Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_single / nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse2_single.c

diff --git a/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse2_single.c b/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse2_single.c
index 142b7d33badef5db417faba82ae13cb1d867ce3b..778ea8f19916c1d41ee81681086dac2e0314ee41 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse2_single.c
+++ b/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse2_single.c
@@ -214,6 +214,10 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
             vdwjidx0C        = 2*vdwtype[jnrC+0];
             vdwjidx0D        = 2*vdwtype[jnrD+0];
 
+            fjx0             = _mm_setzero_ps();
+            fjy0             = _mm_setzero_ps();
+            fjz0             = _mm_setzero_ps();
+
             /**************************
              * CALCULATE INTERACTIONS *
              **************************/
@@ -293,11 +297,9 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
             fiy0             = _mm_add_ps(fiy0,ty);
             fiz0             = _mm_add_ps(fiz0,tz);
 
-            fjptrA             = f+j_coord_offsetA;
-            fjptrB             = f+j_coord_offsetB;
-            fjptrC             = f+j_coord_offsetC;
-            fjptrD             = f+j_coord_offsetD;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
             
             /**************************
              * CALCULATE INTERACTIONS *
@@ -342,11 +344,9 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
             fiy1             = _mm_add_ps(fiy1,ty);
             fiz1             = _mm_add_ps(fiz1,tz);
 
-            fjptrA             = f+j_coord_offsetA;
-            fjptrB             = f+j_coord_offsetB;
-            fjptrC             = f+j_coord_offsetC;
-            fjptrD             = f+j_coord_offsetD;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
             
             /**************************
              * CALCULATE INTERACTIONS *
@@ -391,12 +391,17 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
             fiy2             = _mm_add_ps(fiy2,ty);
             fiz2             = _mm_add_ps(fiz2,tz);
 
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
+            
             fjptrA             = f+j_coord_offsetA;
             fjptrB             = f+j_coord_offsetB;
             fjptrC             = f+j_coord_offsetC;
             fjptrD             = f+j_coord_offsetD;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
-            
+
+            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
+
             /* Inner loop uses 159 flops */
         }
 
@@ -455,6 +460,10 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
             vdwjidx0C        = 2*vdwtype[jnrC+0];
             vdwjidx0D        = 2*vdwtype[jnrD+0];
 
+            fjx0             = _mm_setzero_ps();
+            fjy0             = _mm_setzero_ps();
+            fjz0             = _mm_setzero_ps();
+
             /**************************
              * CALCULATE INTERACTIONS *
              **************************/
@@ -539,11 +548,9 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
             fiy0             = _mm_add_ps(fiy0,ty);
             fiz0             = _mm_add_ps(fiz0,tz);
 
-            fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
-            fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
-            fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
-            fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
             
             /**************************
              * CALCULATE INTERACTIONS *
@@ -592,11 +599,9 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
             fiy1             = _mm_add_ps(fiy1,ty);
             fiz1             = _mm_add_ps(fiz1,tz);
 
-            fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
-            fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
-            fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
-            fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
             
             /**************************
              * CALCULATE INTERACTIONS *
@@ -645,12 +650,17 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
             fiy2             = _mm_add_ps(fiy2,ty);
             fiz2             = _mm_add_ps(fiz2,tz);
 
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
+            
             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
-            
+
+            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
+
             /* Inner loop uses 162 flops */
         }
 
@@ -854,6 +864,10 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
             vdwjidx0C        = 2*vdwtype[jnrC+0];
             vdwjidx0D        = 2*vdwtype[jnrD+0];
 
+            fjx0             = _mm_setzero_ps();
+            fjy0             = _mm_setzero_ps();
+            fjz0             = _mm_setzero_ps();
+
             /**************************
              * CALCULATE INTERACTIONS *
              **************************/
@@ -922,11 +936,9 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
             fiy0             = _mm_add_ps(fiy0,ty);
             fiz0             = _mm_add_ps(fiz0,tz);
 
-            fjptrA             = f+j_coord_offsetA;
-            fjptrB             = f+j_coord_offsetB;
-            fjptrC             = f+j_coord_offsetC;
-            fjptrD             = f+j_coord_offsetD;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
             
             /**************************
              * CALCULATE INTERACTIONS *
@@ -966,11 +978,9 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
             fiy1             = _mm_add_ps(fiy1,ty);
             fiz1             = _mm_add_ps(fiz1,tz);
 
-            fjptrA             = f+j_coord_offsetA;
-            fjptrB             = f+j_coord_offsetB;
-            fjptrC             = f+j_coord_offsetC;
-            fjptrD             = f+j_coord_offsetD;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
             
             /**************************
              * CALCULATE INTERACTIONS *
@@ -1010,12 +1020,17 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
             fiy2             = _mm_add_ps(fiy2,ty);
             fiz2             = _mm_add_ps(fiz2,tz);
 
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
+            
             fjptrA             = f+j_coord_offsetA;
             fjptrB             = f+j_coord_offsetB;
             fjptrC             = f+j_coord_offsetC;
             fjptrD             = f+j_coord_offsetD;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
-            
+
+            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
+
             /* Inner loop uses 139 flops */
         }
 
@@ -1074,6 +1089,10 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
             vdwjidx0C        = 2*vdwtype[jnrC+0];
             vdwjidx0D        = 2*vdwtype[jnrD+0];
 
+            fjx0             = _mm_setzero_ps();
+            fjy0             = _mm_setzero_ps();
+            fjz0             = _mm_setzero_ps();
+
             /**************************
              * CALCULATE INTERACTIONS *
              **************************/
@@ -1145,11 +1164,9 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
             fiy0             = _mm_add_ps(fiy0,ty);
             fiz0             = _mm_add_ps(fiz0,tz);
 
-            fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
-            fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
-            fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
-            fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
             
             /**************************
              * CALCULATE INTERACTIONS *
@@ -1192,11 +1209,9 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
             fiy1             = _mm_add_ps(fiy1,ty);
             fiz1             = _mm_add_ps(fiz1,tz);
 
-            fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
-            fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
-            fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
-            fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
             
             /**************************
              * CALCULATE INTERACTIONS *
@@ -1239,12 +1254,17 @@ nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
             fiy2             = _mm_add_ps(fiy2,ty);
             fiz2             = _mm_add_ps(fiz2,tz);
 
+            fjx0             = _mm_add_ps(fjx0,tx);
+            fjy0             = _mm_add_ps(fjy0,ty);
+            fjz0             = _mm_add_ps(fjz0,tz);
+            
             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
-            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
-            
+
+            gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
+
             /* Inner loop uses 142 flops */
         }