Merge branch release-5-1 into release-2016

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_ocl / nbnxn_ocl_kernel_nvidia.clh

diff --git a/src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_nvidia.clh b/src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_nvidia.clh
index 2fbcaee413a6ba0c180dc2bdac6594e3fc23dda3..75929f36d85abd02e84ea989af67997291f7e4e4 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_nvidia.clh
+++ b/src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_nvidia.clh
@@ -491,6 +491,14 @@ __global float *restrict fshift,            /* stores float3 values */     /* OU
 #endif /* LJ_EWALD_COMB_GEOM */
 #endif /* LJ_EWALD */
 
+#ifdef LJ_POT_SWITCH
+#ifdef CALC_ENERGIES
+                                calculate_potential_switch_F_E(nbparam, c6, c12, inv_r, r2, &F_invr, &E_lj_p);
+#else
+                                calculate_potential_switch_F(nbparam, c6, c12, inv_r, r2, &F_invr, &E_lj_p);
+#endif /* CALC_ENERGIES */
+#endif /* LJ_POT_SWITCH */
+
 #ifdef VDW_CUTOFF_CHECK
                                 /* Separate VDW cut-off check to enable twin-range cut-offs
                                  * (rvdw < rcoulomb <= rlist)
@@ -502,14 +510,6 @@ __global float *restrict fshift,            /* stores float3 values */     /* OU
 #endif
 #endif                          /* VDW_CUTOFF_CHECK */
 
-#ifdef LJ_POT_SWITCH
-#ifdef CALC_ENERGIES
-                                calculate_potential_switch_F_E(nbparam, c6, c12, inv_r, r2, &F_invr, &E_lj_p);
-#else
-                                calculate_potential_switch_F(nbparam, c6, c12, inv_r, r2, &F_invr, &E_lj_p);
-#endif /* CALC_ENERGIES */
-#endif /* LJ_POT_SWITCH */
-
 #ifdef CALC_ENERGIES
                                 E_lj    += E_lj_p;