Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse4_1_single / nb_kernel_template_sse4_1_single.pre

diff --git a/src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_template_sse4_1_single.pre b/src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_template_sse4_1_single.pre
index 1733db7272416237ca075d8158dad3eafd2b7f2f..9214f45ad8157e365ea8f91bdd1e2c72b6bf9ebe 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_template_sse4_1_single.pre
+++ b/src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_template_sse4_1_single.pre
@@ -459,7 +459,7 @@ void
             /*     #endfor */
             /* #endif */
 
-            /* #if 'Force' in KERNEL_VF and not 'Particle' in GEOMETRY_J */
+            /* #if 'Force' in KERNEL_VF and not 'Particle' in GEOMETRY_I */
             /*     #for J in PARTICLES_J */
             fjx{J}             = _mm_setzero_ps();
             fjy{J}             = _mm_setzero_ps();
@@ -870,7 +870,7 @@ void
             fiz{I}             = _mm_add_ps(fiz{I},tz);
             /*             #define INNERFLOPS INNERFLOPS+6 */
 
-            /* #if GEOMETRY_J == 'Particle'             */
+            /* #if GEOMETRY_I == 'Particle'             */
             /*     #if ROUND == 'Loop' */
             fjptrA             = f+j_coord_offsetA;
             fjptrB             = f+j_coord_offsetB;
@@ -905,7 +905,7 @@ void
             /* #endfor */
             /* ## End of loop over i-j interaction pairs */
 
-            /* #if GEOMETRY_J != 'Particle' */
+            /* #if GEOMETRY_I != 'Particle' */
             /*     #if ROUND == 'Loop' */
             fjptrA             = f+j_coord_offsetA;
             fjptrB             = f+j_coord_offsetB;
@@ -919,7 +919,9 @@ void
             /*     #endif */
             /* #endif */
 
-            /* #if GEOMETRY_J == 'Water3'               */
+           /* #if 'Water' in GEOMETRY_I and GEOMETRY_J == 'Particle' */
+           gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
+            /* #elif GEOMETRY_J == 'Water3'               */
             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
             /*     #define INNERFLOPS INNERFLOPS+9      */