forked from lijiext/lammps
237 lines
7.2 KiB
Plaintext
237 lines
7.2 KiB
Plaintext
// **************************************************************************
|
|
// coul_dsf.cu
|
|
// -------------------
|
|
// Trung Dac Nguyen (ORNL)
|
|
//
|
|
// Device code for acceleration of the coul/dsf pair style
|
|
//
|
|
// __________________________________________________________________________
|
|
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
// __________________________________________________________________________
|
|
//
|
|
// begin : 8/15/2012
|
|
// email : nguyentd@ornl.gov
|
|
// ***************************************************************************/
|
|
|
|
#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
|
|
|
|
#define MY_PIS (acctyp)1.77245385090551602729
|
|
|
|
__kernel void k_coul_dsf(const __global numtyp4 *restrict x_,
|
|
const int lj_types,
|
|
const __global numtyp *restrict sp_lj_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 e_shift, const numtyp f_shift,
|
|
const numtyp alpha, const int t_per_atom) {
|
|
int tid, ii, offset;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
__local numtyp sp_lj[4];
|
|
sp_lj[0]=sp_lj_in[0];
|
|
sp_lj[1]=sp_lj_in[1];
|
|
sp_lj[2]=sp_lj_in[2];
|
|
sp_lj[3]=sp_lj_in[3];
|
|
|
|
acctyp energy=(acctyp)0;
|
|
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);
|
|
|
|
if (eflag>0) {
|
|
acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) *
|
|
qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
|
|
e_coul += (acctyp)2.0*e_self;
|
|
}
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
int j=dev_packed[nbor];
|
|
|
|
numtyp factor_coul, r, prefactor, erfcc;
|
|
factor_coul = sp_lj[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 forcecoul, force;
|
|
|
|
r = ucl_sqrt(rsq);
|
|
fetch(prefactor,j,q_tex);
|
|
prefactor *= factor_coul * qqrd2e*qtmp/r;
|
|
numtyp erfcd = ucl_exp(-alpha*alpha*rsq);
|
|
numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*alpha*r);
|
|
erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
|
|
forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd +
|
|
rsq*f_shift);
|
|
|
|
force = forcecoul * r2inv;
|
|
|
|
f.x+=delx*force;
|
|
f.y+=dely*force;
|
|
f.z+=delz*force;
|
|
|
|
if (eflag>0) {
|
|
if (rsq < cut_coulsq) {
|
|
numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift);
|
|
e_coul += e;
|
|
}
|
|
}
|
|
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_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
|
|
vflag,ans,engv);
|
|
} // if ii
|
|
}
|
|
|
|
__kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_,
|
|
const __global numtyp *restrict sp_lj_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 e_shift, const numtyp f_shift,
|
|
const numtyp alpha, const int t_per_atom) {
|
|
int tid, ii, offset;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
__local numtyp sp_lj[4];
|
|
if (tid<4)
|
|
sp_lj[tid]=sp_lj_in[tid];
|
|
|
|
acctyp energy=(acctyp)0;
|
|
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);
|
|
|
|
if (eflag>0) {
|
|
acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) *
|
|
qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
|
|
e_coul += (acctyp)2.0*e_self;
|
|
}
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
int j=dev_packed[nbor];
|
|
|
|
numtyp factor_coul, r, prefactor, erfcc;
|
|
factor_coul = sp_lj[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 forcecoul, force;
|
|
|
|
r = ucl_sqrt(rsq);
|
|
fetch(prefactor,j,q_tex);
|
|
prefactor *= factor_coul * qqrd2e*qtmp/r;
|
|
numtyp erfcd = ucl_exp(-alpha*alpha*rsq);
|
|
numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*alpha*r);
|
|
erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
|
|
forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd +
|
|
rsq*f_shift);
|
|
|
|
force = forcecoul * r2inv;
|
|
|
|
f.x+=delx*force;
|
|
f.y+=dely*force;
|
|
f.z+=delz*force;
|
|
|
|
if (eflag>0) {
|
|
if (rsq < cut_coulsq) {
|
|
numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift);
|
|
e_coul += e;
|
|
}
|
|
}
|
|
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_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
|
|
vflag,ans,engv);
|
|
} // if ii
|
|
}
|
|
|