forked from lijiext/lammps
215 lines
6.5 KiB
Plaintext
215 lines
6.5 KiB
Plaintext
// **************************************************************************
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// coul_dsf.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 coul/dsf 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 : 8/15/2012
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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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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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#define MY_PIS (acctyp)1.77245385090551602729
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__kernel void k_coul_dsf(__global numtyp4 *x_, const int lj_types,
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__global numtyp *sp_lj_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 e_shift, const numtyp f_shift,
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const numtyp alpha, const int t_per_atom) {
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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__local numtyp sp_lj[4];
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sp_lj[0]=sp_lj_in[0];
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sp_lj[1]=sp_lj_in[1];
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sp_lj[2]=sp_lj_in[2];
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sp_lj[3]=sp_lj_in[3];
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acctyp energy=(acctyp)0;
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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; fetch4(ix,i,pos_tex); //x_[i];
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numtyp qtmp; fetch(qtmp,i,q_tex);
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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, r, prefactor, erfcc;
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factor_coul = 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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// 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 forcecoul, force;
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r = ucl_sqrt(rsq);
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fetch(prefactor,j,q_tex);
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prefactor *= factor_coul * qqrd2e*qtmp/r;
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numtyp erfcd = ucl_exp(-alpha*alpha*rsq);
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numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*alpha*r);
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erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
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forcecoul = prefactor * (erfcc + 2.0*alpha/MY_PIS*r*erfcd +
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rsq*f_shift);
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force = forcecoul * 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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if (rsq < cut_coulsq) {
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numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift);
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e_coul += e;
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}
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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_q(f,energy,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_dsf_fast(__global numtyp4 *x_, __global numtyp* sp_lj_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 e_shift, const numtyp f_shift,
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const numtyp alpha, const int t_per_atom) {
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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__local numtyp sp_lj[4];
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if (tid<4)
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sp_lj[tid]=sp_lj_in[tid];
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acctyp energy=(acctyp)0;
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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; fetch4(ix,i,pos_tex); //x_[i];
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numtyp qtmp; fetch(qtmp,i,q_tex);
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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, r, prefactor, erfcc;
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factor_coul = 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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// 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 forcecoul, force;
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r = ucl_sqrt(rsq);
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fetch(prefactor,j,q_tex);
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prefactor *= factor_coul * qqrd2e*qtmp/r;
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numtyp erfcd = ucl_exp(-alpha*alpha*rsq);
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numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*alpha*r);
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erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
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forcecoul = prefactor * (erfcc + 2.0*alpha/MY_PIS*r*erfcd +
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rsq*f_shift);
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force = forcecoul * 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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if (rsq < cut_coulsq) {
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numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift);
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e_coul += e;
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}
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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_q(f,energy,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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