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Merge release-4-6 into master
[alexxy/gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_single / nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse2_single.c
diff --git a/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse2_single.c b/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse2_single.c
index 712d037f5edb37c7985f6dc38ac7000a57457112..9fd6ef13f776c969df4c532fd76d4386dbc00d98 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse2_single.c
+++ b/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse2_single.c
@@ -232,6 +232,10 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
              **************************/
@@ -295,11 +299,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
@@ -327,11 +329,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
@@ -359,11 +359,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse2_single
             fiy2             = _mm_add_ps(fiy2,ty);
             fiz2             = _mm_add_ps(fiz2,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 +389,17 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse2_single
             fiy3             = _mm_add_ps(fiy3,ty);
             fiz3             = _mm_add_ps(fiz3,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 152 flops */
         }
 
@@ -464,6 +467,10 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
              **************************/
@@ -531,11 +538,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
@@ -566,11 +571,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
@@ -601,11 +604,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse2_single
             fiy2             = _mm_add_ps(fiy2,ty);
             fiz2             = _mm_add_ps(fiz2,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 *
@@ -636,12 +637,17 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse2_single
             fiy3             = _mm_add_ps(fiy3,ty);
             fiz3             = _mm_add_ps(fiz3,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 153 flops */
         }
 
@@ -863,6 +869,10 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
              **************************/
@@ -918,11 +928,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
@@ -946,11 +954,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
@@ -974,11 +980,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse2_single
             fiy2             = _mm_add_ps(fiy2,ty);
             fiz2             = _mm_add_ps(fiz2,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 *
@@ -1002,12 +1006,17 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse2_single
             fiy3             = _mm_add_ps(fiy3,ty);
             fiz3             = _mm_add_ps(fiz3,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 129 flops */
         }
 
@@ -1075,6 +1084,10 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
              **************************/
@@ -1133,11 +1146,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
@@ -1163,11 +1174,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 *
@@ -1193,11 +1202,9 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse2_single
             fiy2             = _mm_add_ps(fiy2,ty);
             fiz2             = _mm_add_ps(fiz2,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 *
@@ -1223,12 +1230,17 @@ nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse2_single
             fiy3             = _mm_add_ps(fiy3,ty);
             fiz3             = _mm_add_ps(fiz3,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 130 flops */
         }
 
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