BlueGene/Q Verlet cut-off scheme kernels

[alexxy/gromacs.git] / src / mdlib / nbnxn_search_simd_4xn.h

diff --git a/src/mdlib/nbnxn_search_simd_4xn.h b/src/mdlib/nbnxn_search_simd_4xn.h
index 9d5c638c438e036938f30b8ccb6f7e2b91ec0c9b..4fd4129fc093c64afe772d97b0e368dc9ed66a30 100644 (file)
--- a/src/mdlib/nbnxn_search_simd_4xn.h
+++ b/src/mdlib/nbnxn_search_simd_4xn.h
@@ -266,6 +266,12 @@ make_cluster_list_simd_4xn(const nbnxn_grid_t *gridj,
             /* Store cj and the interaction mask */
             nbl->cj[nbl->ncj].cj   = CI_TO_CJ_SIMD_4XN(gridj->cell0) + cj;
             nbl->cj[nbl->ncj].excl = get_imask_simd_4xn(remove_sub_diag, ci, cj);
+#ifdef GMX_CPU_ACCELERATION_IBM_QPX
+            nbl->cj[nbl->ncj].interaction_mask_indices[0] = (nbl->cj[nbl->ncj].excl & 0x000F) >> (0 * 4);
+            nbl->cj[nbl->ncj].interaction_mask_indices[1] = (nbl->cj[nbl->ncj].excl & 0x00F0) >> (1 * 4);
+            nbl->cj[nbl->ncj].interaction_mask_indices[2] = (nbl->cj[nbl->ncj].excl & 0x0F00) >> (2 * 4);
+            nbl->cj[nbl->ncj].interaction_mask_indices[3] = (nbl->cj[nbl->ncj].excl & 0xF000) >> (3 * 4);
+#endif
             nbl->ncj++;
         }
         /* Increase the closing index in i super-cell list */
@@ -274,4 +280,3 @@ make_cluster_list_simd_4xn(const nbnxn_grid_t *gridj,
 }
 
 #undef STRIDE_S
-