diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 65c0fa49fc..cdeb5679d8 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -581,7 +581,6 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -770,8 +769,6 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -1017,8 +1014,6 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index 3297bc74fb..576359b514 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -308,8 +308,6 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, delr1.z = jx.z-ix.z; numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z; -// if (rsq1 > cutsq[ijparam]) continue; - // compute zeta_ij z = (acctyp)0; @@ -585,7 +583,6 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -780,8 +777,6 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -1036,8 +1031,6 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 8fd5489543..e8bb017f59 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -314,8 +314,6 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_, delr1.z = jx.z-ix.z; numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z; -// if (rsq1 > cutsq[ijparam]) continue; - // compute zeta_ij z = (acctyp)0; @@ -601,7 +599,6 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -790,8 +787,6 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -1037,8 +1032,6 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu index 26805588eb..fa7f413aa5 100644 --- a/lib/gpu/lal_vashishta.cu +++ b/lib/gpu/lal_vashishta.cu @@ -474,9 +474,7 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_, numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex); param_r0sq_ij=param4_ijparam.x; - -// if (rsq1 > param_r0sq_ij) continue; - + if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1 param_gamma_ij=param4_ijparam.y; param_r0_ij=param4_ijparam.w; @@ -617,8 +615,7 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_, int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex); param_r0sq_ij = param4_ijparam.x; - -// if (rsq1 > param_r0sq_ij) continue; + if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1 param_gamma_ij=param4_ijparam.y; param_r0_ij = param4_ijparam.w; @@ -773,8 +770,7 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_, int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex); param_r0sq_ij=param4_ijparam.x; - -// if (rsq1 > param_r0sq_ij) continue; + if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1 param_gamma_ij=param4_ijparam.y; param_r0_ij=param4_ijparam.w;