X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?p=alexxy%2Fgromacs.git;a=blobdiff_plain;f=src%2Fgromacs%2Fmdlib%2Fcoupling.c;h=b156c61fad22009667945749571563f0af1b46bd;hp=41806dc44b4338b324cf84d733cc81e2527d4505;hb=e336499626008e8ff06b1648c1b7afbab38c949b;hpb=513813b51406baae3a1b6835daf50017d0f9cb7f

diff --git a/src/gromacs/mdlib/coupling.c b/src/gromacs/mdlib/coupling.c
index 41806dc44b..b156c61fad 100644
--- a/src/gromacs/mdlib/coupling.c
+++ b/src/gromacs/mdlib/coupling.c
@@ -1236,7 +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;
@@ -1319,7 +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))
                 {
@@ -1336,7 +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;
                         }