Remove unnecessary config.h includes

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / readir.c

diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c
index 802c3d8bb0173488128c26e7b1111d30147a169e..b12714eb7882944edea49bf1147aa936431f0430 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.c
+++ b/src/gromacs/gmxpreprocess/readir.c
@@ -34,7 +34,7 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
-#include "config.h"
+#include "gmxpre.h"
 
 #include <ctype.h>
 #include <limits.h>
@@ -1004,7 +1004,7 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
         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);
@@ -3279,7 +3279,7 @@ void do_index(const char* mdparin, const char *ndx,
         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),