Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_single / nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse2_single.c

diff --git a/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse2_single.c b/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse2_single.c
index 2b376782b743e1b716a8dd521f47ea0fe8cc9e48..7eeab8da423baf33bb873d06fe2db95e87819024 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse2_single.c
+++ b/src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse2_single.c
@@ -222,6 +222,10 @@ nb_kernel_ElecRFCut_VdwLJSh_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 *
              **************************/
@@ -272,11 +276,9 @@ nb_kernel_ElecRFCut_VdwLJSh_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);
             
             }
 
@@ -314,11 +316,9 @@ nb_kernel_ElecRFCut_VdwLJSh_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);
             
             }
 
@@ -356,13 +356,18 @@ nb_kernel_ElecRFCut_VdwLJSh_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 126 flops */
         }
@@ -426,6 +431,10 @@ nb_kernel_ElecRFCut_VdwLJSh_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 *
              **************************/
@@ -480,11 +489,9 @@ nb_kernel_ElecRFCut_VdwLJSh_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);
             
             }
 
@@ -525,11 +532,9 @@ nb_kernel_ElecRFCut_VdwLJSh_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);
             
             }
 
@@ -570,13 +575,18 @@ nb_kernel_ElecRFCut_VdwLJSh_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 126 flops */
         }
@@ -789,6 +799,10 @@ nb_kernel_ElecRFCut_VdwLJSh_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 *
              **************************/
@@ -828,11 +842,9 @@ nb_kernel_ElecRFCut_VdwLJSh_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);
             
             }
 
@@ -865,11 +877,9 @@ nb_kernel_ElecRFCut_VdwLJSh_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);
             
             }
 
@@ -902,13 +912,18 @@ nb_kernel_ElecRFCut_VdwLJSh_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 97 flops */
         }
@@ -972,6 +987,10 @@ nb_kernel_ElecRFCut_VdwLJSh_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 *
              **************************/
@@ -1013,11 +1032,9 @@ nb_kernel_ElecRFCut_VdwLJSh_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);
             
             }
 
@@ -1052,11 +1069,9 @@ nb_kernel_ElecRFCut_VdwLJSh_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);
             
             }
 
@@ -1091,13 +1106,18 @@ nb_kernel_ElecRFCut_VdwLJSh_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 97 flops */
         }