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rLAMMPS lammps
lal_eam_lj.cu
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// **************************************************************************
// lal_eam_lj.cu
// -------------------
// Trung Dac Nguyen, W. Michael Brown (ORNL)
//
// Device code for acceleration of the eam/lj pair style
//
// __________________________________________________________________________
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
// begin :
// email : brownw@ornl.gov nguyentd@ornl.gov
// ***************************************************************************/
#ifdef NV_KERNEL
#include "lal_aux_fun1.h"
texture<float4> pos_tex;
texture<float> fp_tex;
texture<float4> rhor_sp1_tex;
texture<float4> rhor_sp2_tex;
texture<float4> frho_sp1_tex;
texture<float4> frho_sp2_tex;
texture<float4> z2r_sp1_tex;
texture<float4> z2r_sp2_tex;
#ifdef _DOUBLE_DOUBLE
ucl_inline double4 fetch_rhor_sp1(const int& i, const double4 *rhor_spline1) {
return rhor_spline1[i];
}
ucl_inline double4 fetch_rhor_sp2(const int& i, const double4 *rhor_spline2) {
return rhor_spline2[i];
}
ucl_inline double4 fetch_frho_sp1(const int& i, const double4 *frho_spline1) {
return frho_spline1[i];
}
ucl_inline double4 fetch_frho_sp2(const int& i, const double4 *frho_spline2) {
return frho_spline2[i];
}
ucl_inline double4 fetch_z2r_sp1(const int& i, const double4 *z2r_spline1) {
return z2r_spline1[i];
}
ucl_inline double4 fetch_z2r_sp2(const int& i, const double4 *z2r_spline2) {
return z2r_spline2[i];
}
#endif
#ifndef _DOUBLE_DOUBLE
ucl_inline float4 fetch_pos(const int& i, const float4 *pos)
{ return tex1Dfetch(pos_tex, i); }
ucl_inline float fetch_q(const int& i, const float *fp)
{ return tex1Dfetch(fp_tex, i); }
ucl_inline float4 fetch_rhor_sp1(const int& i, const float4 *rhor_spline1)
{ return tex1Dfetch(rhor_sp1_tex, i); }
ucl_inline float4 fetch_rhor_sp2(const int& i, const float4 *rhor_spline2)
{ return tex1Dfetch(rhor_sp2_tex, i); }
ucl_inline float4 fetch_frho_sp1(const int& i, const float4 *frho_spline1)
{ return tex1Dfetch(frho_sp1_tex, i); }
ucl_inline float4 fetch_frho_sp2(const int& i, const float4 *frho_spline2)
{ return tex1Dfetch(frho_sp2_tex, i); }
ucl_inline float4 fetch_z2r_sp1(const int& i, const float4 *z2r_spline1)
{ return tex1Dfetch(z2r_sp1_tex, i); }
ucl_inline float4 fetch_z2r_sp2(const int& i, const float4 *z2r_spline2)
{ return tex1Dfetch(z2r_sp2_tex, i); }
#endif
#endif
#define MIN(A,B) ((A) < (B) ? (A) : (B))
#define MAX(A,B) ((A) > (B) ? (A) : (B))
#define store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset, \
eflag,vflag,engv,rdrho,nrho,i) \
if (t_per_atom>1) { \
__local acctyp red_acc[BLOCK_PAIR]; \
red_acc[tid]=rho; \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
if (offset < s) \
red_acc[tid] += red_acc[tid+s]; \
} \
rho=red_acc[tid]; \
} \
if (offset==0) { \
numtyp p = rho*rdrho + (numtyp)1.0; \
int m=p; \
m = MAX(1,MIN(m,nrho-1)); \
p -= m; \
p = MIN(p,(numtyp)1.0); \
int index = type2frho[itype]*(nrho+1)+m; \
numtyp4 coeff = fetch_frho_sp1(index, frho_spline1); \
numtyp fp = (coeff.x*p + coeff.y)*p + coeff.z; \
fp_[i]=fp; \
if (eflag>0) { \
coeff = fetch_frho_sp2(index, frho_spline2); \
energy = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w; \
engv[ii]=(acctyp)2.0*energy; \
} \
}
#define store_answers_eam(f, energy, virial, ii, inum, tid, t_per_atom, \
offset, elag, 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]=energy; \
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]; \
energy=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) { \
if (eflag>0) { \
engv[ii]+=energy; \
engv+=inum; \
} \
if (vflag>0) { \
for (int i=0; i<6; i++) { \
engv[ii]=virial[i]; \
engv+=inum; \
} \
} \
ans[ii]=f; \
}
__kernel void kernel_energy(__global numtyp4 *x_,
__global int2 *type2rhor_z2r, __global int *type2frho,
__global numtyp4 *rhor_spline2, __global numtyp4 *frho_spline1,
__global numtyp4 *frho_spline2,
__global int *dev_nbor, __global int *dev_packed,
__global numtyp *fp_,
__global acctyp *engv, const int eflag,
const int inum, const int nbor_pitch,
const int ntypes, const numtyp cutforcesq,
const numtyp rdr, const numtyp rdrho,
const int nrho, const int nr,
const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
acctyp rho = (acctyp)0;
acctyp energy = (acctyp)0;
if (ii<inum) {
__global int *nbor, *list_end;
int i, numj, n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,list_end,nbor);
numtyp4 ix=fetch_pos(i,x_); //x_[i];
int itype=ix.w;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
j &= NEIGHMASK;
numtyp4 jx=fetch_pos(j,x_); //x_[j];
int jtype=jx.w;
// hard-code for pair 2-2 to be eam
if (itype != 2 || jtype != 2) continue;
// 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<cutforcesq) {
numtyp p = ucl_sqrt(rsq)*rdr + (numtyp)1.0;
int m=p;
m = MIN(m,nr-1);
p -= m;
p = MIN(p,(numtyp)1.0);
int mtypep = jtype*ntypes+itype;
int index = type2rhor_z2r[mtypep].x*(nr+1)+m;
numtyp4 coeff = fetch_rhor_sp2(index, rhor_spline2);
rho += ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
}
} // for nbor
store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
eflag,vflag,engv,rdrho,nrho,i);
} // if ii
}
__kernel void kernel_energy_fast(__global numtyp4 *x_,
__global int2 *type2rhor_z2r_in, __global int *type2frho_in,
__global numtyp4 *rhor_spline2, __global numtyp4 *frho_spline1,
__global numtyp4 *frho_spline2,
__global int *dev_nbor, __global int *dev_packed,
__global numtyp *fp_,
__global acctyp *engv, const int eflag,
const int inum, const int nbor_pitch,
const int ntypes, const numtyp cutforcesq,
const numtyp rdr, const numtyp rdrho,
const int nrho, const int nr,
const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local int2 type2rhor_z2r[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local int type2frho[MAX_SHARED_TYPES];
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
type2rhor_z2r[tid]=type2rhor_z2r_in[tid];
}
if (tid<MAX_SHARED_TYPES) {
type2frho[tid]=type2frho_in[tid];
}
acctyp rho = (acctyp)0;
acctyp energy = (acctyp)0;
__syncthreads();
if (ii<inum) {
__global int *nbor, *list_end;
int i, numj, n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,list_end,nbor);
numtyp4 ix=fetch_pos(i,x_); //x_[i];
int itype=ix.w;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
j &= NEIGHMASK;
numtyp4 jx=fetch_pos(j,x_); //x_[j];
// hard-code for pair 2-2 to be eam
if (itype != 2 || jx.w != 2) continue;
// 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<cutforcesq) {
numtyp p = ucl_sqrt(rsq)*rdr + (numtyp)1.0;
int m=p;
m = MIN(m,nr-1);
p -= m;
p = MIN(p,(numtyp)1.0);
int jtype=fast_mul((int)MAX_SHARED_TYPES,jx.w);
int mtypep = jtype+itype;
int index = type2rhor_z2r[mtypep].x*(nr+1)+m;
numtyp4 coeff = fetch_rhor_sp2(index, rhor_spline2);
rho += ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
}
} // for nbor
store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
eflag,vflag,engv,rdrho,nrho,i);
} // if ii
}
__kernel void kernel_pair(__global numtyp4 *x_, __global numtyp *fp_,
__global int2 *type2rhor_z2r,
__global numtyp4 *rhor_spline1,
__global numtyp4 *z2r_spline1,
__global numtyp4 *z2r_spline2,
__global numtyp4 *lj1,
__global numtyp4* lj3,
__global numtyp *sp_lj_in,
__global int *dev_nbor, __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 ntypes, const numtyp cutforcesq,
const numtyp rdr, const int nr,
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;
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) {
__global int *nbor, *list_end;
int i, numj, n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,list_end,nbor);
numtyp4 ix=fetch_pos(i,x_); //x_[i];
numtyp ifp=fetch_q(i,fp_); //fp_[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=fetch_pos(j,x_); //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*ntypes+jtype;
if (rsq<cutforcesq && itype==2 && jtype==2) {
numtyp r = ucl_sqrt(rsq);
numtyp p = r*rdr + (numtyp)1.0;
int m=p;
m = MIN(m,nr-1);
p -= m;
p = MIN(p,(numtyp)1.0);
int index = type2rhor_z2r[mtype].x*(nr+1)+m;
numtyp4 coeff = fetch_rhor_sp1(index, rhor_spline1);
numtyp rhoip = (coeff.x*p + coeff.y)*p + coeff.z;
int mtypep = jtype*ntypes+itype;
index = type2rhor_z2r[mtypep].x*(nr+1)+m;
coeff = fetch_rhor_sp1(index, rhor_spline1);
numtyp rhojp = (coeff.x*p + coeff.y)*p + coeff.z;
index = type2rhor_z2r[mtype].y*(nr+1)+m;
coeff = fetch_z2r_sp1(index, z2r_spline1);
numtyp z2p = (coeff.x*p + coeff.y)*p + coeff.z;
coeff = fetch_z2r_sp2(index, z2r_spline2);
numtyp z2 = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
numtyp recip = ucl_recip(r);
numtyp phi = z2*recip;
numtyp phip = z2p*recip - phi*recip;
numtyp psip = ifp*rhojp + fetch_q(j,fp_)*rhoip + phip;
numtyp force = -psip*recip;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
energy += phi;
}
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;
}
} else if (rsq<lj1[mtype].z && (itype!=2 || jtype !=2)) {
numtyp r2inv, r6inv;
r2inv=ucl_recip(rsq);
r6inv = r2inv*r2inv*r2inv;
numtyp force = factor_lj*r2inv*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
energy+=factor_lj*(e-lj3[mtype].z);
}
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_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
__kernel void kernel_pair_fast(__global numtyp4 *x_, __global numtyp *fp_,
__global int2 *type2rhor_z2r_in,
__global numtyp4 *rhor_spline1,
__global numtyp4 *z2r_spline1,
__global numtyp4 *z2r_spline2,
__global numtyp4 *lj1_in,
__global numtyp4* lj3_in,
__global numtyp *sp_lj_in,
__global int *dev_nbor, __global int *dev_packed,
__global acctyp4 *ans, __global acctyp *engv,
const int eflag, const int vflag, const int inum,
const int nbor_pitch,
const numtyp cutforcesq,
const numtyp rdr, const int nr,
const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__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 (eflag>0)
lj3[tid]=lj3_in[tid];
}
__local int2 type2rhor_z2r[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
type2rhor_z2r[tid]=type2rhor_z2r_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();
if (ii<inum) {
__global int *nbor, *list_end;
int i, numj, n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,list_end,nbor);
numtyp4 ix=fetch_pos(i,x_); //x_[i];
numtyp ifp=fetch_q(i,fp_); //fp_[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=fetch_pos(j,x_); //x_[j];
int jw=jx.w;
int jtype=fast_mul((int)MAX_SHARED_TYPES,jw);
// 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+jw;
if (rsq<cutforcesq && iw==2 && jw==2) {
numtyp r = ucl_sqrt(rsq);
numtyp p = r*rdr + (numtyp)1.0;
int m=p;
m = MIN(m,nr-1);
p -= m;
p = MIN(p,(numtyp)1.0);
int index = type2rhor_z2r[mtype].x*(nr+1)+m;
numtyp4 coeff = fetch_rhor_sp1(index, rhor_spline1);
numtyp rhoip = (coeff.x*p + coeff.y)*p + coeff.z;
int mtypep = jtype+iw;
index = type2rhor_z2r[mtypep].x*(nr+1)+m;
coeff = fetch_rhor_sp1(index, rhor_spline1);
numtyp rhojp = (coeff.x*p + coeff.y)*p + coeff.z;
index = type2rhor_z2r[mtype].y*(nr+1)+m;
coeff = fetch_z2r_sp1(index, z2r_spline1);
numtyp z2p = (coeff.x*p + coeff.y)*p + coeff.z;
coeff = fetch_z2r_sp2(index, z2r_spline2);
numtyp z2 = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
numtyp recip = ucl_recip(r);
numtyp phi = z2*recip;
numtyp phip = z2p*recip - phi*recip;
numtyp psip = ifp*rhojp + fetch_q(j,fp_)*rhoip + phip;
numtyp force = -psip*recip;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
energy += phi;
}
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;
}
} else if (rsq<lj1[mtype].z && (iw!=2 || jw !=2)) {
numtyp r2inv, r6inv;
r2inv=ucl_recip(rsq);
r6inv = r2inv*r2inv*r2inv;
numtyp force = factor_lj*r2inv*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
energy+=factor_lj*(e-lj3[mtype].z);
}
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_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
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