forked from lijiext/lammps
854 lines
36 KiB
Plaintext
854 lines
36 KiB
Plaintext
// **************************************************************************
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// vashishta.cu
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// -------------------
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// Anders Hafreager (UiO)
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//
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// Device code for acceleration of the vashishta 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 : Mon June 12, 2017
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// email : andershaf@gmail.com
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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<float4> param1_tex;
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texture<float4> param2_tex;
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texture<float4> param3_tex;
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texture<float4> param4_tex;
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texture<float4> param5_tex;
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#else
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texture<int4,1> pos_tex;
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texture<int4> param1_tex;
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texture<int4> param2_tex;
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texture<int4> param3_tex;
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texture<int4> param4_tex;
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texture<int4> param5_tex;
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#endif
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#else
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#define pos_tex x_
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#define param1_tex param1
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#define param2_tex param2
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#define param3_tex param3
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#define param4_tex param4
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#define param5_tex param5
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#endif
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#define THIRD (numtyp)0.66666666666666666667
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//#define THREE_CONCURRENT
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#if (ARCH < 300)
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#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
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eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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__local acctyp red_acc[6][BLOCK_ELLIPSE]; \
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red_acc[0][tid]=f.x; \
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red_acc[1][tid]=f.y; \
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red_acc[2][tid]=f.z; \
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red_acc[3][tid]=energy; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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for (int r=0; r<4; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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f.x=red_acc[0][tid]; \
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f.y=red_acc[1][tid]; \
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f.z=red_acc[2][tid]; \
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energy=red_acc[3][tid]; \
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if (vflag>0) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid]=virial[r]; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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for (int r=0; r<6; r++) \
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virial[r]=red_acc[r][tid]; \
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} \
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} \
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if (offset==0) { \
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int ei=ii; \
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if (eflag>0) { \
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engv[ei]+=energy*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (vflag>0) { \
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for (int i=0; i<6; i++) { \
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engv[ei]+=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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acctyp4 old=ans[ii]; \
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old.x+=f.x; \
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old.y+=f.y; \
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old.z+=f.z; \
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ans[ii]=old; \
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}
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#else
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#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
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eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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f.x += shfl_xor(f.x, s, t_per_atom); \
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f.y += shfl_xor(f.y, s, t_per_atom); \
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f.z += shfl_xor(f.z, s, t_per_atom); \
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energy += shfl_xor(energy, s, t_per_atom); \
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} \
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if (vflag>0) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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for (int r=0; r<6; r++) \
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virial[r] += shfl_xor(virial[r], s, t_per_atom); \
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} \
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} \
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} \
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if (offset==0) { \
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int ei=ii; \
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if (eflag>0) { \
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engv[ei]+=energy*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (vflag>0) { \
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for (int i=0; i<6; i++) { \
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engv[ei]+=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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acctyp4 old=ans[ii]; \
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old.x+=f.x; \
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old.y+=f.y; \
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old.z+=f.z; \
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ans[ii]=old; \
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}
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#endif
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__kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict param4,
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const __global int *restrict map,
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const __global int *restrict elem2param,
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const int nelements, const int nparams,
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const __global int * dev_nbor,
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const __global int * dev_packed,
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__global int * dev_short_nbor,
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const int inum, const int nbor_pitch,
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const int t_per_atom) {
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__local int n_stride;
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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if (ii<inum) {
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int nbor, nbor_end;
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int i, numj;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,nbor_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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int itype=ix.w;
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itype=map[itype];
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int ncount = 0;
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int m = nbor;
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dev_short_nbor[m] = 0;
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int nbor_short = nbor+n_stride;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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int nj = j;
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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int jtype=jx.w;
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jtype=map[jtype];
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int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
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// Compute r12
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numtyp delx = ix.x-jx.x;
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numtyp dely = ix.y-jx.y;
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numtyp delz = ix.z-jx.z;
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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if (rsq<param4[ijparam].x) { //param4[ijparam].x = r0sq; //param4[ijparam].z=cutsq
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dev_short_nbor[nbor_short] = nj;
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nbor_short += n_stride;
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ncount++;
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}
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} // for nbor
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// store the number of neighbors for each thread
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dev_short_nbor[m] = ncount;
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} // if ii
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}
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__kernel void k_vashishta(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict param1,
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const __global numtyp4 *restrict param2,
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const __global numtyp4 *restrict param3,
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const __global numtyp4 *restrict param4,
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const __global numtyp4 *restrict param5,
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const __global int *restrict map,
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const __global int *restrict elem2param,
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const int nelements,
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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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__local int n_stride;
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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acctyp energy=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp virial[6];
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for (int i=0; i<6; i++)
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virial[i]=(acctyp)0;
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__syncthreads();
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if (ii<inum) {
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int nbor, nbor_end, i, numj;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,nbor_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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int itype=ix.w;
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itype=map[itype];
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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int jtype=jx.w;
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jtype=map[jtype];
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int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
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// Compute r12
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numtyp delx = ix.x-jx.x;
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numtyp dely = ix.y-jx.y;
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numtyp delz = ix.z-jx.z;
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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if (rsq<param4[ijparam].z) { // cutsq = param4[ijparam].z
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numtyp4 param1_ijparam; fetch4(param1_ijparam,ijparam,param1_tex);
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numtyp param1_eta=param1_ijparam.x;
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numtyp param1_lam1inv=param1_ijparam.y;
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numtyp param1_lam4inv=param1_ijparam.z;
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numtyp param1_zizj=param1_ijparam.w;
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numtyp4 param2_ijparam; fetch4(param2_ijparam,ijparam,param2_tex);
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numtyp param2_mbigd=param2_ijparam.x;
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numtyp param2_dvrc =param2_ijparam.y;
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numtyp param2_big6w=param2_ijparam.z;
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numtyp param2_heta =param2_ijparam.w;
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numtyp4 param3_ijparam; fetch4(param3_ijparam,ijparam,param3_tex);
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numtyp param3_bigh=param3_ijparam.x;
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numtyp param3_bigw=param3_ijparam.y;
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numtyp param3_dvrc=param3_ijparam.z;
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numtyp param3_c0 =param3_ijparam.w;
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numtyp r=ucl_sqrt(rsq);
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numtyp rinvsq=1.0/rsq;
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numtyp r4inv = rinvsq*rinvsq;
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numtyp r6inv = rinvsq*r4inv;
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numtyp reta = pow(r,-param1_eta);
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numtyp lam1r = r*param1_lam1inv;
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numtyp lam4r = r*param1_lam4inv;
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numtyp vc2 = param1_zizj * ucl_exp(-lam1r)/r;
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numtyp vc3 = param2_mbigd * r4inv*ucl_exp(-lam4r);
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numtyp force = (param2_dvrc*r
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- (4.0*vc3 + lam4r*vc3+param2_big6w*r6inv
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- param2_heta*reta - vc2 - lam1r*vc2)
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) * rinvsq;
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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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energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0);
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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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#define threebody(delr1x, delr1y, delr1z, eflag, energy) \
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{ \
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numtyp r1 = ucl_sqrt(rsq1); \
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numtyp rinvsq1 = ucl_recip(rsq1); \
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numtyp rainv1 = ucl_recip(r1 - param_r0_ij); \
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numtyp gsrainv1 = param_gamma_ij * rainv1; \
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numtyp gsrainvsq1 = gsrainv1*rainv1/r1; \
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numtyp expgsrainv1 = ucl_exp(gsrainv1); \
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\
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numtyp r2 = ucl_sqrt(rsq2); \
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numtyp rinvsq2 = ucl_recip(rsq2); \
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numtyp rainv2 = ucl_recip(r2 - param_r0_ik); \
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numtyp gsrainv2 = param_gamma_ik * rainv2; \
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numtyp gsrainvsq2 = gsrainv2*rainv2/r2; \
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numtyp expgsrainv2 = ucl_exp(gsrainv2); \
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\
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numtyp rinv12 = ucl_recip(r1*r2); \
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numtyp cs = (delr1x*delr2x + delr1y*delr2y + delr1z*delr2z) * rinv12; \
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numtyp delcs = cs - param_costheta_ijk; \
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numtyp delcssq = delcs*delcs; \
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numtyp pcsinv = param_bigc_ijk*delcssq+1.0; \
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numtyp pcsinvsq = pcsinv*pcsinv; \
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numtyp pcs = delcssq/pcsinv; \
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\
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numtyp facexp = expgsrainv1*expgsrainv2; \
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\
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numtyp facrad = param_bigb_ijk * facexp*pcs; \
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numtyp frad1 = facrad*gsrainvsq1; \
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numtyp frad2 = facrad*gsrainvsq2; \
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numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq; \
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numtyp facang12 = rinv12*facang; \
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numtyp csfacang = cs*facang; \
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numtyp csfac1 = rinvsq1*csfacang; \
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\
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fjx = delr1x*(frad1+csfac1)-delr2x*facang12; \
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fjy = delr1y*(frad1+csfac1)-delr2y*facang12; \
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fjz = delr1z*(frad1+csfac1)-delr2z*facang12; \
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\
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numtyp csfac2 = rinvsq2*csfacang; \
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\
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fkx = delr2x*(frad2+csfac2)-delr1x*facang12; \
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fky = delr2y*(frad2+csfac2)-delr1y*facang12; \
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fkz = delr2z*(frad2+csfac2)-delr1z*facang12; \
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\
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if (eflag>0) \
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energy+=facrad; \
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if (vflag>0) { \
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virial[0] += delr1x*fjx + delr2x*fkx; \
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virial[1] += delr1y*fjy + delr2y*fky; \
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virial[2] += delr1z*fjz + delr2z*fkz; \
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virial[3] += delr1x*fjy + delr2x*fky; \
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virial[4] += delr1x*fjz + delr2x*fkz; \
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virial[5] += delr1y*fjz + delr2y*fkz; \
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} \
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}
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#define threebody_half(delr1x, delr1y, delr1z) \
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{ \
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numtyp r1 = ucl_sqrt(rsq1); \
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numtyp rinvsq1 = ucl_recip(rsq1); \
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numtyp rainv1 = ucl_recip(r1 - param_r0_ij); \
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numtyp gsrainv1 = param_gamma_ij * rainv1; \
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numtyp gsrainvsq1 = gsrainv1*rainv1/r1; \
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numtyp expgsrainv1 = ucl_exp(gsrainv1); \
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\
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numtyp r2 = ucl_sqrt(rsq2); \
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numtyp rainv2 = ucl_recip(r2 - param_r0_ik); \
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numtyp gsrainv2 = param_gamma_ik * rainv2; \
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numtyp expgsrainv2 = ucl_exp(gsrainv2); \
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\
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numtyp rinv12 = ucl_recip(r1*r2); \
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numtyp cs = (delr1x*delr2x + delr1y*delr2y + delr1z*delr2z) * rinv12; \
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numtyp delcs = cs - param_costheta_ijk; \
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numtyp delcssq = delcs*delcs; \
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numtyp pcsinv = param_bigc_ijk*delcssq+1.0; \
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numtyp pcsinvsq = pcsinv*pcsinv; \
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numtyp pcs = delcssq/pcsinv; \
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\
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numtyp facexp = expgsrainv1*expgsrainv2; \
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\
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numtyp facrad = param_bigb_ijk * facexp*pcs; \
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numtyp frad1 = facrad*gsrainvsq1; \
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numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq; \
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numtyp facang12 = rinv12*facang; \
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numtyp csfacang = cs*facang; \
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numtyp csfac1 = rinvsq1*csfacang; \
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\
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fjx = delr1x*(frad1+csfac1)-delr2x*facang12; \
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fjy = delr1y*(frad1+csfac1)-delr2y*facang12; \
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fjz = delr1z*(frad1+csfac1)-delr2z*facang12; \
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}
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__kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict param1,
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const __global numtyp4 *restrict param2,
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const __global numtyp4 *restrict param3,
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const __global numtyp4 *restrict param4,
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const __global numtyp4 *restrict param5,
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const __global int *restrict map,
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const __global int *restrict elem2param,
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const int nelements,
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const __global int * dev_nbor,
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const __global int * dev_packed,
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const __global int * dev_short_nbor,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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const int eflag, const int vflag,
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const int inum, const int nbor_pitch,
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const int t_per_atom, const int evatom) {
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__local int tpa_sq, n_stride;
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tpa_sq=fast_mul(t_per_atom,t_per_atom);
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numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
|
|
numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
|
|
|
|
int tid, ii, offset;
|
|
atom_info(tpa_sq,ii,tid,offset);
|
|
|
|
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();
|
|
|
|
if (ii<inum) {
|
|
int i, numj, nbor_j, nbor_end;
|
|
const __global int* nbor_mem = dev_packed;
|
|
int offset_j=offset/t_per_atom;
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
|
|
n_stride,nbor_end,nbor_j);
|
|
int offset_k=tid & (t_per_atom-1);
|
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
|
int itype=ix.w;
|
|
itype=map[itype];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor_j];
|
|
nbor_j += n_stride;
|
|
nbor_end = nbor_j+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
int nborj_start = nbor_j;
|
|
|
|
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
|
|
|
|
int j=nbor_mem[nbor_j];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int jtype=jx.w;
|
|
jtype=map[jtype];
|
|
|
|
// Compute r12
|
|
numtyp delr1x = jx.x-ix.x;
|
|
numtyp delr1y = jx.y-ix.y;
|
|
numtyp delr1z = jx.z-ix.z;
|
|
numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
|
|
|
|
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
|
|
|
|
numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
|
|
param_r0sq_ij=param4_ijparam.x;
|
|
if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1
|
|
param_gamma_ij=param4_ijparam.y;
|
|
param_r0_ij=param4_ijparam.w;
|
|
|
|
int nbor_k,k_end;
|
|
if (dev_packed==dev_nbor) {
|
|
nbor_k=nborj_start-offset_j+offset_k;
|
|
int numk = dev_short_nbor[nbor_k-n_stride];
|
|
k_end = nbor_k+fast_mul(numk,n_stride);
|
|
} else {
|
|
nbor_k = nbor_j-offset_j+offset_k;
|
|
if (nbor_k<=nbor_j) nbor_k += n_stride;
|
|
k_end = nbor_end;
|
|
}
|
|
|
|
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
|
|
int k=nbor_mem[nbor_k];
|
|
k &= NEIGHMASK;
|
|
|
|
if (dev_packed==dev_nbor && k <= j) continue;
|
|
|
|
numtyp4 kx; fetch4(kx,k,pos_tex);
|
|
int ktype=kx.w;
|
|
ktype=map[ktype];
|
|
int ikparam=elem2param[itype*nelements*nelements+ktype*nelements+ktype];
|
|
numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
|
|
|
|
numtyp delr2x = kx.x-ix.x;
|
|
numtyp delr2y = kx.y-ix.y;
|
|
numtyp delr2z = kx.z-ix.z;
|
|
numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
|
|
|
|
param_r0sq_ik=param4_ikparam.x;
|
|
if (rsq2 < param_r0sq_ik) {
|
|
param_gamma_ik=param4_ikparam.y;
|
|
param_r0_ik=param4_ikparam.w;
|
|
|
|
int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
|
|
numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
|
|
param_bigc_ijk=param5_ijkparam.x;
|
|
param_bigb_ijk=param5_ijkparam.z;
|
|
param_big2b_ijk=param5_ijkparam.w;
|
|
param_costheta_ijk=param5_ijkparam.y;
|
|
|
|
numtyp fjx, fjy, fjz, fkx, fky, fkz;
|
|
threebody(delr1x,delr1y,delr1z,eflag,energy);
|
|
|
|
f.x -= fjx + fkx;
|
|
f.y -= fjy + fky;
|
|
f.z -= fjz + fkz;
|
|
}
|
|
}
|
|
} // for nbor
|
|
|
|
numtyp pre;
|
|
if (evatom==1)
|
|
pre=THIRD;
|
|
else
|
|
pre=(numtyp)2.0;
|
|
energy*=pre;
|
|
for (int i=0; i<6; i++)
|
|
virial[i]*=pre;
|
|
|
|
store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
|
|
eflag,vflag,ans,engv);
|
|
|
|
} // if ii
|
|
}
|
|
|
|
__kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict param1,
|
|
const __global numtyp4 *restrict param2,
|
|
const __global numtyp4 *restrict param3,
|
|
const __global numtyp4 *restrict param4,
|
|
const __global numtyp4 *restrict param5,
|
|
const __global int *restrict map,
|
|
const __global int *restrict elem2param,
|
|
const int nelements,
|
|
const __global int * dev_nbor,
|
|
const __global int * dev_packed,
|
|
const __global int * dev_acc,
|
|
const __global int * dev_short_nbor,
|
|
__global acctyp4 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
const int eflag, const int vflag,
|
|
const int inum, const int nbor_pitch,
|
|
const int t_per_atom, const int gpu_nbor) {
|
|
__local int tpa_sq, n_stride;
|
|
tpa_sq=fast_mul(t_per_atom,t_per_atom);
|
|
numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
|
|
numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
|
|
|
|
int tid, ii, offset;
|
|
atom_info(tpa_sq,ii,tid,offset);
|
|
|
|
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();
|
|
|
|
if (ii<inum) {
|
|
int i, numj, nbor_j, nbor_end, k_end;
|
|
const __global int* nbor_mem = dev_packed;
|
|
int offset_j=offset/t_per_atom;
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
|
|
n_stride,nbor_end,nbor_j);
|
|
int offset_k=tid & (t_per_atom-1);
|
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
|
int itype=ix.w;
|
|
itype=map[itype];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor_j];
|
|
nbor_j += n_stride;
|
|
nbor_end = nbor_j+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
|
|
int j=nbor_mem[nbor_j];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int jtype=jx.w;
|
|
jtype=map[jtype];
|
|
|
|
// Compute r12
|
|
numtyp delr1x = ix.x-jx.x;
|
|
numtyp delr1y = ix.y-jx.y;
|
|
numtyp delr1z = ix.z-jx.z;
|
|
numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
|
|
|
|
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
|
|
numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
|
|
param_r0sq_ij = param4_ijparam.x;
|
|
if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1
|
|
|
|
param_gamma_ij=param4_ijparam.y;
|
|
param_r0_ij = param4_ijparam.w;
|
|
|
|
int nbor_k,numk;
|
|
if (dev_nbor==dev_packed) {
|
|
if (gpu_nbor) nbor_k=j+nbor_pitch;
|
|
else nbor_k=dev_acc[j]+nbor_pitch;
|
|
numk=dev_nbor[nbor_k];
|
|
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
|
|
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
|
|
nbor_k+=offset_k;
|
|
} else {
|
|
nbor_k=dev_acc[j]+nbor_pitch;
|
|
numk=dev_nbor[nbor_k];
|
|
nbor_k+=nbor_pitch;
|
|
nbor_k=dev_nbor[nbor_k];
|
|
k_end=nbor_k+numk;
|
|
nbor_k+=offset_k;
|
|
}
|
|
|
|
// recalculate numk and k_end for the use of short neighbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numk = dev_short_nbor[nbor_k];
|
|
nbor_k += n_stride;
|
|
k_end = nbor_k+fast_mul(numk,n_stride);
|
|
}
|
|
|
|
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
|
|
int k=nbor_mem[nbor_k];
|
|
k &= NEIGHMASK;
|
|
|
|
if (k == i) continue;
|
|
|
|
numtyp4 kx; fetch4(kx,k,pos_tex);
|
|
int ktype=kx.w;
|
|
ktype=map[ktype];
|
|
int ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; //jk
|
|
|
|
numtyp delr2x = kx.x - jx.x;
|
|
numtyp delr2y = kx.y - jx.y;
|
|
numtyp delr2z = kx.z - jx.z;
|
|
numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
|
|
numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
|
|
param_r0sq_ik=param4_ikparam.x;
|
|
|
|
if (rsq2 < param_r0sq_ik) {
|
|
param_gamma_ik=param4_ikparam.y;
|
|
param_r0_ik=param4_ikparam.w;
|
|
|
|
int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; //jik
|
|
numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
|
|
param_bigc_ijk=param5_ijkparam.x;
|
|
param_costheta_ijk=param5_ijkparam.y;
|
|
param_bigb_ijk=param5_ijkparam.z;
|
|
param_big2b_ijk=param5_ijkparam.w;
|
|
|
|
numtyp fjx, fjy, fjz;
|
|
//if (evatom==0) {
|
|
threebody_half(delr1x,delr1y,delr1z);
|
|
//} else {
|
|
// numtyp fkx, fky, fkz;
|
|
// threebody(delr1x,delr1y,delr1z,eflag,energy);
|
|
//}
|
|
|
|
f.x += fjx;
|
|
f.y += fjy;
|
|
f.z += fjz;
|
|
}
|
|
}
|
|
|
|
} // for nbor
|
|
#ifdef THREE_CONCURRENT
|
|
store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
|
|
eflag,vflag,ans,engv);
|
|
#else
|
|
store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
|
|
eflag,vflag,ans,engv);
|
|
#endif
|
|
} // if ii
|
|
}
|
|
|
|
__kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict param1,
|
|
const __global numtyp4 *restrict param2,
|
|
const __global numtyp4 *restrict param3,
|
|
const __global numtyp4 *restrict param4,
|
|
const __global numtyp4 *restrict param5,
|
|
const __global int *restrict map,
|
|
const __global int *restrict elem2param,
|
|
const int nelements,
|
|
const __global int * dev_nbor,
|
|
const __global int * dev_packed,
|
|
const __global int * dev_acc,
|
|
const __global int * dev_short_nbor,
|
|
__global acctyp4 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
const int eflag, const int vflag,
|
|
const int inum, const int nbor_pitch,
|
|
const int t_per_atom, const int gpu_nbor) {
|
|
__local int tpa_sq, n_stride;
|
|
tpa_sq=fast_mul(t_per_atom,t_per_atom);
|
|
numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
|
|
numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
|
|
|
|
int tid, ii, offset;
|
|
atom_info(tpa_sq,ii,tid,offset);
|
|
|
|
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();
|
|
|
|
if (ii<inum) {
|
|
int i, numj, nbor_j, nbor_end, k_end;
|
|
const __global int* nbor_mem = dev_packed;
|
|
int offset_j=offset/t_per_atom;
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
|
|
n_stride,nbor_end,nbor_j);
|
|
int offset_k=tid & (t_per_atom-1);
|
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
|
int itype=ix.w;
|
|
itype=map[itype];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor_j];
|
|
nbor_j += n_stride;
|
|
nbor_end = nbor_j+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
|
|
int j=nbor_mem[nbor_j];
|
|
j &= NEIGHMASK;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
int jtype=jx.w;
|
|
jtype=map[jtype];
|
|
|
|
// Compute r12
|
|
numtyp delr1x = ix.x-jx.x;
|
|
numtyp delr1y = ix.y-jx.y;
|
|
numtyp delr1z = ix.z-jx.z;
|
|
numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
|
|
|
|
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
|
|
numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
|
|
param_r0sq_ij=param4_ijparam.x;
|
|
if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1
|
|
|
|
param_gamma_ij=param4_ijparam.y;
|
|
param_r0_ij=param4_ijparam.w;
|
|
|
|
int nbor_k,numk;
|
|
if (dev_nbor==dev_packed) {
|
|
if (gpu_nbor) nbor_k=j+nbor_pitch;
|
|
else nbor_k=dev_acc[j]+nbor_pitch;
|
|
numk=dev_nbor[nbor_k];
|
|
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
|
|
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
|
|
nbor_k+=offset_k;
|
|
} else {
|
|
nbor_k=dev_acc[j]+nbor_pitch;
|
|
numk=dev_nbor[nbor_k];
|
|
nbor_k+=nbor_pitch;
|
|
nbor_k=dev_nbor[nbor_k];
|
|
k_end=nbor_k+numk;
|
|
nbor_k+=offset_k;
|
|
}
|
|
|
|
// recalculate numk and k_end for the use of short neighbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numk = dev_short_nbor[nbor_k];
|
|
nbor_k += n_stride;
|
|
k_end = nbor_k+fast_mul(numk,n_stride);
|
|
}
|
|
|
|
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
|
|
int k=nbor_mem[nbor_k];
|
|
k &= NEIGHMASK;
|
|
|
|
if (k == i) continue;
|
|
|
|
numtyp4 kx; fetch4(kx,k,pos_tex);
|
|
int ktype=kx.w;
|
|
ktype=map[ktype];
|
|
int ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; // jk
|
|
numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
|
|
|
|
numtyp delr2x = kx.x - jx.x;
|
|
numtyp delr2y = kx.y - jx.y;
|
|
numtyp delr2z = kx.z - jx.z;
|
|
numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
|
|
param_r0sq_ik=param4_ikparam.x;
|
|
|
|
if (rsq2 < param_r0sq_ik) {
|
|
param_gamma_ik=param4_ikparam.y;
|
|
param_r0_ik=param4_ikparam.w;
|
|
|
|
int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; // jik
|
|
numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
|
|
param_bigc_ijk=param5_ijkparam.x;
|
|
param_costheta_ijk=param5_ijkparam.y;
|
|
param_bigb_ijk=param5_ijkparam.z;
|
|
param_big2b_ijk=param5_ijkparam.w;
|
|
|
|
numtyp fjx, fjy, fjz, fkx, fky, fkz;
|
|
threebody(delr1x,delr1y,delr1z,eflag,energy);
|
|
|
|
f.x += fjx;
|
|
f.y += fjy;
|
|
f.z += fjz;
|
|
}
|
|
}
|
|
|
|
} // for nbor
|
|
energy*=THIRD;
|
|
for (int i=0; i<6; i++)
|
|
virial[i]*=THIRD;
|
|
#ifdef THREE_CONCURRENT
|
|
store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
|
|
eflag,vflag,ans,engv);
|
|
#else
|
|
store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
|
|
eflag,vflag,ans,engv);
|
|
#endif
|
|
} // if ii
|
|
}
|
|
|