*/
#include "gmxpre.h"
-#include "config.h"
-
#include <ctype.h>
#include <limits.h>
#include <stdlib.h>
sprintf(err_buf, "tau-p must be > 0 instead of %g\n", ir->tau_p);
CHECK(ir->tau_p <= 0);
- if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc))
+ if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc) - 10*GMX_REAL_EPS)
{
sprintf(warn_buf, "For proper integration of the %s barostat, tau-p (%g) should be at least %d times larger than nstpcouple*dt (%g)",
EPCOUPLTYPE(ir->epc), ir->tau_p, pcouple_min_integration_steps(ir->epc), dt_pcoupl);
nstcmin = tcouple_min_integration_steps(ir->etc);
if (nstcmin > 1)
{
- if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin)
+ if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin - 10*GMX_REAL_EPS)
{
sprintf(warn_buf, "For proper integration of the %s thermostat, tau-t (%g) should be at least %d times larger than nsttcouple*dt (%g)",
ETCOUPLTYPE(ir->etc),