K-computer specific modifications

[alexxy/gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sparc64_hpc_ace_double / nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c

diff --git a/src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c b/src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c
index 2451c4dc86137f4e471c82edb529b0890413bef1..1800d4f87dc86ab327621b5e4244e3988d509aa3 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c
+++ b/src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.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.
@@ -43,7 +43,7 @@
 
 #include "../nb_kernel.h"
 #include "types/simple.h"
-#include "vec.h"
+#include "gromacs/legacyheaders/vec.h"
 #include "nrnb.h"
 
 #include "kernelutil_sparc64_hpc_ace_double.h"
@@ -483,7 +483,8 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sparc64_hpc_ace_double
             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 
             /* Compute parameters for interactions between i and j atoms */
-            gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
+            gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
+                                         vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 
             /* Calculate table index by multiplying r with table scale and truncate to integer */
             rt               = _fjsp_mul_v2r8(r00,vftabscale);
@@ -1125,7 +1126,8 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 
             /* Compute parameters for interactions between i and j atoms */
-            gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
+            gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
+                                         vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 
             /* Calculate table index by multiplying r with table scale and truncate to integer */
             rt               = _fjsp_mul_v2r8(r00,vftabscale);