forked from lijiext/lammps
307 lines
13 KiB
Plaintext
307 lines
13 KiB
Plaintext
// **************************************************************************
|
|
// 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
|
|
// ***************************************************************************/
|
|
|
|
#ifdef NV_KERNEL
|
|
|
|
#include "lal_aux_fun1.h"
|
|
#ifndef _DOUBLE_DOUBLE
|
|
texture<float4> pos_tex;
|
|
texture<float> q_tex;
|
|
#else
|
|
texture<int4,1> pos_tex;
|
|
texture<int2> q_tex;
|
|
#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 numtyp4 *restrict lj1,
|
|
const __global numtyp4 *restrict lj3,
|
|
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];
|
|
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];
|
|
|
|
// 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 * 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 numtyp4 *restrict lj1_in,
|
|
const __global numtyp4 *restrict lj3_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 sp_cl[4];
|
|
if (tid<4)
|
|
sp_cl[tid]=sp_cl_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);
|
|
|
|
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];
|
|
|
|
// 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 * 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
|
|
}
|
|
|