Fixed minor issue with NPT conserved energy

[alexxy/gromacs.git] / src / gromacs / mdlib / coupling.c

diff --git a/src/gromacs/mdlib/coupling.c b/src/gromacs/mdlib/coupling.c
index 2519f11141e54f22ad7a1beb9ae6a8397f628308..b156c61fad22009667945749571563f0af1b46bd 100644 (file)
--- a/src/gromacs/mdlib/coupling.c
+++ b/src/gromacs/mdlib/coupling.c
@@ -36,23 +36,21 @@
  */
 #include "gmxpre.h"
 
-#include "config.h"
 #include <assert.h>
 
-#include "gromacs/legacyheaders/typedefs.h"
-#include "gromacs/legacyheaders/types/commrec.h"
-#include "gromacs/utility/smalloc.h"
-#include "gromacs/legacyheaders/update.h"
-#include "gromacs/math/vec.h"
 #include "gromacs/legacyheaders/macros.h"
-#include "gromacs/math/units.h"
+#include "gromacs/legacyheaders/mdrun.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/utility/fatalerror.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/random/random.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/update.h"
-#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/units.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/random/random.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
 
 #define NTROTTERPARTS 3
 
@@ -1238,7 +1236,8 @@ int **init_npt_vars(t_inputrec *ir, t_state *state, t_extmass *MassQ, gmx_bool b
 
 real NPT_energy(t_inputrec *ir, t_state *state, t_extmass *MassQ)
 {
-    int     i, j, nd, ndj, bmass, qmass, ngtcall;
+    int     i, j, bmass, qmass, ngtcall;
+    real    nd, ndj;
     real    ener_npt, reft, eta, kT, tau;
     double *ivxi, *ixi;
     double *iQinv;
@@ -1321,7 +1320,7 @@ real NPT_energy(t_inputrec *ir, t_state *state, t_extmass *MassQ)
             reft = max(ir->opts.ref_t[i], 0);
             kT   = BOLTZ * reft;
 
-            if (nd > 0)
+            if (nd > 0.0)
             {
                 if (IR_NVT_TROTTER(ir))
                 {
@@ -1338,7 +1337,7 @@ real NPT_energy(t_inputrec *ir, t_state *state, t_extmass *MassQ)
                             }
                             else
                             {
-                                ndj = 1;
+                                ndj = 1.0;
                             }
                             ener_npt += ndj*ixi[j]*kT;
                         }