// TODO move this to multi-sim module
bool multisim_int_all_are_equal(const gmx_multisim_t *ms,
gmx_int64_t value)
{
bool allValuesAreEqual = true;
gmx_int64_t *buf;
GMX_RELEASE_ASSERT(ms, "Invalid use of multi-simulation pointer");
snew(buf, ms->nsim);
/* send our value to all other master ranks, receive all of theirs */
buf[ms->sim] = value;
gmx_sumli_sim(ms->nsim, buf, ms);
for (int s = 0; s < ms->nsim; s++)
{
if (buf[s] != value)
{
allValuesAreEqual = false;
break;
}
}
sfree(buf);
return allValuesAreEqual;
}
void check_multi_int64(FILE *log, const gmx_multisim_t *ms,
gmx_int64_t val, const char *name,
gmx_bool bQuiet)
{
gmx_int64_t *ibuf;
int p;
gmx_bool bCompatible;
if (NULL != log && !bQuiet)
{
fprintf(log, "Multi-checking %s ... ", name);
}
if (ms == NULL)
{
gmx_fatal(FARGS,
"check_multi_int called with a NULL communication pointer");
}
snew(ibuf, ms->nsim);
ibuf[ms->sim] = val;
gmx_sumli_sim(ms->nsim, ibuf, ms);
bCompatible = TRUE;
for (p = 1; p < ms->nsim; p++)
{
bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
}
if (bCompatible)
{
if (NULL != log && !bQuiet)
{
fprintf(log, "OK\n");
}
}
else
{
if (NULL != log)
{
fprintf(log, "\n%s is not equal for all subsystems\n", name);
for (p = 0; p < ms->nsim; p++)
{
char strbuf[255];
/* first make the format string */
snprintf(strbuf, 255, " subsystem %%d: %s\n",
"%" GMX_PRId64);
fprintf(log, strbuf, p, ibuf[p]);
}
}
gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
}
sfree(ibuf);
}
/* check which of the multisim simulations has the shortest number of
steps and return that number of nsteps */
gmx_int64_t get_multisim_nsteps(const t_commrec *cr,
gmx_int64_t nsteps)
{
gmx_int64_t steps_out;
if (MASTER(cr))
{
gmx_int64_t *buf;
int s;
snew(buf, cr->ms->nsim);
buf[cr->ms->sim] = nsteps;
gmx_sumli_sim(cr->ms->nsim, buf, cr->ms);
steps_out = -1;
for (s = 0; s < cr->ms->nsim; s++)
{
/* find the smallest positive number */
if (buf[s] >= 0 && ((steps_out < 0) || (buf[s] < steps_out)) )
{
steps_out = buf[s];
}
}
sfree(buf);
/* if we're the limiting simulation, don't do anything */
if (steps_out >= 0 && steps_out < nsteps)
{
char strbuf[255];
snprintf(strbuf, 255, "Will stop simulation %%d after %s steps (another simulation will end then).\n", "%" GMX_PRId64);
fprintf(stderr, strbuf, cr->ms->sim, steps_out);
}
}
/* broadcast to non-masters */
gmx_bcast(sizeof(gmx_int64_t), &steps_out, cr);
return steps_out;
}
