X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Fgmxlib%2Fnonbonded%2Fnb_free_energy.cpp;h=214e41a9d93de0b01c29b8a0db279bbb4b6e5e79;hb=b571262cdf709f1e4ac0604150f7c7162bd0dbd7;hp=6304d85ef22a4d3f93f8628db5870e7c76ba673d;hpb=7bff5f79071e0c39b410c3b355fc7fee79d2709c;p=alexxy%2Fgromacs.git

diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
index 6304d85ef2..214e41a9d9 100644
--- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
@@ -401,8 +401,8 @@ static void nb_free_energy_kernel(const t_nblist&
     const RealType            maxRInvSix(c_maxRInvSix);
     const RealType gmx_unused floatMin(GMX_FLOAT_MIN);
 
-    RealType dvdlCoul(zero);
-    RealType dvdlVdw(zero);
+    RealType dvdlCoul{ zero };
+    RealType dvdlVdw{ zero };
 
     /* Lambda factor for state A, 1-lambda*/
     real LFC[NSTATES], LFV[NSTATES];
@@ -621,10 +621,10 @@ static void nb_free_energy_kernel(const t_nblist&
                     preloadGapsysScaleLinpointVdW[j]  = 0;
                     preloadGapsysScaleLinpointCoul[j] = 0;
 
+                    typeIndices[STATE_A][j] = ntiA + typeA[jjnr[k]];
+                    typeIndices[STATE_B][j] = ntiB + typeB[jjnr[k]];
                     for (int i = 0; i < NSTATES; i++)
                     {
-                        typeIndices[STATE_A][j]      = ntiA + typeA[jjnr[k]];
-                        typeIndices[STATE_B][j]      = ntiB + typeB[jjnr[k]];
                         preloadLjPmeC6Grid[i][j]     = 0;
                         preloadQq[i][j]              = 0;
                         preloadSigma6[i][j]          = 0;