forked from lijiext/lammps
226 lines
7.3 KiB
Plaintext
226 lines
7.3 KiB
Plaintext
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// **************************************************************************
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// beck.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 beck 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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#else
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texture<int4,1> pos_tex;
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#endif
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#else
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#define pos_tex x_
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#endif
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__kernel void k_beck(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict beck1,
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const __global numtyp4 *restrict beck2,
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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, 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[4];
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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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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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if (ii<inum) {
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const __global int *nbor, *list_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,list_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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numtyp factor_lj;
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*nbor;
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factor_lj = sp_lj[sbmask(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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// 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<beck2[mtype].z) {
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numtyp r = ucl_sqrt(rsq);
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numtyp r5 = rsq*rsq*r;
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numtyp aaij = beck1[mtype].x;
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numtyp alphaij = beck1[mtype].y;
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numtyp betaij = beck1[mtype].z;
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numtyp term1 = aaij*aaij + rsq;
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numtyp term2 = pow(term1,(numtyp)-5.0);
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numtyp term3 = (numtyp)21.672 + (numtyp)30.0*aaij*aaij + (numtyp)6.0*rsq;
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numtyp term4 = alphaij + r5*betaij;
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numtyp term5 = alphaij + (numtyp)6.0*r5*betaij;
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numtyp rinv = ucl_recip(r);
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numtyp force = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4)*term5;
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force -= beck2[mtype].y*r*term2*term3;
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force *= factor_lj*rinv;
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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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numtyp term6 = pow(term1,(numtyp)-3);
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numtyp term1inv = ucl_recip(term1);
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numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
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e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
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energy+=factor_lj*e;
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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(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
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ans,engv);
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} // if ii
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}
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__kernel void k_beck_fast(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict beck1_in,
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const __global numtyp4 *restrict beck2_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, const int inum,
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const int nbor_pitch, 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 beck1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp4 beck2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp sp_lj[4];
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if (tid<4)
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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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beck1[tid]=beck1_in[tid];
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beck2[tid]=beck2_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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const __global int *nbor, *list_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,list_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[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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numtyp factor_lj;
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*nbor;
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factor_lj = sp_lj[sbmask(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 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<beck2[mtype].z) {
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numtyp r = ucl_sqrt(rsq);
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numtyp r5 = rsq*rsq*r;
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numtyp aaij = beck1[mtype].x;
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numtyp alphaij = beck1[mtype].y;
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numtyp betaij = beck1[mtype].z;
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numtyp term1 = aaij*aaij + rsq;
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numtyp term2 = pow(term1,(numtyp)-5.0);
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numtyp term3 = (numtyp)21.672 + (numtyp)30.0*aaij*aaij + (numtyp)6.0*rsq;
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numtyp term4 = alphaij + r5*betaij;
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numtyp term5 = alphaij + (numtyp)6.0*r5*betaij;
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numtyp rinv = ucl_recip(r);
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numtyp force = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4)*term5;
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force -= beck2[mtype].y*r*term2*term3;
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force *= factor_lj*rinv;
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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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numtyp term6 = pow(term1,(numtyp)-3);
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numtyp term1inv = ucl_recip(term1);
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numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
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e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
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energy+=factor_lj*e;
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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(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
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ans,engv);
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} // if ii
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}
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