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rLAMMPS lammps
lal_table.cu
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// **************************************************************************
// lal_table.cu
// -------------------
// Trung Dac Nguyen (ORNL)
//
// Device code for acceleration of the table pair style
//
// __________________________________________________________________________
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
// begin :
// email : nguyentd@ornl.gov
// ***************************************************************************/
#ifdef NV_KERNEL
#include "lal_aux_fun1.h"
#ifndef _DOUBLE_DOUBLE
texture<float4> pos_tex;
#else
texture<int4,1> pos_tex;
#endif
#else
#define pos_tex x_
#endif
#define LOOKUP 0
#define LINEAR 1
#define SPLINE 2
#define BITMAP 3
#ifndef __UNION_INT_FLOAT
#define __UNION_INT_FLOAT
typedef union {
int i;
float f;
} union_int_float;
#endif
/// ---------------- LOOKUP -------------------------------------------------
__kernel void k_table(const __global numtyp4 *restrict x_,
const __global int *restrict tabindex,
const __global numtyp4 *restrict coeff2,
const __global numtyp4 *restrict coeff3,
const __global numtyp4 *restrict coeff4,
const int lj_types,
const __global numtyp *restrict cutsq,
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 tablength) {
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;
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;
int tlm1 = tablength - 1;
if (ii<inum) {
const __global int *nbor, *list_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,list_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
numtyp factor_lj;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int mtype=itype*lj_types+jx.w;
int tbindex = tabindex[mtype];
// 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<cutsq[mtype]) {
int itable=0,idx;
numtyp force = (numtyp)0;
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
if (itable < tlm1) {
idx = itable + tbindex*tablength;
force = factor_lj * coeff3[idx].z;
} else force = (numtyp)0.0;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e = (numtyp)0.0;
if (itable < tlm1)
e = coeff3[idx].y;
energy+=factor_lj*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(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
__kernel void k_table_fast(const __global numtyp4 *restrict x_,
const __global int *restrict tabindex,
const __global numtyp4 *restrict coeff2,
const __global numtyp4 *restrict coeff3,
const __global numtyp4 *restrict coeff4,
const __global numtyp *restrict cutsq_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 tablength) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp cutsq[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) {
cutsq[tid]=cutsq_in[tid];
}
acctyp energy=(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();
int tlm1 = tablength - 1;
if (ii<inum) {
const __global int *nbor, *list_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,list_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int iw=ix.w;
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
numtyp factor_lj;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int mtype=itype+jx.w;
int tbindex = tabindex[mtype];
// 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<cutsq[mtype]) {
int itable=0,idx;
numtyp force = (numtyp)0;
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
if (itable < tlm1) {
idx = itable + tbindex*tablength;
force = factor_lj * coeff3[idx].z;
} else force = (numtyp)0.0;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e = (numtyp)0.0;
if (itable < tlm1)
e = coeff3[idx].y;
energy+=factor_lj*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(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
/// ---------------- LINEAR -------------------------------------------------
__kernel void k_table_linear(const __global numtyp4 *restrict x_,
const __global int *restrict tabindex,
const __global numtyp4 *restrict coeff2,
const __global numtyp4 *restrict coeff3,
const __global numtyp4 *restrict coeff4,
const int lj_types,
const __global numtyp *restrict cutsq,
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 tablength) {
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;
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;
int tlm1 = tablength - 1;
if (ii<inum) {
const __global int *nbor, *list_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,list_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
numtyp factor_lj;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int mtype=itype*lj_types+jx.w;
int tbindex = tabindex[mtype];
// 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<cutsq[mtype]) {
int itable=0,idx;
numtyp fraction=(numtyp)0;
numtyp value = (numtyp)0;
numtyp force = (numtyp)0;
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
if (itable < tlm1) {
idx = itable + tbindex*tablength;
fraction = (rsq - coeff3[idx].x) * coeff2[mtype].y;
value = coeff3[idx].z + fraction*coeff4[idx].z;
force = factor_lj * value;
} else force = (numtyp)0.0;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e = (numtyp)0.0;
if (itable < tlm1)
e = coeff3[idx].y + fraction*coeff4[idx].y;
energy+=factor_lj*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(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
__kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
const __global int *restrict tabindex,
const __global numtyp4 *restrict coeff2,
const __global numtyp4 *restrict coeff3,
const __global numtyp4 *restrict coeff4,
const __global numtyp *restrict cutsq_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 tablength) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp cutsq[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) {
cutsq[tid]=cutsq_in[tid];
}
acctyp energy=(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();
int tlm1 = tablength - 1;
if (ii<inum) {
const __global int *nbor, *list_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,list_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int iw=ix.w;
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
numtyp factor_lj;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int mtype=itype+jx.w;
int tbindex = tabindex[mtype];
// 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<cutsq[mtype]) {
int itable=0,idx;
numtyp fraction=(numtyp)0;
numtyp value = (numtyp)0;
numtyp force = (numtyp)0;
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
if (itable < tlm1) {
idx = itable + tbindex*tablength;
fraction = (rsq - coeff3[idx].x) * coeff2[mtype].y;
value = coeff3[idx].z + fraction*coeff4[idx].z;
force = factor_lj * value;
} else force = (numtyp)0.0;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e = (numtyp)0.0;
if (itable < tlm1)
e = coeff3[idx].y + fraction*coeff4[idx].y;
energy+=factor_lj*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(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
/// ---------------- SPLINE -------------------------------------------------
__kernel void k_table_spline(const __global numtyp4 *restrict x_,
const __global int *restrict tabindex,
const __global numtyp4 *restrict coeff2,
const __global numtyp4 *restrict coeff3,
const __global numtyp4 *restrict coeff4,
const int lj_types,
const __global numtyp *restrict cutsq,
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 tablength) {
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;
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;
int tlm1 = tablength - 1;
if (ii<inum) {
const __global int *nbor, *list_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,list_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
numtyp factor_lj;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int mtype=itype*lj_types+jx.w;
int tbindex = tabindex[mtype];
// 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<cutsq[mtype]) {
int itable=0,idx;
numtyp a = (numtyp)0;
numtyp b = (numtyp)0;
numtyp value = (numtyp)0;
numtyp force = (numtyp)0;
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
if (itable < tlm1) {
idx = itable + tbindex*tablength;
b = (rsq - coeff3[idx].x) * coeff2[mtype].y;
a = (numtyp)1.0 - b;
value = a * coeff3[idx].z + b * coeff3[idx+1].z +
((a*a*a-a)*coeff4[idx].z + (b*b*b-b)*coeff4[idx+1].z) *
coeff2[mtype].z;
force = factor_lj * value;
} else force = (numtyp)0.0;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e = (numtyp)0.0;
if (itable < tlm1) {
e = a * coeff3[idx].y + b * coeff3[idx+1].y +
((a*a*a-a)*coeff4[idx].y + (b*b*b-b)*coeff4[idx+1].y) *
coeff2[mtype].z;
}
energy+=factor_lj*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(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
__kernel void k_table_spline_fast(const __global numtyp4 *x_,
const __global int *tabindex,
const __global numtyp4* coeff2,
const __global numtyp4 *coeff3,
const __global numtyp4 *coeff4,
const __global numtyp *cutsq_in,
const __global numtyp* sp_lj_in,
const __global int *dev_nbor,
const __global int *dev_packed,
__global acctyp4 *ans,
__global acctyp *engv,
const int eflag, const int vflag,
const int inum, const int nbor_pitch,
const int t_per_atom, int tablength) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp cutsq[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) {
cutsq[tid]=cutsq_in[tid];
}
acctyp energy=(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();
int tlm1 = tablength - 1;
if (ii<inum) {
const __global int *nbor, *list_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,list_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int iw=ix.w;
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
numtyp factor_lj;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int mtype=itype+jx.w;
int tbindex = tabindex[mtype];
// 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<cutsq[mtype]) {
int itable=0,idx;
numtyp a = (numtyp)0;
numtyp b = (numtyp)0;
numtyp value = (numtyp)0;
numtyp force = (numtyp)0;
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
if (itable < tlm1) {
idx = itable + tbindex*tablength;
b = (rsq - coeff3[idx].x) * coeff2[mtype].y;
a = (numtyp)1.0 - b;
value = a * coeff3[idx].z + b * coeff3[idx+1].z +
((a*a*a-a)*coeff4[idx].z + (b*b*b-b)*coeff4[idx+1].z) *
coeff2[mtype].z;
force = factor_lj * value;
} else force = (numtyp)0.0;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e = (numtyp)0.0;
if (itable < tlm1) {
e = a * coeff3[idx].y + b * coeff3[idx+1].y +
((a*a*a-a)*coeff4[idx].y + (b*b*b-b)*coeff4[idx+1].y) *
coeff2[mtype].z;
}
energy+=factor_lj*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(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
/// ---------------- BITMAP -------------------------------------------------
__kernel void k_table_bitmap(const __global numtyp4 *x_,
const __global int *tabindex,
const __global int *nshiftbits,
const __global int *nmask,
const __global numtyp4* coeff2,
const __global numtyp4 *coeff3,
const __global numtyp4 *coeff4,
const int lj_types,
const __global numtyp *cutsq,
const __global numtyp* sp_lj_in,
const __global int *dev_nbor,
const __global int *dev_packed,
__global acctyp4 *ans,
__global acctyp *engv,
const int eflag, const int vflag, const int inum,
const int nbor_pitch, const int t_per_atom,
int tablength) {
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;
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;
int tlm1 = tablength - 1;
if (ii<inum) {
const __global int *nbor, *list_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,list_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
numtyp factor_lj;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int mtype=itype*lj_types+jx.w;
int tbindex = tabindex[mtype];
// 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<cutsq[mtype]) {
int itable=0,idx;
numtyp fraction=(numtyp)0;
numtyp value = (numtyp)0;
numtyp force = (numtyp)0;
union_int_float rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & nmask[mtype];
itable >>= nshiftbits[mtype];
if (itable <= tlm1) {
idx = itable + tbindex*tablength;
fraction = (rsq_lookup.f - coeff3[idx].x) * coeff4[idx].w;
value = coeff3[idx].z + fraction*coeff4[idx].z;
force = factor_lj * value;
} else force = (numtyp)0.0;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e = (numtyp)0.0;
if (itable <= tlm1)
e = coeff3[idx].y + fraction*coeff4[idx].y;
energy+=factor_lj*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(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
__kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
const __global int *tabindex,
const __global int *nshiftbits,
const __global int *nmask,
const __global numtyp4* coeff2,
const __global numtyp4 *coeff3,
const __global numtyp4 *coeff4,
const __global numtyp *cutsq_in,
const __global numtyp* sp_lj_in,
const __global int *dev_nbor,
const __global int *dev_packed,
__global acctyp4 *ans,
__global acctyp *engv,
const int eflag, const int vflag,
const int inum, const int nbor_pitch,
const int t_per_atom, int tablength) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp cutsq[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) {
cutsq[tid]=cutsq_in[tid];
}
acctyp energy=(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();
int tlm1 = tablength - 1;
if (ii<inum) {
const __global int *nbor, *list_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,list_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int iw=ix.w;
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
numtyp factor_lj;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int mtype=itype+jx.w;
int tbindex = tabindex[mtype];
// 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<cutsq[mtype]) {
int itable=0,idx;
numtyp fraction=(numtyp)0;
numtyp value = (numtyp)0;
numtyp force = (numtyp)0;
union_int_float rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & nmask[mtype];
itable >>= nshiftbits[mtype];
if (itable <= tlm1) {
idx = itable + tbindex*tablength;
fraction = (rsq_lookup.f - coeff3[idx].x) * coeff4[idx].w;
value = coeff3[idx].z + fraction*coeff4[idx].z;
force = factor_lj * value;
} else force = (numtyp)0.0;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e = (numtyp)0.0;
if (itable <= tlm1)
e = coeff3[idx].y + fraction*coeff4[idx].y;
energy+=factor_lj*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(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
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