forked from lijiext/lammps
314 lines
13 KiB
Plaintext
314 lines
13 KiB
Plaintext
// **************************************************************************
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// coul_long.cu
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// -------------------
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// Axel Kohlmeyer (Temple)
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//
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// Device code for acceleration of the coul/long 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 : July 2011
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// email : a.kohlmeyer@temple.edu
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// ***************************************************************************/
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#ifdef NV_KERNEL
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#include "lal_aux_fun1.h"
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#ifndef _DOUBLE_DOUBLE
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texture<float4> pos_tex;
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texture<float> q_tex;
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#else
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texture<int4,1> pos_tex;
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texture<int2> q_tex;
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#endif
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#else
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#define pos_tex x_
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#define q_tex q_
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#endif
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#if (ARCH < 300)
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#define store_answers_lq(f, e_coul, virial, ii, inum, tid, \
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t_per_atom, offset, eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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__local acctyp red_acc[6][BLOCK_PAIR]; \
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\
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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]=e_coul; \
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\
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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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\
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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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e_coul=red_acc[3][tid]; \
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\
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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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\
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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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\
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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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\
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if (offset==0) { \
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__global acctyp *ap1=engv+ii; \
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if (eflag>0) { \
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*ap1=(acctyp)0; \
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ap1+=inum; \
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*ap1=e_coul*(acctyp)0.5; \
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ap1+=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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*ap1=virial[i]*(acctyp)0.5; \
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ap1+=inum; \
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} \
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} \
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ans[ii]=f; \
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}
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#else
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#define store_answers_lq(f, e_coul, virial, ii, inum, tid, \
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t_per_atom, offset, eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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f.x += shfl_xor(f.x, s, t_per_atom); \
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f.y += shfl_xor(f.y, s, t_per_atom); \
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f.z += shfl_xor(f.z, s, t_per_atom); \
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e_coul += shfl_xor(e_coul, s, t_per_atom); \
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} \
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if (vflag>0) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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for (int r=0; r<6; r++) \
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virial[r] += shfl_xor(virial[r], s, t_per_atom); \
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} \
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} \
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} \
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if (offset==0) { \
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__global acctyp *ap1=engv+ii; \
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if (eflag>0) { \
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*ap1=(acctyp)0; \
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ap1+=inum; \
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*ap1=e_coul*(acctyp)0.5; \
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ap1+=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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*ap1=virial[i]*(acctyp)0.5; \
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ap1+=inum; \
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} \
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} \
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ans[ii]=f; \
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}
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#endif
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__kernel void k_coul_long(const __global numtyp4 *restrict x_,
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const __global numtyp *restrict scale,
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const int lj_types,
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const __global numtyp *restrict sp_cl_in,
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const __global int *dev_nbor,
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const __global int *dev_packed,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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const int eflag, const int vflag, const int inum,
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const int nbor_pitch,
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const __global numtyp *restrict q_,
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const numtyp cut_coulsq, const numtyp qqrd2e,
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const numtyp g_ewald, 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_cl[4];
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sp_cl[0]=sp_cl_in[0];
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sp_cl[1]=sp_cl_in[1];
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sp_cl[2]=sp_cl_in[2];
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sp_cl[3]=sp_cl_in[3];
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acctyp e_coul=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp virial[6];
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for (int i=0; i<6; i++)
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virial[i]=(acctyp)0;
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if (ii<inum) {
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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 qtmp; fetch(qtmp,i,q_tex);
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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numtyp factor_coul;
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factor_coul = (numtyp)1.0-sp_cl[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 < cut_coulsq) {
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numtyp r2inv=ucl_recip(rsq);
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numtyp force, prefactor, _erfc;
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numtyp r = ucl_rsqrt(r2inv);
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numtyp grij = g_ewald * r;
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numtyp expm2 = ucl_exp(-grij*grij);
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numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
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_erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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fetch(prefactor,j,q_tex);
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prefactor *= qqrd2e * scale[mtype] * qtmp/r;
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force = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul) * r2inv;
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f.x+=delx*force;
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f.y+=dely*force;
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f.z+=delz*force;
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if (eflag>0) {
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e_coul += prefactor*(_erfc-factor_coul);
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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_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
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vflag,ans,engv);
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} // if ii
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}
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__kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
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const __global numtyp *restrict scale_in,
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const __global numtyp *restrict sp_cl_in,
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const __global int *dev_nbor,
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const __global int *dev_packed,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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const int eflag, const int vflag, const int inum,
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const int nbor_pitch,
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const __global numtyp *restrict q_,
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const numtyp cut_coulsq, const numtyp qqrd2e,
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const numtyp g_ewald, 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 scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp sp_cl[4];
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if (tid<4)
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sp_cl[tid]=sp_cl_in[tid];
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if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES)
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scale[tid]=scale_in[tid];
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acctyp e_coul=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp virial[6];
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for (int i=0; i<6; i++)
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virial[i]=(acctyp)0;
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__syncthreads();
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if (ii<inum) {
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int nbor, nbor_end;
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int i, numj;
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__local int n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,nbor_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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numtyp qtmp; fetch(qtmp,i,q_tex);
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int iw=ix.w;
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int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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numtyp factor_coul;
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factor_coul = (numtyp)1.0-sp_cl[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 < cut_coulsq) {
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numtyp r2inv=ucl_recip(rsq);
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numtyp force, prefactor, _erfc;
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numtyp r = ucl_rsqrt(r2inv);
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numtyp grij = g_ewald * r;
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numtyp expm2 = ucl_exp(-grij*grij);
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numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
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_erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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fetch(prefactor,j,q_tex);
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prefactor *= qqrd2e * scale[mtype] * qtmp/r;
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force = prefactor*(_erfc + EWALD_F*grij*expm2-factor_coul) * r2inv;
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f.x+=delx*force;
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f.y+=dely*force;
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f.z+=delz*force;
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if (eflag>0) {
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e_coul += prefactor*(_erfc-factor_coul);
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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_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
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vflag,ans,engv);
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} // if ii
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}
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