Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / gmxlib / calcgrid.c

diff --git a/src/gromacs/gmxlib/calcgrid.c b/src/gromacs/gmxlib/calcgrid.c
index 62d25e1ce88839af9cf52dfcad8f95565d21ba8d..7bbee76f1260ad0a81493ba9ee3ed1e0f5bf7eb9 100644 (file)
--- a/src/gromacs/gmxlib/calcgrid.c
+++ b/src/gromacs/gmxlib/calcgrid.c
@@ -36,12 +36,13 @@
  */
 #include "gmxpre.h"
 
+#include "gromacs/legacyheaders/calcgrid.h"
+
 #include <math.h>
 
 #include "gromacs/legacyheaders/typedefs.h"
-#include "gromacs/utility/smalloc.h"
 #include "gromacs/utility/fatalerror.h"
-#include "gromacs/legacyheaders/calcgrid.h"
+#include "gromacs/utility/smalloc.h"
 
 /* The grid sizes below are based on timing of a 3D cubic grid in fftw
  * compiled with SSE using 4 threads in fft5d.c.
@@ -135,7 +136,7 @@ real calc_grid(FILE *fp, matrix box, real gr_sp,
                 /* Determine how many pre-factors of 2 we need */
                 fac2 = 1;
                 i    = g_baseNR - 1;
-                while (fac2*grid_base[i-1] < nmin)
+                while (fac2*grid_base[i] < nmin)
                 {
                     fac2 *= 2;
                 }