Implemented nbnxn LJ switch functions

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_2xnn / nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_none_energrp.c b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn.c
similarity index 93%
rename from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_none_energrp.c
rename to src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn.c
index bdaaa781939dc242042f5be848b97b058f5bfc9b..465d5496eecb555e7e43089d0657113eff137eda 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_none_energrp.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn.c
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -46,7 +46,8 @@
 #define GMX_SIMD_J_UNROLL_SIZE 2
 #include "nbnxn_kernel_simd_2xnn.h"
 
-#define CALC_COUL_RF
+#define CALC_COUL_EWALD
+#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */
 /* Use no LJ combination rule */
 #define CALC_ENERGIES
 #define ENERGY_GROUPS
@@ -57,7 +58,7 @@
 
 #ifdef CALC_ENERGIES
 void
-nbnxn_kernel_simd_2xnn_rf_comb_none_energrp(const nbnxn_pairlist_t    gmx_unused *nbl,
+nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn(const nbnxn_pairlist_t    gmx_unused *nbl,
                                             const nbnxn_atomdata_t    gmx_unused *nbat,
                                             const interaction_const_t gmx_unused *ic,
                                             rvec                      gmx_unused *shift_vec,
@@ -67,7 +68,7 @@ nbnxn_kernel_simd_2xnn_rf_comb_none_energrp(const nbnxn_pairlist_t    gmx_unused
                                             real                      gmx_unused *Vc)
 #else /* CALC_ENERGIES */
 void
-nbnxn_kernel_simd_2xnn_rf_comb_none_energrp(const nbnxn_pairlist_t    gmx_unused *nbl,
+nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn(const nbnxn_pairlist_t    gmx_unused *nbl,
                                             const nbnxn_atomdata_t    gmx_unused *nbat,
                                             const interaction_const_t gmx_unused *ic,
                                             rvec                      gmx_unused *shift_vec,