forked from lijiext/lammps
871 lines
27 KiB
Plaintext
871 lines
27 KiB
Plaintext
// **************************************************************************
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// lal_table.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 table 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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#define LOOKUP 0
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#define LINEAR 1
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#define SPLINE 2
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#define BITMAP 3
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#ifndef __UNION_INT_FLOAT
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#define __UNION_INT_FLOAT
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typedef union {
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int i;
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float f;
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} union_int_float;
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#endif
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/// ---------------- LOOKUP -------------------------------------------------
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__kernel void k_table(const __global numtyp4 *restrict x_,
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const __global int *restrict tabindex,
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const __global numtyp4 *restrict coeff2,
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const __global numtyp4 *restrict coeff3,
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const __global numtyp4 *restrict coeff4,
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const int lj_types,
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const __global numtyp *restrict cutsq,
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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 tablength) {
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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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int tlm1 = tablength - 1;
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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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int itype=ix.w;
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numtyp factor_lj;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[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*lj_types+jx.w;
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int tbindex = tabindex[mtype];
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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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int itable=0,idx;
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numtyp force = (numtyp)0;
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itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
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if (itable < tlm1) {
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idx = itable + tbindex*tablength;
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force = factor_lj * coeff3[idx].z;
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} else force = (numtyp)0.0;
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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 e = (numtyp)0.0;
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if (itable < tlm1)
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e = coeff3[idx].y;
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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_table_fast(const __global numtyp4 *restrict x_,
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const __global int *restrict tabindex,
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const __global numtyp4 *restrict coeff2,
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const __global numtyp4 *restrict coeff3,
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const __global numtyp4 *restrict coeff4,
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const __global numtyp *restrict cutsq_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 tablength) {
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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 cutsq[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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cutsq[tid]=cutsq_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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int tlm1 = tablength - 1;
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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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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<nbor_end; nbor+=n_stride) {
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int j=dev_packed[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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int tbindex = tabindex[mtype];
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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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int itable=0,idx;
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numtyp force = (numtyp)0;
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itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
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if (itable < tlm1) {
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idx = itable + tbindex*tablength;
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force = factor_lj * coeff3[idx].z;
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} else force = (numtyp)0.0;
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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 e = (numtyp)0.0;
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if (itable < tlm1)
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e = coeff3[idx].y;
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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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/// ---------------- LINEAR -------------------------------------------------
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__kernel void k_table_linear(const __global numtyp4 *restrict x_,
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const __global int *restrict tabindex,
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const __global numtyp4 *restrict coeff2,
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const __global numtyp4 *restrict coeff3,
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const __global numtyp4 *restrict coeff4,
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const int lj_types,
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const __global numtyp *restrict cutsq,
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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 tablength) {
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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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int tlm1 = tablength - 1;
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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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int itype=ix.w;
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numtyp factor_lj;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[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*lj_types+jx.w;
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int tbindex = tabindex[mtype];
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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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int itable=0,idx;
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numtyp fraction=(numtyp)0;
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numtyp value = (numtyp)0;
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numtyp force = (numtyp)0;
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itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
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if (itable < tlm1) {
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idx = itable + tbindex*tablength;
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fraction = (rsq - coeff3[idx].x) * coeff2[mtype].y;
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value = coeff3[idx].z + fraction*coeff4[idx].z;
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force = factor_lj * value;
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} else force = (numtyp)0.0;
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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 e = (numtyp)0.0;
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if (itable < tlm1)
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e = coeff3[idx].y + fraction*coeff4[idx].y;
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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_table_linear_fast(const __global numtyp4 *restrict x_,
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const __global int *restrict tabindex,
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const __global numtyp4 *restrict coeff2,
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const __global numtyp4 *restrict coeff3,
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const __global numtyp4 *restrict coeff4,
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const __global numtyp *restrict cutsq_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 int t_per_atom, int tablength) {
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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 cutsq[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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cutsq[tid]=cutsq_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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int tlm1 = tablength - 1;
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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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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<nbor_end; nbor+=n_stride) {
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int j=dev_packed[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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int tbindex = tabindex[mtype];
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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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int itable=0,idx;
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numtyp fraction=(numtyp)0;
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numtyp value = (numtyp)0;
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numtyp force = (numtyp)0;
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itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
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if (itable < tlm1) {
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idx = itable + tbindex*tablength;
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fraction = (rsq - coeff3[idx].x) * coeff2[mtype].y;
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value = coeff3[idx].z + fraction*coeff4[idx].z;
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force = factor_lj * value;
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} else force = (numtyp)0.0;
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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 e = (numtyp)0.0;
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if (itable < tlm1)
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e = coeff3[idx].y + fraction*coeff4[idx].y;
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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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/// ---------------- SPLINE -------------------------------------------------
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__kernel void k_table_spline(const __global numtyp4 *restrict x_,
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const __global int *restrict tabindex,
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const __global numtyp4 *restrict coeff2,
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const __global numtyp4 *restrict coeff3,
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const __global numtyp4 *restrict coeff4,
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const int lj_types,
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const __global numtyp *restrict cutsq,
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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 tablength) {
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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;
|
|
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;
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
if (ii<inum) {
|
|
int nbor, nbor_end;
|
|
int i, numj;
|
|
__local int n_stride;
|
|
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;
|
|
|
|
numtyp factor_lj;
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int j=dev_packed[nbor];
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int mtype=itype*lj_types+jx.w;
|
|
int tbindex = tabindex[mtype];
|
|
|
|
// 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;
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
int itable=0,idx;
|
|
numtyp a = (numtyp)0;
|
|
numtyp b = (numtyp)0;
|
|
numtyp value = (numtyp)0;
|
|
numtyp force = (numtyp)0;
|
|
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
|
|
if (itable < tlm1) {
|
|
idx = itable + tbindex*tablength;
|
|
b = (rsq - coeff3[idx].x) * coeff2[mtype].y;
|
|
a = (numtyp)1.0 - b;
|
|
value = a * coeff3[idx].z + b * coeff3[idx+1].z +
|
|
((a*a*a-a)*coeff4[idx].z + (b*b*b-b)*coeff4[idx+1].z) *
|
|
coeff2[mtype].z;
|
|
force = factor_lj * value;
|
|
} else force = (numtyp)0.0;
|
|
|
|
f.x+=delx*force;
|
|
f.y+=dely*force;
|
|
f.z+=delz*force;
|
|
|
|
if (eflag>0) {
|
|
numtyp e = (numtyp)0.0;
|
|
if (itable < tlm1) {
|
|
e = a * coeff3[idx].y + b * coeff3[idx+1].y +
|
|
((a*a*a-a)*coeff4[idx].y + (b*b*b-b)*coeff4[idx+1].y) *
|
|
coeff2[mtype].z;
|
|
}
|
|
energy+=factor_lj*e;
|
|
}
|
|
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_table_spline_fast(const __global numtyp4 *x_,
|
|
const __global int *tabindex,
|
|
const __global numtyp4* coeff2,
|
|
const __global numtyp4 *coeff3,
|
|
const __global numtyp4 *coeff4,
|
|
const __global numtyp *cutsq_in,
|
|
const __global numtyp* sp_lj_in,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
__global acctyp4 *ans,
|
|
__global acctyp *engv,
|
|
const int eflag, const int vflag,
|
|
const int inum, const int nbor_pitch,
|
|
const int t_per_atom, int tablength) {
|
|
int tid, ii, offset;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
__local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
|
__local numtyp sp_lj[4];
|
|
if (tid<4)
|
|
sp_lj[tid]=sp_lj_in[tid];
|
|
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
|
|
cutsq[tid]=cutsq_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;
|
|
|
|
__syncthreads();
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
if (ii<inum) {
|
|
int nbor, nbor_end;
|
|
int i, numj;
|
|
__local int n_stride;
|
|
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 iw=ix.w;
|
|
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
|
|
|
|
numtyp factor_lj;
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int j=dev_packed[nbor];
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int mtype=itype+jx.w;
|
|
int tbindex = tabindex[mtype];
|
|
|
|
// 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;
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
int itable=0,idx;
|
|
numtyp a = (numtyp)0;
|
|
numtyp b = (numtyp)0;
|
|
numtyp value = (numtyp)0;
|
|
numtyp force = (numtyp)0;
|
|
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
|
|
if (itable < tlm1) {
|
|
idx = itable + tbindex*tablength;
|
|
b = (rsq - coeff3[idx].x) * coeff2[mtype].y;
|
|
a = (numtyp)1.0 - b;
|
|
value = a * coeff3[idx].z + b * coeff3[idx+1].z +
|
|
((a*a*a-a)*coeff4[idx].z + (b*b*b-b)*coeff4[idx+1].z) *
|
|
coeff2[mtype].z;
|
|
force = factor_lj * value;
|
|
} else force = (numtyp)0.0;
|
|
|
|
f.x+=delx*force;
|
|
f.y+=dely*force;
|
|
f.z+=delz*force;
|
|
|
|
if (eflag>0) {
|
|
numtyp e = (numtyp)0.0;
|
|
if (itable < tlm1) {
|
|
e = a * coeff3[idx].y + b * coeff3[idx+1].y +
|
|
((a*a*a-a)*coeff4[idx].y + (b*b*b-b)*coeff4[idx+1].y) *
|
|
coeff2[mtype].z;
|
|
}
|
|
energy+=factor_lj*e;
|
|
}
|
|
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
|
|
}
|
|
|
|
/// ---------------- BITMAP -------------------------------------------------
|
|
|
|
__kernel void k_table_bitmap(const __global numtyp4 *x_,
|
|
const __global int *tabindex,
|
|
const __global int *nshiftbits,
|
|
const __global int *nmask,
|
|
const __global numtyp4* coeff2,
|
|
const __global numtyp4 *coeff3,
|
|
const __global numtyp4 *coeff4,
|
|
const int lj_types,
|
|
const __global numtyp *cutsq,
|
|
const __global numtyp* sp_lj_in,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
__global acctyp4 *ans,
|
|
__global acctyp *engv,
|
|
const int eflag, const int vflag, const int inum,
|
|
const int nbor_pitch, const int t_per_atom,
|
|
int tablength) {
|
|
int tid, ii, offset;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
__local numtyp sp_lj[4];
|
|
sp_lj[0]=sp_lj_in[0];
|
|
sp_lj[1]=sp_lj_in[1];
|
|
sp_lj[2]=sp_lj_in[2];
|
|
sp_lj[3]=sp_lj_in[3];
|
|
|
|
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;
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
if (ii<inum) {
|
|
int nbor, nbor_end;
|
|
int i, numj;
|
|
__local int n_stride;
|
|
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;
|
|
|
|
numtyp factor_lj;
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int j=dev_packed[nbor];
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int mtype=itype*lj_types+jx.w;
|
|
int tbindex = tabindex[mtype];
|
|
|
|
// 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;
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
int itable=0,idx;
|
|
numtyp fraction=(numtyp)0;
|
|
numtyp value = (numtyp)0;
|
|
numtyp force = (numtyp)0;
|
|
union_int_float rsq_lookup;
|
|
rsq_lookup.f = rsq;
|
|
itable = rsq_lookup.i & nmask[mtype];
|
|
itable >>= nshiftbits[mtype];
|
|
if (itable <= tlm1) {
|
|
idx = itable + tbindex*tablength;
|
|
fraction = (rsq_lookup.f - coeff3[idx].x) * coeff4[idx].w;
|
|
value = coeff3[idx].z + fraction*coeff4[idx].z;
|
|
force = factor_lj * value;
|
|
} else force = (numtyp)0.0;
|
|
|
|
f.x+=delx*force;
|
|
f.y+=dely*force;
|
|
f.z+=delz*force;
|
|
|
|
if (eflag>0) {
|
|
numtyp e = (numtyp)0.0;
|
|
if (itable <= tlm1)
|
|
e = coeff3[idx].y + fraction*coeff4[idx].y;
|
|
energy+=factor_lj*e;
|
|
}
|
|
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_table_bitmap_fast(const __global numtyp4 *x_,
|
|
const __global int *tabindex,
|
|
const __global int *nshiftbits,
|
|
const __global int *nmask,
|
|
const __global numtyp4* coeff2,
|
|
const __global numtyp4 *coeff3,
|
|
const __global numtyp4 *coeff4,
|
|
const __global numtyp *cutsq_in,
|
|
const __global numtyp* sp_lj_in,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
__global acctyp4 *ans,
|
|
__global acctyp *engv,
|
|
const int eflag, const int vflag,
|
|
const int inum, const int nbor_pitch,
|
|
const int t_per_atom, int tablength) {
|
|
int tid, ii, offset;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
__local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
|
__local numtyp sp_lj[4];
|
|
if (tid<4)
|
|
sp_lj[tid]=sp_lj_in[tid];
|
|
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
|
|
cutsq[tid]=cutsq_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;
|
|
|
|
__syncthreads();
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
if (ii<inum) {
|
|
int nbor, nbor_end;
|
|
int i, numj;
|
|
__local int n_stride;
|
|
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 iw=ix.w;
|
|
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
|
|
|
|
numtyp factor_lj;
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int j=dev_packed[nbor];
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int mtype=itype+jx.w;
|
|
int tbindex = tabindex[mtype];
|
|
|
|
// 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;
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
int itable=0,idx;
|
|
numtyp fraction=(numtyp)0;
|
|
numtyp value = (numtyp)0;
|
|
numtyp force = (numtyp)0;
|
|
union_int_float rsq_lookup;
|
|
rsq_lookup.f = rsq;
|
|
itable = rsq_lookup.i & nmask[mtype];
|
|
itable >>= nshiftbits[mtype];
|
|
if (itable <= tlm1) {
|
|
idx = itable + tbindex*tablength;
|
|
fraction = (rsq_lookup.f - coeff3[idx].x) * coeff4[idx].w;
|
|
value = coeff3[idx].z + fraction*coeff4[idx].z;
|
|
force = factor_lj * value;
|
|
} else force = (numtyp)0.0;
|
|
|
|
f.x+=delx*force;
|
|
f.y+=dely*force;
|
|
f.z+=delz*force;
|
|
|
|
if (eflag>0) {
|
|
numtyp e = (numtyp)0.0;
|
|
if (itable <= tlm1)
|
|
e = coeff3[idx].y + fraction*coeff4[idx].y;
|
|
energy+=factor_lj*e;
|
|
}
|
|
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
|
|
}
|