lammps/lib/gpu/lal_coul_long.cu

// **************************************************************************
//                               coul_long.cu
//                             -------------------
//                           Axel Kohlmeyer (Temple)
//
//  Device code for acceleration of the coul/long pair style
//
// __________________________________________________________________________
//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
//    begin                : July 2011
//    email                : a.kohlmeyer@temple.edu
// ***************************************************************************

#if defined(NV_KERNEL) || defined(USE_HIP)

#include "lal_aux_fun1.h"
#ifndef _DOUBLE_DOUBLE
_texture( pos_tex,float4);
_texture( q_tex,float);
#else
_texture_2d( pos_tex,int4);
_texture( q_tex,int2);
#endif

#else
#define pos_tex x_
#define q_tex q_
#endif

#if (ARCH < 300)

#define store_answers_lq(f, e_coul, virial, ii, inum, tid,                  \
                        t_per_atom, offset, eflag, vflag, ans, engv)        \
  if (t_per_atom>1) {                                                       \
    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
                                                                            \
    red_acc[0][tid]=f.x;                                                    \
    red_acc[1][tid]=f.y;                                                    \
    red_acc[2][tid]=f.z;                                                    \
    red_acc[3][tid]=e_coul;                                                 \
                                                                            \
    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
      if (offset < s) {                                                     \
        for (int r=0; r<4; r++)                                             \
          red_acc[r][tid] += red_acc[r][tid+s];                             \
      }                                                                     \
    }                                                                       \
                                                                            \
    f.x=red_acc[0][tid];                                                    \
    f.y=red_acc[1][tid];                                                    \
    f.z=red_acc[2][tid];                                                    \
    e_coul=red_acc[3][tid];                                                 \
                                                                            \
    if (vflag>0) {                                                          \
      for (int r=0; r<6; r++)                                               \
        red_acc[r][tid]=virial[r];                                          \
                                                                            \
      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
        if (offset < s) {                                                   \
          for (int r=0; r<6; r++)                                           \
            red_acc[r][tid] += red_acc[r][tid+s];                           \
        }                                                                   \
      }                                                                     \
                                                                            \
      for (int r=0; r<6; r++)                                               \
        virial[r]=red_acc[r][tid];                                          \
    }                                                                       \
  }                                                                         \
                                                                            \
  if (offset==0) {                                                          \
    __global acctyp *ap1=engv+ii;                                           \
    if (eflag>0) {                                                          \
      *ap1=(acctyp)0;                                                       \
      ap1+=inum;                                                            \
      *ap1=e_coul*(acctyp)0.5;                                              \
      ap1+=inum;                                                            \
    }                                                                       \
    if (vflag>0) {                                                          \
      for (int i=0; i<6; i++) {                                             \
        *ap1=virial[i]*(acctyp)0.5;                                         \
        ap1+=inum;                                                          \
      }                                                                     \
    }                                                                       \
    ans[ii]=f;                                                              \
  }

#else

#define store_answers_lq(f, e_coul, virial, ii, inum, tid,                  \
                         t_per_atom, offset, eflag, vflag, ans, engv)       \
  if (t_per_atom>1) {                                                       \
    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
        f.x += shfl_xor(f.x, s, t_per_atom);                                \
        f.y += shfl_xor(f.y, s, t_per_atom);                                \
        f.z += shfl_xor(f.z, s, t_per_atom);                                \
        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
    }                                                                       \
    if (vflag>0) {                                                          \
      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
          for (int r=0; r<6; r++)                                           \
            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
      }                                                                     \
    }                                                                       \
  }                                                                         \
  if (offset==0) {                                                          \
    __global acctyp *ap1=engv+ii;                                           \
    if (eflag>0) {                                                          \
      *ap1=(acctyp)0;                                                       \
      ap1+=inum;                                                            \
      *ap1=e_coul*(acctyp)0.5;                                              \
      ap1+=inum;                                                            \
    }                                                                       \
    if (vflag>0) {                                                          \
      for (int i=0; i<6; i++) {                                             \
        *ap1=virial[i]*(acctyp)0.5;                                         \
        ap1+=inum;                                                          \
      }                                                                     \
    }                                                                       \
    ans[ii]=f;                                                              \
  }

#endif

__kernel void k_coul_long(const __global numtyp4 *restrict x_,
                          const __global numtyp *restrict scale,
                          const int lj_types,
                          const __global numtyp *restrict sp_cl_in,
                          const __global int *dev_nbor,
                          const __global int *dev_packed,
                          __global acctyp4 *restrict ans,
                          __global acctyp *restrict engv,
                          const int eflag, const int vflag, const int inum,
                          const int nbor_pitch,
                          const __global numtyp *restrict q_,
                          const numtyp cut_coulsq, const numtyp qqrd2e,
                          const numtyp g_ewald, const int t_per_atom) {
  int tid, ii, offset;
  atom_info(t_per_atom,ii,tid,offset);

  __local numtyp sp_cl[4];
  sp_cl[0]=sp_cl_in[0];
  sp_cl[1]=sp_cl_in[1];
  sp_cl[2]=sp_cl_in[2];
  sp_cl[3]=sp_cl_in[3];

  acctyp e_coul=(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;

  if (ii<inum) {
    int nbor, nbor_end;
    int i, numj;
    __local int n_stride;
    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
              n_stride,nbor_end,nbor);

    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
    int itype=ix.w;
    numtyp qtmp; fetch(qtmp,i,q_tex);

    for ( ; nbor<nbor_end; nbor+=n_stride) {
      int j=dev_packed[nbor];

      numtyp factor_coul;
      factor_coul = (numtyp)1.0-sp_cl[sbmask(j)];
      j &= NEIGHMASK;

      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
      int jtype=jx.w;

      // Compute r12
      numtyp delx = ix.x-jx.x;
      numtyp dely = ix.y-jx.y;
      numtyp delz = ix.z-jx.z;
      numtyp rsq = delx*delx+dely*dely+delz*delz;

      int mtype=itype*lj_types+jtype;
      if (rsq < cut_coulsq) {
        numtyp r2inv=ucl_recip(rsq);
        numtyp force, prefactor, _erfc;

        numtyp r = ucl_rsqrt(r2inv);
        numtyp grij = g_ewald * r;
        numtyp expm2 = ucl_exp(-grij*grij);
        numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
        _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
        fetch(prefactor,j,q_tex);
        prefactor *= qqrd2e * scale[mtype] * qtmp/r;
        force = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul) * r2inv;

        f.x+=delx*force;
        f.y+=dely*force;
        f.z+=delz*force;

        if (eflag>0) {
          e_coul += prefactor*(_erfc-factor_coul);
        }
        if (vflag>0) {
          virial[0] += delx*delx*force;
          virial[1] += dely*dely*force;
          virial[2] += delz*delz*force;
          virial[3] += delx*dely*force;
          virial[4] += delx*delz*force;
          virial[5] += dely*delz*force;
        }
      }

    } // for nbor
    store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
                     vflag,ans,engv);
  } // if ii
}

__kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
                               const __global numtyp *restrict scale_in,
                               const __global numtyp *restrict sp_cl_in,
                               const __global int *dev_nbor,
                               const __global int *dev_packed,
                               __global acctyp4 *restrict ans,
                               __global acctyp *restrict engv,
                               const int eflag, const int vflag, const int inum,
                               const int nbor_pitch,
                               const __global numtyp *restrict q_,
                               const numtyp cut_coulsq, const numtyp qqrd2e,
                               const numtyp g_ewald, const int t_per_atom) {
  int tid, ii, offset;
  atom_info(t_per_atom,ii,tid,offset);

  __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
  __local numtyp sp_cl[4];
  if (tid<4)
    sp_cl[tid]=sp_cl_in[tid];
  if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES)
    scale[tid]=scale_in[tid];

  acctyp e_coul=(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 nbor, nbor_end;
    int i, numj;
    __local int n_stride;
    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
              n_stride,nbor_end,nbor);

    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
    numtyp qtmp; fetch(qtmp,i,q_tex);
    int iw=ix.w;
    int itype=fast_mul((int)MAX_SHARED_TYPES,iw);

    for ( ; nbor<nbor_end; nbor+=n_stride) {
      int j=dev_packed[nbor];

      numtyp factor_coul;
      factor_coul = (numtyp)1.0-sp_cl[sbmask(j)];
      j &= NEIGHMASK;

      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
      int mtype=itype+jx.w;

      // Compute r12
      numtyp delx = ix.x-jx.x;
      numtyp dely = ix.y-jx.y;
      numtyp delz = ix.z-jx.z;
      numtyp rsq = delx*delx+dely*dely+delz*delz;

      if (rsq < cut_coulsq) {
        numtyp r2inv=ucl_recip(rsq);
        numtyp force, prefactor, _erfc;

        numtyp r = ucl_rsqrt(r2inv);
        numtyp grij = g_ewald * r;
        numtyp expm2 = ucl_exp(-grij*grij);
        numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
        _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
        fetch(prefactor,j,q_tex);
        prefactor *= qqrd2e * scale[mtype] * qtmp/r;
        force = prefactor*(_erfc + EWALD_F*grij*expm2-factor_coul) * r2inv;

        f.x+=delx*force;
        f.y+=dely*force;
        f.z+=delz*force;

        if (eflag>0) {
          e_coul += prefactor*(_erfc-factor_coul);
        }
        if (vflag>0) {
          virial[0] += delx*delx*force;
          virial[1] += dely*dely*force;
          virial[2] += delz*delz*force;
          virial[3] += delx*dely*force;
          virial[4] += delx*delz*force;
          virial[5] += dely*delz*force;
        }
      }

    } // for nbor
    store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
                     vflag,ans,engv);
  } // if ii
}