forked from lijiext/lammps
619 lines
26 KiB
Plaintext
619 lines
26 KiB
Plaintext
// **************************************************************************
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// dipole_lj_sf.cu
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// -------------------
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// Trung Dac Nguyen (ORNL)
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//
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// Device code for acceleration of the dipole/sf 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 : nguyentd@ornl.gov
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// ***************************************************************************/
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#ifdef NV_KERNEL
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#include "lal_aux_fun1.h"
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#ifndef _DOUBLE_DOUBLE
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texture<float4> pos_tex;
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texture<float> q_tex;
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texture<float4> mu_tex;
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#else
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texture<int4,1> pos_tex;
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texture<int2> q_tex;
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texture<int4,1> mu_tex;
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#endif
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#else
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#define pos_tex x_
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#define q_tex q_
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#define mu_tex mu_
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#endif
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#if (ARCH < 300)
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#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid, \
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t_per_atom, offset, eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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__local acctyp red_acc[8][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]=tor.x; \
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red_acc[4][tid]=tor.y; \
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red_acc[5][tid]=tor.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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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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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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tor.x=red_acc[3][tid]; \
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tor.y=red_acc[4][tid]; \
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tor.z=red_acc[5][tid]; \
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if (eflag>0 || 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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red_acc[6][tid]=energy; \
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red_acc[7][tid]=ecoul; \
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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<8; 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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energy=red_acc[6][tid]; \
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ecoul=red_acc[7][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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engv[ei]=e_coul*(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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ans[ii]=f; \
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ans[ii+inum]=tor; \
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}
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#else
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#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid, \
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t_per_atom, 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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tor.x += shfl_xor(tor.x, s, t_per_atom); \
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tor.y += shfl_xor(tor.y, s, t_per_atom); \
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tor.z += shfl_xor(tor.z, s, t_per_atom); \
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energy += shfl_xor(energy, s, t_per_atom); \
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e_coul += shfl_xor(e_coul, 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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engv[ei]=e_coul*(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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ans[ii]=f; \
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ans[ii+inum]=tor; \
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}
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#endif
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__kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict lj1,
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const __global numtyp4 *restrict lj3,
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const int lj_types,
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const __global numtyp *restrict sp_lj_in,
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const __global int *dev_nbor,
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const __global int *dev_packed,
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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, const int inum,
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const int nbor_pitch,
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const __global numtyp *restrict q_ ,
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const __global numtyp4 *restrict mu_,
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const __global numtyp *restrict cutsq,
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const numtyp qqrd2e, const int t_per_atom) {
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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 numtyp sp_lj[8];
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sp_lj[0]=sp_lj_in[0];
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sp_lj[1]=sp_lj_in[1];
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sp_lj[2]=sp_lj_in[2];
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sp_lj[3]=sp_lj_in[3];
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sp_lj[4]=sp_lj_in[4];
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sp_lj[5]=sp_lj_in[5];
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sp_lj[6]=sp_lj_in[6];
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sp_lj[7]=sp_lj_in[7];
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acctyp energy=(acctyp)0;
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acctyp e_coul=(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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acctyp4 tor;
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tor.x=(acctyp)0;
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tor.y=(acctyp)0;
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tor.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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if (ii<inum) {
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int nbor, nbor_end;
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int i, numj;
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__local int n_stride;
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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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numtyp qtmp; fetch(qtmp,i,q_tex);
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numtyp4 mui; fetch4(mui,i,mu_tex); //mu_[i];
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int itype=ix.w;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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numtyp factor_lj, factor_coul;
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factor_lj = sp_lj[sbmask(j)];
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factor_coul = sp_lj[sbmask(j)+4];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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numtyp qj; fetch(qj,j,q_tex);
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numtyp4 muj; fetch4(muj,j,mu_tex); //mu_[j];
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int jtype=jx.w;
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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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int mtype=itype*lj_types+jtype;
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if (rsq<cutsq[mtype]) {
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numtyp r2inv=ucl_recip(rsq);
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numtyp force_lj, r6inv;
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numtyp rinv, r3inv, r5inv;
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numtyp pre1, pre2, pre4;
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numtyp pdotp, pidotr, pjdotr;
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numtyp presf,afac,bfac,pqfac,qpfac,rcutlj2inv,rcutlj6inv,rcutcoul2inv;
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numtyp4 aforcecoul, bforcecoul;
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acctyp4 forcecoul, ticoul;
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acctyp4 force;
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forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
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ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
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if (rsq < lj1[mtype].z) {
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r6inv = r2inv*r2inv*r2inv;
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numtyp forceljcut = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y)*r2inv;
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rcutlj2inv = ucl_recip(lj1[mtype].z);
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rcutlj6inv = rcutlj2inv * rcutlj2inv * rcutlj2inv;
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numtyp forceljsf = rcutlj6inv*(lj1[mtype].x*rcutlj6inv-lj1[mtype].y)*rcutlj2inv;
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force_lj = factor_lj * (forceljcut - forceljsf);
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} else force_lj = (numtyp)0.0;
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if (rsq < lj1[mtype].w) {
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rinv = ucl_rsqrt(rsq);
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rcutcoul2inv = ucl_recip(lj1[mtype].w);
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// charge-charge
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if (qtmp != (numtyp)0.0 && qj != (numtyp)0.0) {
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r3inv = r2inv*rinv;
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pre1 = qtmp*qj*rinv*(r2inv-rcutcoul2inv);
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forcecoul.x += pre1*delx;
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forcecoul.y += pre1*dely;
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forcecoul.z += pre1*delz;
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}
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// dipole-dipole
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if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pdotp = mui.x*muj.x + mui.y*muj.y + mui.z*muj.z;
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pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
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pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
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afac = (numtyp)1.0 - rsq*rsq * rcutcoul2inv*rcutcoul2inv;
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pre1 = afac * (pdotp - (numtyp)3.0*r2inv*pidotr*pjdotr);
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aforcecoul.x = pre1*delx;
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aforcecoul.y = pre1*dely;
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aforcecoul.z = pre1*delz;
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bfac = (numtyp)1.0-(numtyp)4.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv)+
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(numtyp)3.0*rsq*rsq*rcutcoul2inv*rcutcoul2inv;
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presf = (numtyp)2.0*r2inv*pidotr*pjdotr;
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bforcecoul.x = bfac * (pjdotr*mui.x+pidotr*muj.x-presf*delx);
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bforcecoul.y = bfac * (pjdotr*mui.y+pidotr*muj.y-presf*dely);
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bforcecoul.z = bfac * (pjdotr*mui.z+pidotr*muj.z-presf*delz);
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forcecoul.x += (numtyp)3.0*r5inv*(aforcecoul.x + bforcecoul.x);
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forcecoul.y += (numtyp)3.0*r5inv*(aforcecoul.y + bforcecoul.y);
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forcecoul.z += (numtyp)3.0*r5inv*(aforcecoul.z + bforcecoul.z);
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pre2 = (numtyp)3.0*bfac*r5inv*pjdotr;
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pre4 = -bfac*r3inv;
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numtyp crossx = pre4 * (mui.y*muj.z - mui.z*muj.y);
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numtyp crossy = pre4 * (mui.z*muj.x - mui.x*muj.z);
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numtyp crossz = pre4 * (mui.x*muj.y - mui.y*muj.x);
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ticoul.x += crossx + pre2 * (mui.y*delz - mui.z*dely);
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ticoul.y += crossy + pre2 * (mui.z*delx - mui.x*delz);
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ticoul.z += crossz + pre2 * (mui.x*dely - mui.y*delx);
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}
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// dipole-charge
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if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
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rcutcoul2inv=ucl_recip(lj1[mtype].w);
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pre1 = (numtyp)3.0*qj*r5inv * pidotr*((numtyp)1.0-rsq*rcutcoul2inv);
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pqfac = (numtyp)1.0 - (numtyp)3.0*rsq*rcutcoul2inv +
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(numtyp)2.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv);
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pre2 = qj*r3inv * pqfac;
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forcecoul.x += pre2*mui.x - pre1*delx;
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forcecoul.y += pre2*mui.y - pre1*dely;
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forcecoul.z += pre2*mui.z - pre1*delz;
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ticoul.x += pre2 * (mui.y*delz - mui.z*dely);
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ticoul.y += pre2 * (mui.z*delx - mui.x*delz);
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ticoul.z += pre2 * (mui.x*dely - mui.y*delx);
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}
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// charge-dipole
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if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
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rcutcoul2inv=ucl_recip(lj1[mtype].w);
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pre1 = (numtyp)3.0*qtmp*r5inv * pjdotr*((numtyp)1.0-rsq*rcutcoul2inv);
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qpfac = (numtyp)1.0 - (numtyp)3.0*rsq*rcutcoul2inv +
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(numtyp)2.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv);
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pre2 = qtmp*r3inv * qpfac;
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forcecoul.x += pre1*delx - pre2*muj.x;
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forcecoul.y += pre1*dely - pre2*muj.y;
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forcecoul.z += pre1*delz - pre2*muj.z;
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}
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} else {
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forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
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ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
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}
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numtyp fq = factor_coul*qqrd2e;
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force.x = fq*forcecoul.x + delx*force_lj;
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force.y = fq*forcecoul.y + dely*force_lj;
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force.z = fq*forcecoul.z + delz*force_lj;
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f.x+=force.x;
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f.y+=force.y;
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f.z+=force.z;
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tor.x+=fq*ticoul.x;
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tor.y+=fq*ticoul.y;
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tor.z+=fq*ticoul.z;
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if (eflag>0) {
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acctyp e = (acctyp)0.0;
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if (rsq < lj1[mtype].w) {
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numtyp fac = (numtyp)1.0-ucl_sqrt(rsq*rcutcoul2inv);
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e = qtmp*qj*rinv*fac*fac;
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if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0)
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e += bfac* (r3inv*pdotp - (numtyp)3.0*r5inv*pidotr*pjdotr);
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if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0)
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e += -qj*r3inv*pidotr * pqfac;
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if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0)
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e += qtmp*r3inv*pjdotr * qpfac;
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e *= fq;
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} else e = (acctyp)0.0;
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e_coul += e;
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if (rsq < lj1[mtype].z) {
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e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y) +
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rcutlj6inv*((numtyp)6.0*lj3[mtype].x*rcutlj6inv -
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(numtyp)3.0*lj3[mtype].y)*rsq*rcutlj2inv +
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rcutlj6inv*((numtyp)(-7.0)*lj3[mtype].x*rcutlj6inv +
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(numtyp)4.0*lj3[mtype].y);
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energy+=factor_lj*e;
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}
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}
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if (vflag>0) {
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virial[0] += delx*force.x;
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virial[1] += dely*force.y;
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virial[2] += delz*force.z;
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virial[3] += delx*force.y;
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virial[4] += delx*force.z;
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virial[5] += dely*force.z;
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}
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}
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} // for nbor
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store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
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vflag,ans,engv);
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} // if ii
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}
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__kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict lj1_in,
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const __global numtyp4 *restrict lj3_in,
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const __global numtyp *restrict sp_lj_in,
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const __global int *dev_nbor,
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const __global int *dev_packed,
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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 __global numtyp *restrict q_,
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const __global numtyp4 *restrict mu_,
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const __global numtyp *restrict _cutsq,
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const numtyp qqrd2e,
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const int t_per_atom) {
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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 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp sp_lj[8];
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if (tid<8)
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sp_lj[tid]=sp_lj_in[tid];
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if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
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lj1[tid]=lj1_in[tid];
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cutsq[tid]=_cutsq[tid];
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if (eflag>0)
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lj3[tid]=lj3_in[tid];
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}
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acctyp energy=(acctyp)0;
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acctyp e_coul=(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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acctyp4 tor;
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tor.x=(acctyp)0;
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tor.y=(acctyp)0;
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tor.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;
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int i, numj;
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__local int n_stride;
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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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numtyp qtmp; fetch(qtmp,i,q_tex);
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numtyp4 mui; fetch4(mui,i,mu_tex); //mu_[i];
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int iw=ix.w;
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int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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numtyp factor_lj, factor_coul;
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factor_lj = sp_lj[sbmask(j)];
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factor_coul = sp_lj[sbmask(j)+4];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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numtyp qj; fetch(qj,j,q_tex);
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numtyp4 muj; fetch4(muj,j,mu_tex); //mu_[j];
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int mtype=itype+jx.w;
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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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|
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if (rsq<cutsq[mtype]) {
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numtyp r2inv=ucl_recip(rsq);
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numtyp force_lj, r6inv;
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numtyp rinv, r3inv, r5inv;
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numtyp pre1, pre2, pre4;
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numtyp pdotp, pidotr, pjdotr;
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numtyp presf,afac,bfac,pqfac,qpfac,rcutlj2inv,rcutlj6inv,rcutcoul2inv;
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numtyp4 aforcecoul, bforcecoul;
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acctyp4 forcecoul, ticoul;
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acctyp4 force;
|
|
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forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
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ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
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if (rsq < lj1[mtype].z) {
|
|
r6inv = r2inv*r2inv*r2inv;
|
|
numtyp forceljcut = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y)*r2inv;
|
|
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rcutlj2inv = ucl_recip(lj1[mtype].z);
|
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rcutlj6inv = rcutlj2inv * rcutlj2inv * rcutlj2inv;
|
|
numtyp forceljsf = rcutlj6inv*(lj1[mtype].x*rcutlj6inv-lj1[mtype].y)*rcutlj2inv;
|
|
|
|
force_lj = factor_lj * (forceljcut - forceljsf);
|
|
} else force_lj = (numtyp)0.0;
|
|
|
|
if (rsq < lj1[mtype].w) {
|
|
rinv = ucl_rsqrt(rsq);
|
|
rcutcoul2inv = ucl_recip(lj1[mtype].w);
|
|
|
|
// charge-charge
|
|
if (qtmp != (numtyp)0.0 && qj != (numtyp)0.0) {
|
|
r3inv = r2inv*rinv;
|
|
pre1 = qtmp*qj*rinv*(r2inv-rcutcoul2inv);
|
|
|
|
forcecoul.x += pre1*delx;
|
|
forcecoul.y += pre1*dely;
|
|
forcecoul.z += pre1*delz;
|
|
}
|
|
|
|
// dipole-dipole
|
|
if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0) {
|
|
r3inv = r2inv*rinv;
|
|
r5inv = r3inv*r2inv;
|
|
|
|
pdotp = mui.x*muj.x + mui.y*muj.y + mui.z*muj.z;
|
|
pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
|
|
pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
|
|
|
|
afac = (numtyp)1.0 - rsq*rsq * rcutcoul2inv*rcutcoul2inv;
|
|
pre1 = afac * (pdotp - (numtyp)3.0*r2inv*pidotr*pjdotr);
|
|
aforcecoul.x = pre1*delx;
|
|
aforcecoul.y = pre1*dely;
|
|
aforcecoul.z = pre1*delz;
|
|
|
|
bfac = (numtyp)1.0-(numtyp)4.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv)+
|
|
(numtyp)3.0*rsq*rsq*rcutcoul2inv*rcutcoul2inv;
|
|
presf = (numtyp)2.0*r2inv*pidotr*pjdotr;
|
|
bforcecoul.x = bfac * (pjdotr*mui.x+pidotr*muj.x-presf*delx);
|
|
bforcecoul.y = bfac * (pjdotr*mui.y+pidotr*muj.y-presf*dely);
|
|
bforcecoul.z = bfac * (pjdotr*mui.z+pidotr*muj.z-presf*delz);
|
|
|
|
forcecoul.x += (numtyp)3.0*r5inv*(aforcecoul.x + bforcecoul.x);
|
|
forcecoul.y += (numtyp)3.0*r5inv*(aforcecoul.y + bforcecoul.y);
|
|
forcecoul.z += (numtyp)3.0*r5inv*(aforcecoul.z + bforcecoul.z);
|
|
|
|
pre2 = (numtyp)3.0*bfac*r5inv*pjdotr;
|
|
pre4 = -bfac*r3inv;
|
|
|
|
numtyp crossx = pre4 * (mui.y*muj.z - mui.z*muj.y);
|
|
numtyp crossy = pre4 * (mui.z*muj.x - mui.x*muj.z);
|
|
numtyp crossz = pre4 * (mui.x*muj.y - mui.y*muj.x);
|
|
|
|
ticoul.x += crossx + pre2 * (mui.y*delz - mui.z*dely);
|
|
ticoul.y += crossy + pre2 * (mui.z*delx - mui.x*delz);
|
|
ticoul.z += crossz + pre2 * (mui.x*dely - mui.y*delx);
|
|
}
|
|
|
|
// dipole-charge
|
|
if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0) {
|
|
r3inv = r2inv*rinv;
|
|
r5inv = r3inv*r2inv;
|
|
pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
|
|
pre1 = (numtyp)3.0*qj*r5inv * pidotr*((numtyp)1.0-rsq*rcutcoul2inv);
|
|
pqfac = (numtyp)1.0 - (numtyp)3.0*rsq*rcutcoul2inv +
|
|
(numtyp)2.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv);
|
|
pre2 = qj*r3inv * pqfac;
|
|
|
|
forcecoul.x += pre2*mui.x - pre1*delx;
|
|
forcecoul.y += pre2*mui.y - pre1*dely;
|
|
forcecoul.z += pre2*mui.z - pre1*delz;
|
|
ticoul.x += pre2 * (mui.y*delz - mui.z*dely);
|
|
ticoul.y += pre2 * (mui.z*delx - mui.x*delz);
|
|
ticoul.z += pre2 * (mui.x*dely - mui.y*delx);
|
|
}
|
|
|
|
// charge-dipole
|
|
if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0) {
|
|
r3inv = r2inv*rinv;
|
|
r5inv = r3inv*r2inv;
|
|
pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
|
|
|
|
pre1 = (numtyp)3.0*qtmp*r5inv * pjdotr*((numtyp)1.0-rsq*rcutcoul2inv);
|
|
qpfac = (numtyp)1.0 - (numtyp)3.0*rsq*rcutcoul2inv +
|
|
(numtyp)2.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv);
|
|
pre2 = qtmp*r3inv * qpfac;
|
|
|
|
forcecoul.x += pre1*delx - pre2*muj.x;
|
|
forcecoul.y += pre1*dely - pre2*muj.y;
|
|
forcecoul.z += pre1*delz - pre2*muj.z;
|
|
}
|
|
} else {
|
|
forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
|
|
ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
|
|
}
|
|
|
|
numtyp fq = factor_coul*qqrd2e;
|
|
force.x = fq*forcecoul.x + delx*force_lj;
|
|
force.y = fq*forcecoul.y + dely*force_lj;
|
|
force.z = fq*forcecoul.z + delz*force_lj;
|
|
f.x+=force.x;
|
|
f.y+=force.y;
|
|
f.z+=force.z;
|
|
tor.x+=fq*ticoul.x;
|
|
tor.y+=fq*ticoul.y;
|
|
tor.z+=fq*ticoul.z;
|
|
|
|
if (eflag>0) {
|
|
acctyp e = (acctyp)0.0;
|
|
if (rsq < lj1[mtype].w) {
|
|
numtyp fac = (numtyp)1.0-ucl_sqrt(rsq*rcutcoul2inv);
|
|
e = qtmp*qj*rinv*fac*fac;
|
|
if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0)
|
|
e += bfac* (r3inv*pdotp - (numtyp)3.0*r5inv*pidotr*pjdotr);
|
|
if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0)
|
|
e += -qj*r3inv*pidotr * pqfac;
|
|
if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0)
|
|
e += qtmp*r3inv*pjdotr * qpfac;
|
|
e *= fq;
|
|
} else e = (acctyp)0.0;
|
|
e_coul += e;
|
|
|
|
if (rsq < lj1[mtype].z) {
|
|
e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y) +
|
|
rcutlj6inv*((numtyp)6.0*lj3[mtype].x*rcutlj6inv -
|
|
(numtyp)3.0*lj3[mtype].y)*rsq*rcutlj2inv +
|
|
rcutlj6inv*((numtyp)(-7.0)*lj3[mtype].x*rcutlj6inv +
|
|
(numtyp)4.0*lj3[mtype].y);
|
|
energy+=factor_lj*e;
|
|
}
|
|
}
|
|
if (vflag>0) {
|
|
virial[0] += delx*force.x;
|
|
virial[1] += dely*force.y;
|
|
virial[2] += delz*force.z;
|
|
virial[3] += delx*force.y;
|
|
virial[4] += delx*force.z;
|
|
virial[5] += dely*force.z;
|
|
}
|
|
}
|
|
|
|
} // for nbor
|
|
store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
|
|
vflag,ans,engv);
|
|
} // if ii
|
|
}
|
|
|