forked from lijiext/lammps
1216 lines
46 KiB
Plaintext
1216 lines
46 KiB
Plaintext
// **************************************************************************
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// tersoff_mod.cu
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// -------------------
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// Trung Dac Nguyen
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//
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// Device code for acceleration of the tersoff pair style
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//
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// __________________________________________________________________________
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// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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// __________________________________________________________________________
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//
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// begin :
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// email : ndactrung@gmail.com
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// ***************************************************************************/
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#ifdef NV_KERNEL
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#include "lal_tersoff_mod_extra.h"
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#ifndef _DOUBLE_DOUBLE
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texture<float4> pos_tex;
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texture<float4> ts1_tex;
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texture<float4> ts2_tex;
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texture<float4> ts3_tex;
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texture<float4> ts4_tex;
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texture<float4> ts5_tex;
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#else
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texture<int4,1> pos_tex;
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texture<int4> ts1_tex;
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texture<int4> ts2_tex;
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texture<int4> ts3_tex;
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texture<int4> ts4_tex;
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texture<int4> ts5_tex;
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#endif
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#else
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#define pos_tex x_
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#define ts1_tex ts1
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#define ts2_tex ts2
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#define ts3_tex ts3
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#define ts4_tex ts4
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#define ts5_tex ts5
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#endif
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//#define THREE_CONCURRENT
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#define TWOTHIRD (numtyp)0.66666666666666666667
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#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom, \
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i, nbor_j, offset_j, idx) \
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if (nbor_mem==packed_mem) { \
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int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; \
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idx = jj*n_stride + i*t_per_atom + offset_j; \
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} else { \
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idx = nbor_j; \
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}
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#if (ARCH < 300)
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#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \
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offset, eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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__local acctyp red_acc[6][BLOCK_PAIR]; \
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red_acc[0][tid]=f.x; \
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red_acc[1][tid]=f.y; \
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red_acc[2][tid]=f.z; \
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red_acc[3][tid]=energy; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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for (int r=0; r<4; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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f.x=red_acc[0][tid]; \
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f.y=red_acc[1][tid]; \
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f.z=red_acc[2][tid]; \
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energy=red_acc[3][tid]; \
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if (vflag>0) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid]=virial[r]; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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for (int r=0; r<6; r++) \
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virial[r]=red_acc[r][tid]; \
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} \
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} \
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if (offset==0) { \
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int ei=ii; \
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if (eflag>0) { \
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engv[ei]+=energy*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (vflag>0) { \
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for (int i=0; i<6; i++) { \
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engv[ei]+=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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acctyp4 old=ans[ii]; \
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old.x+=f.x; \
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old.y+=f.y; \
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old.z+=f.z; \
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ans[ii]=old; \
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}
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#define acc_zeta(z, tid, t_per_atom, offset) \
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if (t_per_atom>1) { \
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__local acctyp red_acc[BLOCK_PAIR]; \
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red_acc[tid]=z; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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red_acc[tid] += red_acc[tid+s]; \
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} \
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} \
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z=red_acc[tid]; \
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}
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#else
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#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \
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offset, eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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f.x += shfl_xor(f.x, s, t_per_atom); \
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f.y += shfl_xor(f.y, s, t_per_atom); \
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f.z += shfl_xor(f.z, s, t_per_atom); \
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energy += shfl_xor(energy, s, t_per_atom); \
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} \
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if (vflag>0) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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for (int r=0; r<6; r++) \
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virial[r] += shfl_xor(virial[r], s, t_per_atom); \
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} \
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} \
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} \
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if (offset==0) { \
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int ei=ii; \
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if (eflag>0) { \
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engv[ei]+=energy*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (vflag>0) { \
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for (int i=0; i<6; i++) { \
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engv[ei]+=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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acctyp4 old=ans[ii]; \
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old.x+=f.x; \
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old.y+=f.y; \
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old.z+=f.z; \
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ans[ii]=old; \
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}
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#define acc_zeta(z, tid, t_per_atom, offset) \
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if (t_per_atom>1) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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z += shfl_xor(z, s, t_per_atom); \
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} \
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}
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#endif
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__kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
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const __global numtyp *restrict cutsq,
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const __global int *restrict map,
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const __global int *restrict elem2param,
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const int nelements, const int nparams,
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const __global int * dev_nbor,
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const __global int * dev_packed,
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__global int * dev_short_nbor,
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const int inum, const int nbor_pitch,
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const int t_per_atom) {
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__local int n_stride;
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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if (ii<inum) {
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int nbor, nbor_end;
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int i, numj;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,nbor_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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int itype=ix.w;
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itype=map[itype];
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int ncount = 0;
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int m = nbor;
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dev_short_nbor[m] = 0;
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int nbor_short = nbor+n_stride;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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int nj = j;
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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int jtype=jx.w;
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jtype=map[jtype];
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int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
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// Compute r12
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numtyp delx = ix.x-jx.x;
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numtyp dely = ix.y-jx.y;
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numtyp delz = ix.z-jx.z;
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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if (rsq<cutsq[ijparam]) {
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dev_short_nbor[nbor_short] = nj;
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nbor_short += n_stride;
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ncount++;
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}
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} // for nbor
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// store the number of neighbors for each thread
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dev_short_nbor[m] = ncount;
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} // if ii
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}
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// Tersoff is currently used for 3 elements at most: 3*3*3 = 27 entries
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// while the block size should never be less than 32.
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// SHARED_SIZE = 32 for now to reduce the pressure on the shared memory per block
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// must be increased if there will be more than 3 elements in the future.
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#define SHARED_SIZE 32
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__kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict ts1_in,
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const __global numtyp4 *restrict ts2_in,
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const __global numtyp4 *restrict ts3_in,
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const __global numtyp4 *restrict ts4_in,
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const __global numtyp4 *restrict ts5_in,
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const __global numtyp *restrict cutsq,
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const __global int *restrict map,
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const __global int *restrict elem2param,
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const int nelements, const int nparams,
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__global acctyp4 * zetaij,
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const __global int * dev_nbor,
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const __global int * dev_packed,
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const __global int * dev_short_nbor,
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const int eflag, const int inum,
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const int nbor_pitch, const int t_per_atom) {
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__local int tpa_sq,n_stride;
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tpa_sq = fast_mul(t_per_atom,t_per_atom);
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int tid, ii, offset;
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atom_info(tpa_sq,ii,tid,offset);
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// must be increased if there will be more than 3 elements in the future.
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__local numtyp4 ts1[SHARED_SIZE];
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__local numtyp4 ts2[SHARED_SIZE];
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__local numtyp4 ts3[SHARED_SIZE];
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__local numtyp4 ts4[SHARED_SIZE];
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__local numtyp4 ts5[SHARED_SIZE];
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if (tid<nparams) {
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ts1[tid]=ts1_in[tid];
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ts2[tid]=ts2_in[tid];
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ts3[tid]=ts3_in[tid];
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ts4[tid]=ts4_in[tid];
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ts5[tid]=ts5_in[tid];
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}
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acctyp z = (acctyp)0;
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__syncthreads();
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if (ii<inum) {
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int nbor_j, nbor_end, i, numj;
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const __global int* nbor_mem=dev_packed;
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int offset_j=offset/t_per_atom;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
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n_stride,nbor_end,nbor_j);
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int offset_k=tid & (t_per_atom-1);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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int itype=ix.w;
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itype=map[itype];
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// recalculate numj and nbor_end for use of the short nbor list
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if (dev_packed==dev_nbor) {
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numj = dev_short_nbor[nbor_j];
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nbor_j += n_stride;
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nbor_end = nbor_j+fast_mul(numj,n_stride);
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nbor_mem = dev_short_nbor;
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}
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int nborj_start = nbor_j;
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for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
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int j=nbor_mem[nbor_j];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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int jtype=jx.w;
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jtype=map[jtype];
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int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
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// Compute rij
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numtyp4 delr1, delr2;
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delr1.x = jx.x-ix.x;
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delr1.y = jx.y-ix.y;
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delr1.z = jx.z-ix.z;
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numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z;
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// compute zeta_ij
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z = (acctyp)0;
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int nbor_k = nborj_start-offset_j+offset_k;
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int k_end = nbor_end;
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if (dev_packed==dev_nbor) {
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int numk = dev_short_nbor[nbor_k-n_stride];
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k_end = nbor_k+fast_mul(numk,n_stride);
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}
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for ( ; nbor_k < k_end; nbor_k+=n_stride) {
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int k=nbor_mem[nbor_k];
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k &= NEIGHMASK;
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if (k == j) continue;
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numtyp4 kx; fetch4(kx,k,pos_tex); //x_[k];
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int ktype=kx.w;
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ktype=map[ktype];
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int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
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// Compute rik
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delr2.x = kx.x-ix.x;
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delr2.y = kx.y-ix.y;
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delr2.z = kx.z-ix.z;
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numtyp rsq2 = delr2.x*delr2.x+delr2.y*delr2.y+delr2.z*delr2.z;
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if (rsq2 > cutsq[ijkparam]) continue;
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numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
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numtyp ijkparam_lam3 = ts1_ijkparam.z;
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numtyp ijkparam_powermint = ts1_ijkparam.w;
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numtyp4 ts2_ijkparam = ts2[ijkparam]; //fetch4(ts2_ijkparam,ijkparam,ts2_tex);
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numtyp ijkparam_bigr = ts2_ijkparam.z;
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numtyp ijkparam_bigd = ts2_ijkparam.w;
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numtyp4 ts4_ijkparam = ts4[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex);
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numtyp ijkparam_c1 = ts4_ijkparam.x;
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numtyp ijkparam_c2 = ts4_ijkparam.y;
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numtyp ijkparam_c3 = ts4_ijkparam.z;
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numtyp ijkparam_c4 = ts4_ijkparam.w;
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numtyp4 ts5_ijkparam = ts5[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex);
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numtyp ijkparam_c5 = ts5_ijkparam.x;
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numtyp ijkparam_h = ts5_ijkparam.y;
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z += zeta(ijkparam_powermint, ijkparam_lam3, ijkparam_bigr, ijkparam_bigd,
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ijkparam_h, ijkparam_c1, ijkparam_c2, ijkparam_c3, ijkparam_c4,
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ijkparam_c5, rsq1, rsq2, delr1, delr2);
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}
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//int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;
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//int idx = jj*n_stride + i*t_per_atom + offset_j;
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//idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
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int idx = nbor_j;
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if (dev_packed==dev_nbor) idx -= n_stride;
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// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
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// i, nbor_j, offset_j, idx);
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acc_zeta(z, tid, t_per_atom, offset_k);
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numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
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numtyp ijparam_lam2 = ts1_ijparam.y;
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numtyp4 ts2_ijparam = ts2[ijparam]; //fetch4(ts2_ijparam,ijparam,ts2_tex);
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numtyp ijparam_bigb = ts2_ijparam.y;
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numtyp ijparam_bigr = ts2_ijparam.z;
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numtyp ijparam_bigd = ts2_ijparam.w;
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numtyp4 ts3_ijparam = ts3[ijparam]; //fetch4(ts3_ijparam,ijparam,ts3_tex);
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numtyp ijparam_beta = ts3_ijparam.x;
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numtyp ijparam_powern = ts3_ijparam.y;
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numtyp ijparam_powern_del = ts3_ijparam.z;
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numtyp ijparam_ca1 = ts3_ijparam.w;
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numtyp ijparam_ca4 = ucl_recip(ts3_ijparam.w);
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if (offset_k == 0) {
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numtyp fpfeng[4];
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force_zeta(ijparam_bigb, ijparam_bigr, ijparam_bigd, ijparam_lam2,
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ijparam_beta, ijparam_powern, ijparam_powern_del, ijparam_ca1,
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ijparam_ca4, rsq1, z, eflag, fpfeng);
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acctyp4 zij;
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zij.x = fpfeng[0];
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zij.y = fpfeng[1];
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zij.z = fpfeng[2];
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zij.w = z;
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zetaij[idx] = zij;
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}
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} // for nbor
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} // if ii
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}
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__kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict ts1_in,
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const __global numtyp4 *restrict ts2_in,
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const __global numtyp *restrict cutsq,
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const __global int *restrict map,
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const __global int *restrict elem2param,
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const int nelements, const int nparams,
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const __global int * dev_nbor,
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const __global int * dev_packed,
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const __global int * dev_short_nbor,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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const int eflag, const int vflag,
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const int inum, const int nbor_pitch,
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const int t_per_atom) {
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__local int n_stride;
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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__local numtyp4 ts1[SHARED_SIZE];
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__local numtyp4 ts2[SHARED_SIZE];
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if (tid<nparams) {
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ts1[tid]=ts1_in[tid];
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ts2[tid]=ts2_in[tid];
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}
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acctyp energy=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp virial[6];
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for (int i=0; i<6; i++)
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virial[i]=(acctyp)0;
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__syncthreads();
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if (ii<inum) {
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int nbor, nbor_end, i, numj;
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const __global int* nbor_mem=dev_packed;
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|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
n_stride,nbor_end,nbor);
|
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
|
int itype=ix.w;
|
|
itype=map[itype];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor];
|
|
nbor += n_stride;
|
|
nbor_end = nbor+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int j=nbor_mem[nbor];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int jtype=jx.w;
|
|
jtype=map[jtype];
|
|
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
|
|
|
|
// Compute r12
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
numtyp dely = ix.y-jx.y;
|
|
numtyp delz = ix.z-jx.z;
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
// rsq<cutsq[ijparam]
|
|
numtyp feng[2];
|
|
numtyp ijparam_lam1 = ts1[ijparam].x;
|
|
numtyp4 ts2_ijparam = ts2[ijparam];
|
|
numtyp ijparam_biga = ts2_ijparam.x;
|
|
numtyp ijparam_bigr = ts2_ijparam.z;
|
|
numtyp ijparam_bigd = ts2_ijparam.w;
|
|
|
|
repulsive(ijparam_bigr, ijparam_bigd, ijparam_lam1, ijparam_biga,
|
|
rsq, eflag, feng);
|
|
|
|
numtyp force = feng[0];
|
|
f.x+=delx*force;
|
|
f.y+=dely*force;
|
|
f.z+=delz*force;
|
|
|
|
if (eflag>0)
|
|
energy+=feng[1];
|
|
if (vflag>0) {
|
|
virial[0] += delx*delx*force;
|
|
virial[1] += dely*dely*force;
|
|
virial[2] += delz*delz*force;
|
|
virial[3] += delx*dely*force;
|
|
virial[4] += delx*delz*force;
|
|
virial[5] += dely*delz*force;
|
|
}
|
|
} // for nbor
|
|
|
|
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
ans,engv);
|
|
} // if ii
|
|
|
|
}
|
|
|
|
__kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict ts1_in,
|
|
const __global numtyp4 *restrict ts2_in,
|
|
const __global numtyp4 *restrict ts4_in,
|
|
const __global numtyp4 *restrict ts5_in,
|
|
const __global numtyp *restrict cutsq,
|
|
const __global int *restrict map,
|
|
const __global int *restrict elem2param,
|
|
const int nelements, const int nparams,
|
|
const __global acctyp4 *restrict zetaij,
|
|
const __global int * dev_nbor,
|
|
const __global int * dev_packed,
|
|
const __global int * dev_short_nbor,
|
|
__global acctyp4 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
const int eflag, const int vflag,
|
|
const int inum, const int nbor_pitch,
|
|
const int t_per_atom, const int evatom) {
|
|
__local int tpa_sq, n_stride;
|
|
tpa_sq=fast_mul(t_per_atom,t_per_atom);
|
|
numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
|
|
|
|
int tid, ii, offset;
|
|
atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1
|
|
|
|
__local numtyp4 ts1[SHARED_SIZE];
|
|
__local numtyp4 ts2[SHARED_SIZE];
|
|
__local numtyp4 ts4[SHARED_SIZE];
|
|
__local numtyp4 ts5[SHARED_SIZE];
|
|
if (tid<nparams) {
|
|
ts1[tid]=ts1_in[tid];
|
|
ts2[tid]=ts2_in[tid];
|
|
ts4[tid]=ts4_in[tid];
|
|
ts5[tid]=ts5_in[tid];
|
|
}
|
|
|
|
acctyp energy=(acctyp)0;
|
|
acctyp4 f;
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
acctyp virial[6];
|
|
for (int i=0; i<6; i++)
|
|
virial[i]=(acctyp)0;
|
|
numtyp tpainv = ucl_recip((numtyp)t_per_atom);
|
|
|
|
__syncthreads();
|
|
|
|
if (ii<inum) {
|
|
int i, numj, nbor_j, nbor_end;
|
|
const __global int* nbor_mem=dev_packed;
|
|
int offset_j=offset/t_per_atom;
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
|
|
n_stride,nbor_end,nbor_j);
|
|
int offset_k=tid & (t_per_atom-1);
|
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
|
int itype=ix.w;
|
|
itype=map[itype];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor_j];
|
|
nbor_j += n_stride;
|
|
nbor_end = nbor_j+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
int nborj_start = nbor_j;
|
|
|
|
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
|
|
|
|
int j=nbor_mem[nbor_j];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int jtype=jx.w;
|
|
jtype=map[jtype];
|
|
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
|
|
|
|
// Compute r12
|
|
numtyp delr1[3];
|
|
delr1[0] = jx.x-ix.x;
|
|
delr1[1] = jx.y-ix.y;
|
|
delr1[2] = jx.z-ix.z;
|
|
numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
|
|
|
|
numtyp r1 = ucl_sqrt(rsq1);
|
|
numtyp r1inv = ucl_rsqrt(rsq1);
|
|
|
|
// look up for zeta_ij
|
|
|
|
//int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride;
|
|
//int idx = jj*n_stride + i*t_per_atom + offset_j;
|
|
//idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
|
|
int idx = nbor_j;
|
|
if (dev_packed==dev_nbor) idx -= n_stride;
|
|
// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
|
|
// i, nbor_j, offset_j, idx);
|
|
acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
|
|
numtyp force = zeta_ij.x*tpainv;
|
|
numtyp prefactor = zeta_ij.y;
|
|
f.x += delr1[0]*force;
|
|
f.y += delr1[1]*force;
|
|
f.z += delr1[2]*force;
|
|
|
|
if (eflag>0) {
|
|
energy+=zeta_ij.z*tpainv;
|
|
}
|
|
if (vflag>0) {
|
|
numtyp mforce = -force;
|
|
virial[0] += delr1[0]*delr1[0]*mforce;
|
|
virial[1] += delr1[1]*delr1[1]*mforce;
|
|
virial[2] += delr1[2]*delr1[2]*mforce;
|
|
virial[3] += delr1[0]*delr1[1]*mforce;
|
|
virial[4] += delr1[0]*delr1[2]*mforce;
|
|
virial[5] += delr1[1]*delr1[2]*mforce;
|
|
}
|
|
|
|
int nbor_k = nborj_start-offset_j+offset_k;
|
|
int k_end = nbor_end;
|
|
if (dev_packed==dev_nbor) {
|
|
int numk = dev_short_nbor[nbor_k-n_stride];
|
|
k_end = nbor_k+fast_mul(numk,n_stride);
|
|
}
|
|
|
|
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
|
|
int k=nbor_mem[nbor_k];
|
|
k &= NEIGHMASK;
|
|
|
|
if (j == k) continue;
|
|
|
|
numtyp4 kx; fetch4(kx,k,pos_tex);
|
|
int ktype=kx.w;
|
|
ktype=map[ktype];
|
|
int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
|
|
|
|
numtyp delr2[3];
|
|
delr2[0] = kx.x-ix.x;
|
|
delr2[1] = kx.y-ix.y;
|
|
delr2[2] = kx.z-ix.z;
|
|
numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
|
|
|
|
if (rsq2 > cutsq[ijkparam]) continue;
|
|
numtyp r2 = ucl_sqrt(rsq2);
|
|
numtyp r2inv = ucl_rsqrt(rsq2);
|
|
|
|
numtyp fi[3], fj[3], fk[3];
|
|
numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
|
|
lam3 = ts1_ijkparam.z;
|
|
powermint = ts1_ijkparam.w;
|
|
numtyp4 ts2_ijkparam = ts2[ijkparam]; //fetch4(ts2_ijkparam,ijkparam,ts2_tex);
|
|
bigr = ts2_ijkparam.z;
|
|
bigd = ts2_ijkparam.w;
|
|
numtyp4 ts4_ijkparam = ts4[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex);
|
|
c1 = ts4_ijkparam.x;
|
|
c2 = ts4_ijkparam.y;
|
|
c3 = ts4_ijkparam.z;
|
|
c4 = ts4_ijkparam.w;
|
|
numtyp4 ts5_ijkparam = ts5[ijkparam]; //fetch4(ts5_ijkparam,ijkparam,ts5_tex);
|
|
c5 = ts5_ijkparam.x;
|
|
h = ts5_ijkparam.y;
|
|
if (vflag>0)
|
|
attractive(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
|
|
prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
|
|
else
|
|
attractive_fi(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
|
|
prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi);
|
|
f.x += fi[0];
|
|
f.y += fi[1];
|
|
f.z += fi[2];
|
|
|
|
if (vflag>0) {
|
|
acctyp v[6];
|
|
numtyp pre = (numtyp)2.0;
|
|
if (evatom==1) pre = TWOTHIRD;
|
|
v[0] = pre*(delr1[0]*fj[0] + delr2[0]*fk[0]);
|
|
v[1] = pre*(delr1[1]*fj[1] + delr2[1]*fk[1]);
|
|
v[2] = pre*(delr1[2]*fj[2] + delr2[2]*fk[2]);
|
|
v[3] = pre*(delr1[0]*fj[1] + delr2[0]*fk[1]);
|
|
v[4] = pre*(delr1[0]*fj[2] + delr2[0]*fk[2]);
|
|
v[5] = pre*(delr1[1]*fj[2] + delr2[1]*fk[2]);
|
|
|
|
virial[0] += v[0]; virial[1] += v[1]; virial[2] += v[2];
|
|
virial[3] += v[3]; virial[4] += v[4]; virial[5] += v[5];
|
|
}
|
|
} // nbor_k
|
|
} // for nbor_j
|
|
|
|
store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,
|
|
offset,eflag,vflag,ans,engv);
|
|
} // if ii
|
|
}
|
|
|
|
__kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict ts1_in,
|
|
const __global numtyp4 *restrict ts2_in,
|
|
const __global numtyp4 *restrict ts4_in,
|
|
const __global numtyp4 *restrict ts5_in,
|
|
const __global numtyp *restrict cutsq,
|
|
const __global int *restrict map,
|
|
const __global int *restrict elem2param,
|
|
const int nelements, const int nparams,
|
|
const __global acctyp4 *restrict zetaij,
|
|
const __global int * dev_nbor,
|
|
const __global int * dev_packed,
|
|
const __global int * dev_ilist,
|
|
const __global int * dev_short_nbor,
|
|
__global acctyp4 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
const int eflag, const int vflag,
|
|
const int inum, const int nbor_pitch,
|
|
const int t_per_atom, const int gpu_nbor) {
|
|
__local int tpa_sq, n_stride;
|
|
tpa_sq=fast_mul(t_per_atom,t_per_atom);
|
|
numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
|
|
|
|
int tid, ii, offset;
|
|
atom_info(tpa_sq,ii,tid,offset);
|
|
|
|
__local numtyp4 ts1[SHARED_SIZE];
|
|
__local numtyp4 ts2[SHARED_SIZE];
|
|
__local numtyp4 ts4[SHARED_SIZE];
|
|
__local numtyp4 ts5[SHARED_SIZE];
|
|
if (tid<nparams) {
|
|
ts1[tid]=ts1_in[tid];
|
|
ts2[tid]=ts2_in[tid];
|
|
ts4[tid]=ts4_in[tid];
|
|
ts5[tid]=ts5_in[tid];
|
|
}
|
|
|
|
acctyp energy=(acctyp)0;
|
|
acctyp4 f;
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
acctyp virial[6];
|
|
for (int i=0; i<6; i++)
|
|
virial[i]=(acctyp)0;
|
|
|
|
__local int red_acc[2*BLOCK_PAIR];
|
|
|
|
__syncthreads();
|
|
|
|
if (ii<inum) {
|
|
int i, numj, nbor_j, nbor_end, k_end;
|
|
const __global int* nbor_mem=dev_packed;
|
|
int offset_j=offset/t_per_atom;
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
|
|
n_stride,nbor_end,nbor_j);
|
|
int offset_k=tid & (t_per_atom-1);
|
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
|
int itype=ix.w;
|
|
itype=map[itype];
|
|
|
|
numtyp tpainv = ucl_recip((numtyp)t_per_atom);
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor_j];
|
|
nbor_j += n_stride;
|
|
nbor_end = nbor_j+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
|
|
|
|
int j=nbor_mem[nbor_j];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int jtype=jx.w;
|
|
jtype=map[jtype];
|
|
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
|
|
|
|
// Compute r12
|
|
numtyp delr1[3];
|
|
delr1[0] = jx.x-ix.x;
|
|
delr1[1] = jx.y-ix.y;
|
|
delr1[2] = jx.z-ix.z;
|
|
numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
|
|
|
|
numtyp mdelr1[3];
|
|
mdelr1[0] = -delr1[0];
|
|
mdelr1[1] = -delr1[1];
|
|
mdelr1[2] = -delr1[2];
|
|
|
|
int nbor_k,numk;
|
|
if (dev_nbor==dev_packed) {
|
|
if (gpu_nbor) nbor_k=j+nbor_pitch;
|
|
else nbor_k=dev_ilist[j]+nbor_pitch;
|
|
numk=dev_nbor[nbor_k];
|
|
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
|
|
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
|
|
nbor_k+=offset_k;
|
|
} else {
|
|
nbor_k=dev_ilist[j]+nbor_pitch;
|
|
numk=dev_nbor[nbor_k];
|
|
nbor_k+=nbor_pitch;
|
|
nbor_k=dev_nbor[nbor_k];
|
|
k_end=nbor_k+numk;
|
|
nbor_k+=offset_k;
|
|
}
|
|
|
|
// recalculate numk and k_end for the use of short neighbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numk = dev_short_nbor[nbor_k];
|
|
nbor_k += n_stride;
|
|
k_end = nbor_k+fast_mul(numk,n_stride);
|
|
}
|
|
int nbork_start = nbor_k;
|
|
|
|
// look up for zeta_ji: find i in the j's neighbor list
|
|
int m = tid / t_per_atom;
|
|
int ijnum = -1;
|
|
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
|
|
int k=nbor_mem[nbor_k];
|
|
k &= NEIGHMASK;
|
|
if (k == i) {
|
|
ijnum = nbor_k;
|
|
red_acc[2*m+0] = ijnum;
|
|
red_acc[2*m+1] = offset_k;
|
|
break;
|
|
}
|
|
}
|
|
|
|
numtyp r1 = ucl_sqrt(rsq1);
|
|
numtyp r1inv = ucl_rsqrt(rsq1);
|
|
int offset_kf;
|
|
if (ijnum >= 0) {
|
|
offset_kf = offset_k;
|
|
} else {
|
|
ijnum = red_acc[2*m+0];
|
|
offset_kf = red_acc[2*m+1];
|
|
}
|
|
|
|
//int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride;
|
|
//int idx = iix*n_stride + j*t_per_atom + offset_kf;
|
|
//idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
|
|
int idx = ijnum;
|
|
if (dev_packed==dev_nbor) idx -= n_stride;
|
|
// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
|
|
// j, ijnum, offset_kf, idx);
|
|
acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
|
|
numtyp force = zeta_ji.x*tpainv;
|
|
numtyp prefactor_ji = zeta_ji.y;
|
|
f.x += delr1[0]*force;
|
|
f.y += delr1[1]*force;
|
|
f.z += delr1[2]*force;
|
|
|
|
if (eflag>0) {
|
|
energy+=zeta_ji.z*tpainv;
|
|
}
|
|
if (vflag>0) {
|
|
numtyp mforce = -force;
|
|
virial[0] += mdelr1[0]*mdelr1[0]*mforce;
|
|
virial[1] += mdelr1[1]*mdelr1[1]*mforce;
|
|
virial[2] += mdelr1[2]*mdelr1[2]*mforce;
|
|
virial[3] += mdelr1[0]*mdelr1[1]*mforce;
|
|
virial[4] += mdelr1[0]*mdelr1[2]*mforce;
|
|
virial[5] += mdelr1[1]*mdelr1[2]*mforce;
|
|
}
|
|
|
|
// attractive forces
|
|
for (nbor_k = nbork_start ; nbor_k<k_end; nbor_k+=n_stride) {
|
|
int k=nbor_mem[nbor_k];
|
|
k &= NEIGHMASK;
|
|
|
|
if (k == i) continue;
|
|
|
|
numtyp4 kx; fetch4(kx,k,pos_tex);
|
|
int ktype=kx.w;
|
|
ktype=map[ktype];
|
|
int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype];
|
|
|
|
numtyp delr2[3];
|
|
delr2[0] = kx.x-jx.x;
|
|
delr2[1] = kx.y-jx.y;
|
|
delr2[2] = kx.z-jx.z;
|
|
numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
|
|
|
|
if (rsq2 > cutsq[jikparam]) continue;
|
|
numtyp r2 = ucl_sqrt(rsq2);
|
|
numtyp r2inv = ucl_rsqrt(rsq2);
|
|
numtyp4 ts1_param, ts2_param, ts4_param, ts5_param;
|
|
numtyp fi[3];
|
|
|
|
ts1_param = ts1[jikparam]; //fetch4(ts1_jikparam,jikparam,ts1_tex);
|
|
lam3 = ts1_param.z;
|
|
powermint = ts1_param.w;
|
|
ts2_param = ts2[jikparam]; //fetch4(ts2_jikparam,jikparam,ts2_tex);
|
|
bigr = ts2_param.z;
|
|
bigd = ts2_param.w;
|
|
ts4_param = ts4[jikparam]; //fetch4(ts4_jikparam,jikparam,ts4_tex);
|
|
c1 = ts4_param.x;
|
|
c2 = ts4_param.y;
|
|
c3 = ts4_param.z;
|
|
c4 = ts4_param.w;
|
|
ts5_param = ts5[jikparam]; //fetch4(ts5_jikparam,jikparam,ts5_tex);
|
|
c5 = ts5_param.x;
|
|
h = ts5_param.y;
|
|
attractive_fj(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
|
|
prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi);
|
|
f.x += fi[0];
|
|
f.y += fi[1];
|
|
f.z += fi[2];
|
|
|
|
//int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride;
|
|
//int idx = kk*n_stride + j*t_per_atom + offset_k;
|
|
//idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
|
|
int idx = nbor_k;
|
|
if (dev_packed==dev_nbor) idx -= n_stride;
|
|
// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
|
|
// j, nbor_k, offset_k, idx);
|
|
acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
|
|
numtyp prefactor_jk = zeta_jk.y;
|
|
int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
|
|
ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
|
|
lam3 = ts1_param.z;
|
|
powermint = ts1_param.w;
|
|
ts2_param = ts2[jkiparam]; //fetch4(ts2_jkiparam,jkiparam,ts2_tex);
|
|
bigr = ts2_param.z;
|
|
bigd = ts2_param.w;
|
|
ts4_param = ts4[jkiparam]; //fetch4(ts4_jkiparam,jkiparam,ts4_tex);
|
|
c1 = ts4_param.x;
|
|
c2 = ts4_param.y;
|
|
c3 = ts4_param.z;
|
|
c4 = ts4_param.w;
|
|
ts5_param = ts5[jkiparam]; //fetch4(ts5_ikiparam,jkiparam,ts5_tex);
|
|
c5 = ts5_param.x;
|
|
h = ts5_param.y;
|
|
attractive_fk(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
|
|
prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi);
|
|
f.x += fi[0];
|
|
f.y += fi[1];
|
|
f.z += fi[2];
|
|
} // for nbor_k
|
|
} // for nbor_j
|
|
|
|
#ifdef THREE_CONCURRENT
|
|
store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
|
|
eflag,vflag,ans,engv);
|
|
#else
|
|
store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
|
|
eflag,vflag,ans,engv);
|
|
#endif
|
|
} // if ii
|
|
}
|
|
|
|
__kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict ts1_in,
|
|
const __global numtyp4 *restrict ts2_in,
|
|
const __global numtyp4 *restrict ts4_in,
|
|
const __global numtyp4 *restrict ts5_in,
|
|
const __global numtyp *restrict cutsq,
|
|
const __global int *restrict map,
|
|
const __global int *restrict elem2param,
|
|
const int nelements, const int nparams,
|
|
const __global acctyp4 *restrict zetaij,
|
|
const __global int * dev_nbor,
|
|
const __global int * dev_packed,
|
|
const __global int * dev_ilist,
|
|
const __global int * dev_short_nbor,
|
|
__global acctyp4 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
const int eflag, const int vflag,
|
|
const int inum, const int nbor_pitch,
|
|
const int t_per_atom, const int gpu_nbor) {
|
|
__local int tpa_sq, n_stride;
|
|
tpa_sq=fast_mul(t_per_atom,t_per_atom);
|
|
numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
|
|
|
|
int tid, ii, offset;
|
|
atom_info(tpa_sq,ii,tid,offset);
|
|
|
|
__local numtyp4 ts1[SHARED_SIZE];
|
|
__local numtyp4 ts2[SHARED_SIZE];
|
|
__local numtyp4 ts4[SHARED_SIZE];
|
|
__local numtyp4 ts5[SHARED_SIZE];
|
|
if (tid<nparams) {
|
|
ts1[tid]=ts1_in[tid];
|
|
ts2[tid]=ts2_in[tid];
|
|
ts4[tid]=ts4_in[tid];
|
|
ts5[tid]=ts5_in[tid];
|
|
}
|
|
|
|
acctyp energy=(acctyp)0;
|
|
acctyp4 f;
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
acctyp virial[6];
|
|
for (int i=0; i<6; i++)
|
|
virial[i]=(acctyp)0;
|
|
|
|
__local int red_acc[2*BLOCK_PAIR];
|
|
|
|
__syncthreads();
|
|
|
|
if (ii<inum) {
|
|
int i, numj, nbor_j, nbor_end, k_end;
|
|
const __global int* nbor_mem = dev_packed;
|
|
int offset_j=offset/t_per_atom;
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
|
|
n_stride,nbor_end,nbor_j);
|
|
int offset_k=tid & (t_per_atom-1);
|
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
|
int itype=ix.w;
|
|
itype=map[itype];
|
|
|
|
numtyp tpainv = ucl_recip((numtyp)t_per_atom);
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor_j];
|
|
nbor_j += n_stride;
|
|
nbor_end = nbor_j+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
|
|
|
|
int j=nbor_mem[nbor_j];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int jtype=jx.w;
|
|
jtype=map[jtype];
|
|
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
|
|
|
|
// Compute r12
|
|
numtyp delr1[3];
|
|
delr1[0] = jx.x-ix.x;
|
|
delr1[1] = jx.y-ix.y;
|
|
delr1[2] = jx.z-ix.z;
|
|
numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
|
|
|
|
numtyp mdelr1[3];
|
|
mdelr1[0] = -delr1[0];
|
|
mdelr1[1] = -delr1[1];
|
|
mdelr1[2] = -delr1[2];
|
|
|
|
int nbor_k,numk;
|
|
if (dev_nbor==dev_packed) {
|
|
if (gpu_nbor) nbor_k=j+nbor_pitch;
|
|
else nbor_k=dev_ilist[j]+nbor_pitch;
|
|
numk=dev_nbor[nbor_k];
|
|
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
|
|
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
|
|
nbor_k+=offset_k;
|
|
} else {
|
|
nbor_k=dev_ilist[j]+nbor_pitch;
|
|
numk=dev_nbor[nbor_k];
|
|
nbor_k+=nbor_pitch;
|
|
nbor_k=dev_nbor[nbor_k];
|
|
k_end=nbor_k+numk;
|
|
nbor_k+=offset_k;
|
|
}
|
|
|
|
// recalculate numk and k_end for the use of short neighbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numk = dev_short_nbor[nbor_k];
|
|
nbor_k += n_stride;
|
|
k_end = nbor_k+fast_mul(numk,n_stride);
|
|
}
|
|
int nbork_start = nbor_k;
|
|
|
|
// look up for zeta_ji
|
|
int m = tid / t_per_atom;
|
|
int ijnum = -1;
|
|
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
|
|
int k=nbor_mem[nbor_k];
|
|
k &= NEIGHMASK;
|
|
if (k == i) {
|
|
ijnum = nbor_k;
|
|
red_acc[2*m+0] = ijnum;
|
|
red_acc[2*m+1] = offset_k;
|
|
break;
|
|
}
|
|
}
|
|
|
|
numtyp r1 = ucl_sqrt(rsq1);
|
|
numtyp r1inv = ucl_rsqrt(rsq1);
|
|
int offset_kf;
|
|
if (ijnum >= 0) {
|
|
offset_kf = offset_k;
|
|
} else {
|
|
ijnum = red_acc[2*m+0];
|
|
offset_kf = red_acc[2*m+1];
|
|
}
|
|
|
|
//int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride;
|
|
//int idx = iix*n_stride + j*t_per_atom + offset_kf;
|
|
//idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
|
|
int idx = ijnum;
|
|
if (dev_packed==dev_nbor) idx -= n_stride;
|
|
// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
|
|
// j, ijnum, offset_kf, idx);
|
|
acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
|
|
numtyp force = zeta_ji.x*tpainv;
|
|
numtyp prefactor_ji = zeta_ji.y;
|
|
f.x += delr1[0]*force;
|
|
f.y += delr1[1]*force;
|
|
f.z += delr1[2]*force;
|
|
|
|
if (eflag>0) {
|
|
energy+=zeta_ji.z*tpainv;
|
|
}
|
|
if (vflag>0) {
|
|
numtyp mforce = -force;
|
|
virial[0] += mdelr1[0]*mdelr1[0]*mforce;
|
|
virial[1] += mdelr1[1]*mdelr1[1]*mforce;
|
|
virial[2] += mdelr1[2]*mdelr1[2]*mforce;
|
|
virial[3] += mdelr1[0]*mdelr1[1]*mforce;
|
|
virial[4] += mdelr1[0]*mdelr1[2]*mforce;
|
|
virial[5] += mdelr1[1]*mdelr1[2]*mforce;
|
|
}
|
|
|
|
// attractive forces
|
|
for (nbor_k = nbork_start; nbor_k<k_end; nbor_k+=n_stride) {
|
|
int k=nbor_mem[nbor_k];
|
|
k &= NEIGHMASK;
|
|
|
|
if (k == i) continue;
|
|
|
|
numtyp4 kx; fetch4(kx,k,pos_tex);
|
|
int ktype=kx.w;
|
|
ktype=map[ktype];
|
|
int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype];
|
|
|
|
numtyp delr2[3];
|
|
delr2[0] = kx.x-jx.x;
|
|
delr2[1] = kx.y-jx.y;
|
|
delr2[2] = kx.z-jx.z;
|
|
numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
|
|
|
|
if (rsq2 > cutsq[jikparam]) continue;
|
|
numtyp r2 = ucl_sqrt(rsq2);
|
|
numtyp r2inv = ucl_rsqrt(rsq2);
|
|
|
|
numtyp fi[3], fj[3], fk[3];
|
|
numtyp4 ts1_param, ts2_param, ts4_param, ts5_param;
|
|
ts1_param = ts1[jikparam]; //fetch4(ts1_jikparam,jikparam,ts1_tex);
|
|
lam3 = ts1_param.z;
|
|
powermint = ts1_param.w;
|
|
ts2_param = ts2[jikparam]; //fetch4(ts2_jikparam,jikparam,ts2_tex);
|
|
bigr = ts2_param.z;
|
|
bigd = ts2_param.w;
|
|
ts4_param = ts4[jikparam]; //fetch4(ts4_jikparam,jikparam,ts4_tex);
|
|
c1 = ts4_param.x;
|
|
c2 = ts4_param.y;
|
|
c3 = ts4_param.z;
|
|
c4 = ts4_param.w;
|
|
ts5_param = ts5[jikparam]; //fetch4(ts5_jijparam,jikparam,ts5_tex);
|
|
c5 = ts5_param.x;
|
|
h = ts5_param.y;
|
|
attractive(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
|
|
prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi, fj, fk);
|
|
f.x += fj[0];
|
|
f.y += fj[1];
|
|
f.z += fj[2];
|
|
|
|
virial[0] += TWOTHIRD*(mdelr1[0]*fj[0] + delr2[0]*fk[0]);
|
|
virial[1] += TWOTHIRD*(mdelr1[1]*fj[1] + delr2[1]*fk[1]);
|
|
virial[2] += TWOTHIRD*(mdelr1[2]*fj[2] + delr2[2]*fk[2]);
|
|
virial[3] += TWOTHIRD*(mdelr1[0]*fj[1] + delr2[0]*fk[1]);
|
|
virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
|
|
virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
|
|
|
|
//int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride;
|
|
//int idx = kk*n_stride + j*t_per_atom + offset_k;
|
|
//idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
|
|
int idx = nbor_k;
|
|
if (dev_packed==dev_nbor) idx -= n_stride;
|
|
// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
|
|
// j, nbor_k, offset_k, idx);
|
|
acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
|
|
numtyp prefactor_jk = zeta_jk.y;
|
|
|
|
int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
|
|
ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
|
|
lam3 = ts1_param.z;
|
|
powermint = ts1_param.w;
|
|
ts2_param = ts2[jkiparam]; //fetch4(ts2_jkiparam,jkiparam,ts2_tex);
|
|
bigr = ts2_param.z;
|
|
bigd = ts2_param.w;
|
|
ts4_param = ts4[jkiparam]; //fetch4(ts4_jkiparam,jkiparam,ts4_tex);
|
|
c1 = ts4_param.x;
|
|
c2 = ts4_param.y;
|
|
c3 = ts4_param.z;
|
|
c4 = ts4_param.w;
|
|
ts5_param = ts5[jkiparam]; //fetch4(ts5_ikiparam,jkiparam,ts5_tex);
|
|
c5 = ts5_param.x;
|
|
h = ts5_param.y;
|
|
attractive(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
|
|
prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi, fj, fk);
|
|
f.x += fk[0];
|
|
f.y += fk[1];
|
|
f.z += fk[2];
|
|
|
|
virial[0] += TWOTHIRD*(delr2[0]*fj[0] + mdelr1[0]*fk[0]);
|
|
virial[1] += TWOTHIRD*(delr2[1]*fj[1] + mdelr1[1]*fk[1]);
|
|
virial[2] += TWOTHIRD*(delr2[2]*fj[2] + mdelr1[2]*fk[2]);
|
|
virial[3] += TWOTHIRD*(delr2[0]*fj[1] + mdelr1[0]*fk[1]);
|
|
virial[4] += TWOTHIRD*(delr2[0]*fj[2] + mdelr1[0]*fk[2]);
|
|
virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]);
|
|
}
|
|
} // for nbor
|
|
|
|
#ifdef THREE_CONCURRENT
|
|
store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
|
|
eflag,vflag,ans,engv);
|
|
#else
|
|
store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
|
|
eflag,vflag,ans,engv);
|
|
#endif
|
|
} // if ii
|
|
}
|
|
|