forked from lijiext/lammps
257 lines
7.8 KiB
Plaintext
257 lines
7.8 KiB
Plaintext
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// **************************************************************************
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// lj_coul_debye.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 lj/cut/coul/debye 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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#else
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texture<int4,1> pos_tex;
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texture<int2> q_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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#endif
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__kernel void k_lj_debye_pair(__global numtyp4 *x_, __global numtyp4 *lj1,
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__global numtyp4* lj3, const int lj_types,
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__global numtyp *sp_lj_in, __global int *dev_nbor,
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__global int *dev_packed, __global acctyp4 *ans,
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__global acctyp *engv, const int eflag,
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const int vflag, const int inum,
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const int nbor_pitch, __global numtyp *q_ ,
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__global numtyp *cutsq, const numtyp qqrd2e,
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const numtyp kappa,
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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 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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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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__global int *nbor, *list_end;
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int i, numj, 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,list_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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int itype=ix.w;
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*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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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 forcecoul, force_lj, force, r6inv, r, rinv, screening;
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if (rsq < lj1[mtype].z) {
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r6inv = r2inv*r2inv*r2inv;
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force_lj = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
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} else
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force_lj = (numtyp)0.0;
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if (rsq < lj1[mtype].w) {
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r = ucl_sqrt(rsq);
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rinv = ucl_recip(r);
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fetch(screening,j,q_tex);
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screening *= ucl_exp(-kappa*r);
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forcecoul = qqrd2e*qtmp*(kappa+rinv)*screening*factor_coul;
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}
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else
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forcecoul = (numtyp)0.0;
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force = (force_lj + forcecoul) * r2inv;
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f.x+=delx*force;
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f.y+=dely*force;
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f.z+=delz*force;
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if (eflag>0) {
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if (rsq < lj1[mtype].z) {
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numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
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energy+=factor_lj*(e-lj3[mtype].z);
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}
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if (rsq < lj1[mtype].w) {
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e_coul+=qqrd2e*qtmp*rinv*screening*factor_coul;
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}
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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virial[1] += dely*dely*force;
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virial[2] += delz*delz*force;
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virial[3] += delx*dely*force;
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virial[4] += delx*delz*force;
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virial[5] += dely*delz*force;
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}
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}
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} // for nbor
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store_answers_q(f,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_lj_debye_fast(__global numtyp4 *x_, __global numtyp4 *lj1_in,
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__global numtyp4* lj3_in,
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__global numtyp* sp_lj_in,
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__global int *dev_nbor, __global int *dev_packed,
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__global acctyp4 *ans, __global acctyp *engv,
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const int eflag, const int vflag, const int inum,
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const int nbor_pitch, __global numtyp *q_,
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__global numtyp *_cutsq, const numtyp qqrd2e,
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const numtyp kappa,
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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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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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__global int *nbor, *list_end;
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int i, numj, 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,list_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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int iw=ix.w;
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int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*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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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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if (rsq<cutsq[mtype]) {
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numtyp r2inv=ucl_recip(rsq);
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numtyp forcecoul, force_lj, force, r6inv, r, rinv, screening;
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if (rsq < lj1[mtype].z) {
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r6inv = r2inv*r2inv*r2inv;
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force_lj = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
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} else
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force_lj = (numtyp)0.0;
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if (rsq < lj1[mtype].w) {
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r = ucl_sqrt(rsq);
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rinv = ucl_recip(r);
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fetch(screening,j,q_tex);
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screening *= ucl_exp(-kappa*r);
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forcecoul = qqrd2e*qtmp*(kappa+rinv)*screening*factor_coul;
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}
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else
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forcecoul = (numtyp)0.0;
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force = (force_lj + forcecoul) * r2inv;
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f.x+=delx*force;
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f.y+=dely*force;
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f.z+=delz*force;
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if (eflag>0) {
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if (rsq < lj1[mtype].z) {
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numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
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energy+=factor_lj*(e-lj3[mtype].z);
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}
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if (rsq < lj1[mtype].w) {
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e_coul+=qqrd2e*qtmp*rinv*screening*factor_coul;
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}
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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virial[1] += dely*dely*force;
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virial[2] += delz*delz*force;
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virial[3] += delx*dely*force;
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virial[4] += delx*delz*force;
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virial[5] += dely*delz*force;
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}
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}
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} // for nbor
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store_answers_q(f,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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