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// **************************************************************************
// lj.cu
// -------------------
// W. Michael Brown (ORNL)
//
// Device code for acceleration of the lj/cut pair style
//
// __________________________________________________________________________
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
// begin :
// email : brownw@ornl.gov
// ***************************************************************************
#if defined(NV_KERNEL) || defined(USE_HIP)
#include "lal_aux_fun1.h"
#ifndef _DOUBLE_DOUBLE
_texture( pos_tex,float4);
#else
_texture_2d( pos_tex,int4);
#endif
#else
#define pos_tex x_
#endif
__kernel void k_lj(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1,
const __global numtyp4 *restrict lj3,
const int lj_types,
const __global numtyp *restrict sp_lj,
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 int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
int n_stride;
local_allocate_store_pair();
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
if (ii<inum) {
int i, numj, nbor, nbor_end;
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 factor_lj;
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
factor_lj = sp_lj[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 r2inv = delx*delx+dely*dely+delz*delz;
int mtype=itype*lj_types+jtype;
if (r2inv<lj1[mtype].z) {
r2inv=ucl_recip(r2inv);
numtyp r6inv = r2inv*r2inv*r2inv;
numtyp force = r2inv*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
force*=factor_lj;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (EVFLAG && eflag) {
numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
energy+=factor_lj*(e-lj3[mtype].z);
}
if (EVFLAG && vflag) {
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
} // if ii
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
}
__kernel void k_lj_fast(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1_in,
const __global numtyp4 *restrict lj3_in,
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 int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
#ifndef ONETYPE
__local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp sp_lj[4];
if (tid<4)
sp_lj[tid]=sp_lj_in[tid];
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
lj1[tid]=lj1_in[tid];
if (EVFLAG && eflag)
lj3[tid]=lj3_in[tid];
}
__syncthreads();
#else
const numtyp lj1x=lj1_in[ONETYPE].x;
const numtyp lj1y=lj1_in[ONETYPE].y;
const numtyp cutsq=lj1_in[ONETYPE].z;
numtyp lj3x, lj3y, lj3z;
if (EVFLAG && eflag) {
lj3x=lj3_in[ONETYPE].x;
lj3y=lj3_in[ONETYPE].y;
lj3z=lj3_in[ONETYPE].z;
}
#endif
int n_stride;
local_allocate_store_pair();
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
if (ii<inum) {
int i, numj, nbor, nbor_end;
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];
#ifndef ONETYPE
int iw=ix.w;
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
numtyp factor_lj;
#endif
NOUNROLL
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
#ifndef ONETYPE
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
#endif
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
#ifndef ONETYPE
int mtype=itype+jx.w;
numtyp cutsq=lj1[mtype].z;
#endif
// Compute r12
numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z;
numtyp r2inv = delx*delx+dely*dely+delz*delz;
if (r2inv<cutsq) {
#ifndef ONETYPE
numtyp lj1x=lj1[mtype].x;
numtyp lj1y=lj1[mtype].y;
#endif
r2inv=ucl_recip(r2inv);
numtyp r6inv = r2inv*r2inv*r2inv;
numtyp force = r2inv*r6inv*(lj1x*r6inv-lj1y);
#ifndef ONETYPE
force*=factor_lj;
#endif
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (EVFLAG && eflag) {
#ifndef ONETYPE
numtyp lj3x=lj3[mtype].x;
numtyp lj3y=lj3[mtype].y;
numtyp lj3z=lj3[mtype].z;
#endif
numtyp e=r6inv*(lj3x*r6inv-lj3y);
#ifndef ONETYPE
energy+=factor_lj*(e-lj3z);
#else
energy+=(e-lj3z);
#endif
}
if (EVFLAG && vflag) {
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
} // if ii
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
}
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