if (bSettleErrorHasOccurred)
{
- dump_confs(fplog, step, constr->warn_mtop, start, homenr, cr, x, xprime, box);
+ char buf[256];
+ sprintf(buf,
+ "\nstep " "%" GMX_PRId64 ": One or more water molecules can not be settled.\n"
+ "Check for bad contacts and/or reduce the timestep if appropriate.\n",
+ step);
+ if (fplog)
+ {
+ fprintf(fplog, "%s", buf);
+ }
+ fprintf(stderr, "%s", buf);
+ constr->warncount_settle++;
+ if (constr->warncount_settle > constr->maxwarn)
+ {
+ too_many_constraint_warnings(-1, constr->warncount_settle);
+ }
+ bDump = TRUE;
- gmx_fatal(FARGS,
- "\nstep " "%" GMX_PRId64 ": One or more water molecules can not be settled.\n"
- "Check for bad contacts and/or reduce the timestep if appropriate.\n",
- step);
}
}
}