Implemented nbnxn LJ switch functions

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_2xnn / nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_ewald_twin_comb_lb_noener.c b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn.c
similarity index 83%
rename from src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_ewald_twin_comb_lb_noener.c
rename to src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn.c
index 0612705233e445d7f257455ff077362318f47756..f7c004ad483b77b78383fe8b0f90bcd3591b8ed0 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_ewald_twin_comb_lb_noener.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_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.
@@ -34,30 +34,30 @@
  */
 /*
  * Note: this file was generated by the Verlet kernel generator for
- * kernel type 4xn.
+ * kernel type 2xnn.
  */
 
 /* Some target architectures compile kernels for only some NBNxN
  * kernel flavours, but the code is generated before the target
  * architecture is known. So compilation is conditional upon
- * GMX_NBNXN_SIMD_4XN, so that this file reduces to a stub
+ * GMX_NBNXN_SIMD_2XNN, so that this file reduces to a stub
  * function definition when the kernel will never be called.
  */
-#define GMX_SIMD_J_UNROLL_SIZE 1
-#include "nbnxn_kernel_simd_4xn.h"
+#define GMX_SIMD_J_UNROLL_SIZE 2
+#include "nbnxn_kernel_simd_2xnn.h"
 
 #define CALC_COUL_EWALD
 #define VDW_CUTOFF_CHECK /* Use twin-range cut-off */
-#define LJ_COMB_LB
+#define LJ_COMB_GEOM
 /* Will not calculate energies */
 
-#ifdef GMX_NBNXN_SIMD_4XN
-#include "nbnxn_kernel_simd_4xn_common.h"
-#endif /* GMX_NBNXN_SIMD_4XN */
+#ifdef GMX_NBNXN_SIMD_2XNN
+#include "nbnxn_kernel_simd_2xnn_common.h"
+#endif /* GMX_NBNXN_SIMD_2XNN */
 
 #ifdef CALC_ENERGIES
 void
-nbnxn_kernel_simd_4xn_ewald_twin_comb_lb_noener(const nbnxn_pairlist_t    gmx_unused *nbl,
+nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_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,
@@ -67,21 +67,21 @@ nbnxn_kernel_simd_4xn_ewald_twin_comb_lb_noener(const nbnxn_pairlist_t    gmx_un
                                                 real                      gmx_unused *Vc)
 #else /* CALC_ENERGIES */
 void
-nbnxn_kernel_simd_4xn_ewald_twin_comb_lb_noener(const nbnxn_pairlist_t    gmx_unused *nbl,
+nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_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,
                                                 real                      gmx_unused *f,
                                                 real                      gmx_unused *fshift)
 #endif /* CALC_ENERGIES */
-#ifdef GMX_NBNXN_SIMD_4XN
-#include "nbnxn_kernel_simd_4xn_outer.h"
-#else /* GMX_NBNXN_SIMD_4XN */
+#ifdef GMX_NBNXN_SIMD_2XNN
+#include "nbnxn_kernel_simd_2xnn_outer.h"
+#else /* GMX_NBNXN_SIMD_2XNN */
 {
 /* No need to call gmx_incons() here, because the only function
  * that calls this one is also compiled conditionally. When
- * GMX_NBNXN_SIMD_4XN is not defined, it will call no kernel functions and
+ * GMX_NBNXN_SIMD_2XNN is not defined, it will call no kernel functions and
  * instead call gmx_incons().
  */
 }
-#endif /* GMX_NBNXN_SIMD_4XN */
+#endif /* GMX_NBNXN_SIMD_2XNN */