252 lines
8.4 KiB
Plaintext
252 lines
8.4 KiB
Plaintext
// **************************************************************************
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// coul_slater_long.cu
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// -------------------
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// Trung Nguyen (U Chicago)
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//
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// Device code for acceleration of the coul/slater/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 : September 2023
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// email : ndactrung@gmail.com
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// ***************************************************************************
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#if defined(NV_KERNEL) || defined(USE_HIP)
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#include "lal_aux_fun1.h"
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#ifndef _DOUBLE_DOUBLE
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_texture( pos_tex,float4);
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_texture( q_tex,float);
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#else
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_texture_2d( pos_tex,int4);
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_texture( q_tex,int2);
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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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__kernel void k_coul_slater_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 acctyp3 *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 numtyp lamda,
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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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int n_stride;
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local_allocate_store_charge();
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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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acctyp3 f;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp e_coul, virial[6];
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if (EVFLAG) {
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e_coul=(acctyp)0;
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for (int i=0; i<6; i++) virial[i]=(acctyp)0;
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}
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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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numtyp qtmp; fetch(qtmp,i,q_tex);
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numtyp lamdainv = ucl_recip(lamda);
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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ucl_prefetch(dev_packed+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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numtyp rlamdainv = r * lamdainv;
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numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv);
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numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv)));
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force = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term);
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if (factor_coul > (numtyp)0) force -= factor_coul*prefactor*((numtyp)1.0-slater_term);
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force *= 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 (EVFLAG && eflag) {
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numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv;
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numtyp e = prefactor*(_erfc-e_slater);
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if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater);
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e_coul += e;
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}
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if (EVFLAG && vflag) {
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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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} // if ii
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acctyp energy;
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if (EVFLAG) energy=(acctyp)0.0;
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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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}
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__kernel void k_coul_slater_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 acctyp3 *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 numtyp lamda,
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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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int n_stride;
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local_allocate_store_charge();
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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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acctyp3 f;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp e_coul, virial[6];
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if (EVFLAG) {
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e_coul=(acctyp)0;
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for (int i=0; i<6; i++) virial[i]=(acctyp)0;
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}
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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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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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numtyp lamdainv = ucl_recip(lamda);
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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ucl_prefetch(dev_packed+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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numtyp rlamdainv = r * lamdainv;
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numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv);
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numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv)));
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force = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term);
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if (factor_coul > (numtyp)0) force -= factor_coul*prefactor*((numtyp)1.0-slater_term);
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force *= 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 (EVFLAG && eflag) {
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numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv;
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numtyp e = prefactor*(_erfc-e_slater);
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if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater);
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e_coul += e;
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}
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if (EVFLAG && vflag) {
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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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} // if ii
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acctyp energy;
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if (EVFLAG) energy=(acctyp)0.0;
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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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}
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