/* check which of the multisim simulations has the shortest number of
steps and return that number of nsteps */
-gmx_large_int_t get_multisim_nsteps(const t_commrec *cr,
- gmx_large_int_t nsteps)
+gmx_int64_t get_multisim_nsteps(const t_commrec *cr,
+ gmx_int64_t nsteps)
{
- gmx_large_int_t steps_out;
+ gmx_int64_t steps_out;
- if MASTER(cr)
+ if (MASTER(cr))
{
- gmx_large_int_t *buf;
+ gmx_int64_t *buf;
int s;
snew(buf, cr->ms->nsim);
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_large_int_pfmt);
+ 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_large_int_t), &steps_out, cr);
+ gmx_bcast(sizeof(gmx_int64_t), &steps_out, cr);
return steps_out;
}
}
}
-void set_current_lambdas(gmx_large_int_t step, t_lambda *fepvals, gmx_bool bRerunMD,
+void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD,
t_trxframe *rerun_fr, t_state *state_global, t_state *state, double lam0[])
/* find the current lambdas. If rerunning, we either read in a state, or a lambda value,
requiring different logic. */
{
if (rerun_fr->bLambda)
{
- if (fepvals->delta_lambda==0)
+ if (fepvals->delta_lambda == 0)
{
state_global->lambda[efptFEP] = rerun_fr->lambda;
for (i = 0; i < efptNR; i++)
}
else
{
- if (state->fep_state > 0) {
+ if (state->fep_state > 0)
+ {
state_global->fep_state = state->fep_state; /* state->fep is the one updated by bExpanded */
for (i = 0; i < efptNR; i++)
{