forked from lijiext/lammps
302 lines
8.2 KiB
Plaintext
302 lines
8.2 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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texture<float4> pos_tex;
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texture<float> q_tex;
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#ifndef _DOUBLE_DOUBLE
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ucl_inline float4 fetch_pos(const int& i, const float4 *pos)
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{ return tex1Dfetch(pos_tex, i); }
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ucl_inline float fetch_q(const int& i, const float *q)
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{ return tex1Dfetch(q_tex, i); }
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#endif
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#endif
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__kernel void kernel_pair(__global numtyp4 *x_, __global numtyp4 *lj1,
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__global numtyp4* lj3, const int lj_types,
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__global numtyp *sp_cl_in, __global int *dev_nbor,
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__global int *dev_packed, __global acctyp4 *ans,
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__global acctyp *engv, const int eflag,
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const int vflag, const int inum,
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const int nbor_pitch, __global numtyp *q_,
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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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__global int *nbor, *list_end;
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int i, numj, n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,list_end,nbor);
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numtyp4 ix=fetch_pos(i,x_); //x_[i];
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numtyp qtmp=fetch_q(i,q_);
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*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=fetch_pos(j,x_); //x_[j];
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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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prefactor = qqrd2e * qtmp*fetch_q(j,q_)/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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// Reduce answers
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if (t_per_atom>1) {
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__local acctyp red_acc[6][BLOCK_PAIR];
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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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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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e_coul=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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// Store answers
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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;
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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];
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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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} // if ii
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}
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__kernel void kernel_pair_fast(__global numtyp4 *x_, __global numtyp4 *lj1_in,
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__global numtyp4* lj3_in,
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__global numtyp* sp_cl_in,
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__global int *dev_nbor, __global int *dev_packed,
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__global acctyp4 *ans, __global acctyp *engv,
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const int eflag, const int vflag, const int inum,
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const int nbor_pitch, __global numtyp *q_,
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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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if (tid<4)
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sp_cl[tid]=sp_cl_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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__global int *nbor, *list_end;
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int i, numj, n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,list_end,nbor);
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numtyp4 ix=fetch_pos(i,x_); //x_[i];
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numtyp qtmp=fetch_q(i,q_);
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*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=fetch_pos(j,x_); //x_[j];
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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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prefactor = qqrd2e * qtmp*fetch_q(j,q_)/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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// Reduce answers
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if (t_per_atom>1) {
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__local acctyp red_acc[6][BLOCK_PAIR];
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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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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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e_coul=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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// Store answers
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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;
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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];
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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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} // if ii
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}
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