HIST_ADDAHALF | HIST_KEEPHIST | HIST_NOZEROES);
ljrdf_close(ljrdf);
lj_close(lj);
return 0;
}
