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lammps/lib/gpu/cg_cmm_long.cu
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cg_cmm_long.cu
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// **************************************************************************
// cg_cmm_long.cu
// -------------------
// W. Michael Brown (ORNL)
//
// Device code for acceleration of the cg/cmm/coul/long pair style
//
// __________________________________________________________________________
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
// begin :
// email : brownw@ornl.gov
// ***************************************************************************/
#ifdef NV_KERNEL
#include "preprocessor.h"
texture<float4> pos_tex;
texture<float> q_tex;
#ifndef _DOUBLE_DOUBLE
__inline float4 fetch_pos(const int& i, const float4 *pos)
{ return tex1Dfetch(pos_tex, i); }
__inline float fetch_q(const int& i, const float *q)
{ return tex1Dfetch(q_tex, i); }
#endif
#endif
__kernel void kernel_pair(__global numtyp4 *x_, __global numtyp4 *lj1,
__global numtyp4* lj3, const int lj_types,
__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, __global numtyp *q_ ,
const numtyp cut_coulsq, const numtyp qqrd2e,
const numtyp g_ewald, const int t_per_atom) {
int tid=THREAD_ID_X;
int ii=mul24((int)BLOCK_ID_X,(int)(BLOCK_SIZE_X)/t_per_atom);
ii+=tid/t_per_atom;
int offset=tid%t_per_atom;
__local numtyp sp_lj[8];
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];
sp_lj[4]=sp_lj_in[4];
sp_lj[5]=sp_lj_in[5];
sp_lj[6]=sp_lj_in[6];
sp_lj[7]=sp_lj_in[7];
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) {
__global int *nbor=dev_nbor+ii;
int i=*nbor;
nbor+=nbor_pitch;
int numj=*nbor;
nbor+=nbor_pitch;
int n_stride;
__global int *list_end;
if (dev_nbor==dev_packed) {
list_end=nbor+mul24(numj,nbor_pitch);
nbor+=mul24(offset,nbor_pitch);
n_stride=mul24(t_per_atom,nbor_pitch);
} else {
nbor=dev_packed+*nbor;
list_end=nbor+numj;
n_stride=t_per_atom;
nbor+=offset;
}
numtyp4 ix=fetch_pos(i,x_); //x_[i];
numtyp qtmp=fetch_q(i,q_);
int itype=ix.w;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
numtyp factor_lj, factor_coul;
factor_lj = sp_lj[sbmask(j)];
factor_coul = (numtyp)1.0-sp_lj[sbmask(j)+4];
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*lj_types+jtype;
if (rsq<lj1[mtype].x) {
numtyp forcecoul, force_lj, force, inv1, inv2, prefactor, _erfc;
numtyp r2inv=(numtyp)1.0/rsq;
if (rsq < lj1[mtype].y) {
if (lj3[mtype].x == (numtyp)2) {
inv1=r2inv*r2inv;
inv2=inv1*inv1;
} else if (lj3[mtype].x == (numtyp)1) {
inv2=r2inv*sqrt(r2inv);
inv1=inv2*inv2;
} else {
inv1=r2inv*r2inv*r2inv;
inv2=inv1;
}
force_lj = factor_lj*inv1*(lj1[mtype].z*inv2-lj1[mtype].w);
} else
force_lj = (numtyp)0.0;
if (rsq < cut_coulsq) {
numtyp r = sqrt(rsq);
numtyp grij = g_ewald * r;
numtyp expm2 = exp(-grij*grij);
numtyp t = (numtyp)1.0 / ((numtyp)1.0 + EWALD_P*grij);
_erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
prefactor = qqrd2e * qtmp*fetch_q(j,q_)/r;
forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul);
} else
forcecoul = (numtyp)0.0;
force = (force_lj + forcecoul) * r2inv;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (rsq < cut_coulsq)
e_coul += prefactor*(_erfc-factor_coul);
if (rsq < lj1[mtype].y) {
energy += factor_lj*inv1*(lj3[mtype].y*inv2-lj3[mtype].z)-
lj3[mtype].w;
}
}
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
} // if ii
// Reduce answers
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;
red_acc[4][tid]=e_coul;
for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
if (offset < s) {
for (int r=0; r<5; 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];
e_coul=red_acc[4][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];
}
}
// Store answers
if (ii<inum && offset==0) {
__global acctyp *ap1=engv+ii;
if (eflag>0) {
*ap1=energy;
ap1+=inum;
*ap1=e_coul;
ap1+=inum;
}
if (vflag>0) {
for (int i=0; i<6; i++) {
*ap1=virial[i];
ap1+=inum;
}
}
ans[ii]=f;
} // if ii
}
__kernel void kernel_pair_fast(__global numtyp4 *x_, __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, __global numtyp *q_,
const numtyp cut_coulsq, const numtyp qqrd2e,
const numtyp g_ewald, const int t_per_atom) {
int tid=THREAD_ID_X;
int ii=mul24((int)BLOCK_ID_X,(int)(BLOCK_SIZE_X)/t_per_atom);
ii+=tid/t_per_atom;
int offset=tid%t_per_atom;
__local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp sp_lj[8];
if (tid<8)
sp_lj[tid]=sp_lj_in[tid];
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
lj1[tid]=lj1_in[tid];
lj3[tid]=lj3_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) {
__global int *nbor=dev_nbor+ii;
int i=*nbor;
nbor+=nbor_pitch;
int numj=*nbor;
nbor+=nbor_pitch;
int n_stride;
__global int *list_end;
if (dev_nbor==dev_packed) {
list_end=nbor+mul24(numj,nbor_pitch);
nbor+=mul24(offset,nbor_pitch);
n_stride=mul24(t_per_atom,nbor_pitch);
} else {
nbor=dev_packed+*nbor;
list_end=nbor+numj;
n_stride=t_per_atom;
nbor+=offset;
}
numtyp4 ix=fetch_pos(i,x_); //x_[i];
numtyp qtmp=fetch_q(i,q_);
int iw=ix.w;
int itype=mul24((int)MAX_SHARED_TYPES,iw);
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
numtyp factor_lj, factor_coul;
factor_lj = sp_lj[sbmask(j)];
factor_coul = (numtyp)1.0-sp_lj[sbmask(j)+4];
j &= NEIGHMASK;
numtyp4 jx=fetch_pos(j,x_); //x_[j];
int mtype=itype+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;
if (rsq<lj1[mtype].x) {
numtyp forcecoul, force_lj, force, inv1, inv2, prefactor, _erfc;
numtyp r2inv=(numtyp)1.0/rsq;
if (rsq < lj1[mtype].y) {
if (lj3[mtype].x == (numtyp)2) {
inv1=r2inv*r2inv;
inv2=inv1*inv1;
} else if (lj3[mtype].x == (numtyp)1) {
inv2=r2inv*sqrt(r2inv);
inv1=inv2*inv2;
} else {
inv1=r2inv*r2inv*r2inv;
inv2=inv1;
}
force_lj = factor_lj*inv1*(lj1[mtype].z*inv2-lj1[mtype].w);
} else
force_lj = (numtyp)0.0;
if (rsq < cut_coulsq) {
numtyp r = sqrt(rsq);
numtyp grij = g_ewald * r;
numtyp expm2 = exp(-grij*grij);
numtyp t = (numtyp)1.0 / ((numtyp)1.0 + EWALD_P*grij);
_erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
prefactor = qqrd2e * qtmp*fetch_q(j,q_)/r;
forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul);
} else
forcecoul = (numtyp)0.0;
force = (force_lj + forcecoul) * r2inv;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (rsq < cut_coulsq)
e_coul += prefactor*(_erfc-factor_coul);
if (rsq < lj1[mtype].y) {
energy += factor_lj*inv1*(lj3[mtype].y*inv2-lj3[mtype].z)-
lj3[mtype].w;
}
}
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
} // if ii
// Reduce answers
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;
red_acc[4][tid]=e_coul;
for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
if (offset < s) {
for (int r=0; r<5; 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];
e_coul=red_acc[4][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];
}
}
// Store answers
if (ii<inum && offset==0) {
__global acctyp *ap1=engv+ii;
if (eflag>0) {
*ap1=energy;
ap1+=inum;
*ap1=e_coul;
ap1+=inum;
}
if (vflag>0) {
for (int i=0; i<6; i++) {
*ap1=virial[i];
ap1+=inum;
}
}
ans[ii]=f;
} // if ii*/
}
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