Commit aa60ef6e authored by Trung Nguyen's avatar Trung Nguyen
Browse files

Cleaned up 3-body kernels, reverted some mistaken changes to vashishta

parent a71f5a0c

lib/gpu/lal_tersoff.cu

+0 −5
Original line number Diff line number Diff line
@@ -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];

lib/gpu/lal_tersoff_mod.cu

+0 −7
Original line number Diff line number Diff line
@@ -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];

lib/gpu/lal_tersoff_zbl.cu

+0 −7
Original line number Diff line number Diff line
@@ -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];

lib/gpu/lal_vashishta.cu

+3 −7
Original line number Diff line number Diff line
@@ -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;

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