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lal_dipole_lj_sf.cu
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rLAMMPS lammps
lal_dipole_lj_sf.cu
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// **************************************************************************
// dipole_lj_sf.cu
// -------------------
// Trung Dac Nguyen (ORNL)
//
// Device code for acceleration of the dipole/sf 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;
texture<float> q_tex;
texture<float4> mu_tex;
#else
texture<int4,1> pos_tex;
texture<int2> q_tex;
texture<int4,1> mu_tex;
#endif
#else
#define pos_tex x_
#define q_tex q_
#define mu_tex mu_
#endif
#if (ARCH < 300)
#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid, \
t_per_atom, offset, eflag, vflag, ans, engv) \
if (t_per_atom>1) { \
__local acctyp red_acc[8][BLOCK_PAIR]; \
red_acc[0][tid]=f.x; \
red_acc[1][tid]=f.y; \
red_acc[2][tid]=f.z; \
red_acc[3][tid]=tor.x; \
red_acc[4][tid]=tor.y; \
red_acc[5][tid]=tor.z; \
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]; \
} \
} \
f.x=red_acc[0][tid]; \
f.y=red_acc[1][tid]; \
f.z=red_acc[2][tid]; \
tor.x=red_acc[3][tid]; \
tor.y=red_acc[4][tid]; \
tor.z=red_acc[5][tid]; \
if (eflag>0 || vflag>0) { \
for (int r=0; r<6; r++) \
red_acc[r][tid]=virial[r]; \
red_acc[6][tid]=energy; \
red_acc[7][tid]=ecoul; \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
if (offset < s) { \
for (int r=0; r<8; r++) \
red_acc[r][tid] += red_acc[r][tid+s]; \
} \
} \
for (int r=0; r<6; r++) \
virial[r]=red_acc[r][tid]; \
energy=red_acc[6][tid]; \
ecoul=red_acc[7][tid]; \
} \
} \
if (offset==0) { \
int ei=ii; \
if (eflag>0) { \
engv[ei]=energy*(acctyp)0.5; \
ei+=inum; \
engv[ei]=e_coul*(acctyp)0.5; \
ei+=inum; \
} \
if (vflag>0) { \
for (int i=0; i<6; i++) { \
engv[ei]=virial[i]*(acctyp)0.5; \
ei+=inum; \
} \
} \
ans[ii]=f; \
ans[ii+inum]=tor; \
}
#else
#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid, \
t_per_atom, offset, eflag, vflag, ans, engv) \
if (t_per_atom>1) { \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
f.x += shfl_xor(f.x, s, t_per_atom); \
f.y += shfl_xor(f.y, s, t_per_atom); \
f.z += shfl_xor(f.z, s, t_per_atom); \
tor.x += shfl_xor(tor.x, s, t_per_atom); \
tor.y += shfl_xor(tor.y, s, t_per_atom); \
tor.z += shfl_xor(tor.z, s, t_per_atom); \
energy += shfl_xor(energy, s, t_per_atom); \
e_coul += shfl_xor(e_coul, s, t_per_atom); \
} \
if (vflag>0) { \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
for (int r=0; r<6; r++) \
virial[r] += shfl_xor(virial[r], s, t_per_atom); \
} \
} \
} \
if (offset==0) { \
int ei=ii; \
if (eflag>0) { \
engv[ei]=energy*(acctyp)0.5; \
ei+=inum; \
engv[ei]=e_coul*(acctyp)0.5; \
ei+=inum; \
} \
if (vflag>0) { \
for (int i=0; i<6; i++) { \
engv[ei]=virial[i]*(acctyp)0.5; \
ei+=inum; \
} \
} \
ans[ii]=f; \
ans[ii+inum]=tor; \
}
#endif
__kernel void k_dipole_lj_sf(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_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 __global numtyp4 *restrict mu_,
const __global numtyp *restrict cutsq,
const numtyp qqrd2e, const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__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;
acctyp4 tor;
tor.x=(acctyp)0;
tor.y=(acctyp)0;
tor.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);
numtyp4 mui; fetch4(mui,i,mu_tex); //mu_[i];
int itype=ix.w;
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
numtyp factor_lj, factor_coul;
factor_lj = sp_lj[sbmask(j)];
factor_coul = sp_lj[sbmask(j)+4];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
numtyp qj; fetch(qj,j,q_tex);
numtyp4 muj; fetch4(muj,j,mu_tex); //mu_[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<cutsq[mtype]) {
numtyp r2inv=ucl_recip(rsq);
numtyp force_lj, r6inv;
numtyp rinv, r3inv, r5inv;
numtyp pre1, pre2, pre4;
numtyp pdotp, pidotr, pjdotr;
numtyp presf,afac,bfac,pqfac,qpfac,rcutlj2inv,rcutlj6inv,rcutcoul2inv;
numtyp4 aforcecoul, bforcecoul;
acctyp4 forcecoul, ticoul;
acctyp4 force;
forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
if (rsq < lj1[mtype].z) {
r6inv = r2inv*r2inv*r2inv;
numtyp forceljcut = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y)*r2inv;
rcutlj2inv = ucl_recip(lj1[mtype].z);
rcutlj6inv = rcutlj2inv * rcutlj2inv * rcutlj2inv;
numtyp forceljsf = rcutlj6inv*(lj1[mtype].x*rcutlj6inv-lj1[mtype].y)*rcutlj2inv;
force_lj = factor_lj * (forceljcut - forceljsf);
} else force_lj = (numtyp)0.0;
if (rsq < lj1[mtype].w) {
rinv = ucl_rsqrt(rsq);
rcutcoul2inv = ucl_recip(lj1[mtype].w);
// charge-charge
if (qtmp != (numtyp)0.0 && qj != (numtyp)0.0) {
r3inv = r2inv*rinv;
pre1 = qtmp*qj*rinv*(r2inv-rcutcoul2inv);
forcecoul.x += pre1*delx;
forcecoul.y += pre1*dely;
forcecoul.z += pre1*delz;
}
// dipole-dipole
if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0) {
r3inv = r2inv*rinv;
r5inv = r3inv*r2inv;
pdotp = mui.x*muj.x + mui.y*muj.y + mui.z*muj.z;
pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
afac = (numtyp)1.0 - rsq*rsq * rcutcoul2inv*rcutcoul2inv;
pre1 = afac * (pdotp - (numtyp)3.0*r2inv*pidotr*pjdotr);
aforcecoul.x = pre1*delx;
aforcecoul.y = pre1*dely;
aforcecoul.z = pre1*delz;
bfac = (numtyp)1.0-(numtyp)4.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv)+
(numtyp)3.0*rsq*rsq*rcutcoul2inv*rcutcoul2inv;
presf = (numtyp)2.0*r2inv*pidotr*pjdotr;
bforcecoul.x = bfac * (pjdotr*mui.x+pidotr*muj.x-presf*delx);
bforcecoul.y = bfac * (pjdotr*mui.y+pidotr*muj.y-presf*dely);
bforcecoul.z = bfac * (pjdotr*mui.z+pidotr*muj.z-presf*delz);
forcecoul.x += (numtyp)3.0*r5inv*(aforcecoul.x + bforcecoul.x);
forcecoul.y += (numtyp)3.0*r5inv*(aforcecoul.y + bforcecoul.y);
forcecoul.z += (numtyp)3.0*r5inv*(aforcecoul.z + bforcecoul.z);
pre2 = (numtyp)3.0*bfac*r5inv*pjdotr;
pre4 = -bfac*r3inv;
numtyp crossx = pre4 * (mui.y*muj.z - mui.z*muj.y);
numtyp crossy = pre4 * (mui.z*muj.x - mui.x*muj.z);
numtyp crossz = pre4 * (mui.x*muj.y - mui.y*muj.x);
ticoul.x += crossx + pre2 * (mui.y*delz - mui.z*dely);
ticoul.y += crossy + pre2 * (mui.z*delx - mui.x*delz);
ticoul.z += crossz + pre2 * (mui.x*dely - mui.y*delx);
}
// dipole-charge
if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0) {
r3inv = r2inv*rinv;
r5inv = r3inv*r2inv;
pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
rcutcoul2inv=ucl_recip(lj1[mtype].w);
pre1 = (numtyp)3.0*qj*r5inv * pidotr*((numtyp)1.0-rsq*rcutcoul2inv);
pqfac = (numtyp)1.0 - (numtyp)3.0*rsq*rcutcoul2inv +
(numtyp)2.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv);
pre2 = qj*r3inv * pqfac;
forcecoul.x += pre2*mui.x - pre1*delx;
forcecoul.y += pre2*mui.y - pre1*dely;
forcecoul.z += pre2*mui.z - pre1*delz;
ticoul.x += pre2 * (mui.y*delz - mui.z*dely);
ticoul.y += pre2 * (mui.z*delx - mui.x*delz);
ticoul.z += pre2 * (mui.x*dely - mui.y*delx);
}
// charge-dipole
if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0) {
r3inv = r2inv*rinv;
r5inv = r3inv*r2inv;
pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
rcutcoul2inv=ucl_recip(lj1[mtype].w);
pre1 = (numtyp)3.0*qtmp*r5inv * pjdotr*((numtyp)1.0-rsq*rcutcoul2inv);
qpfac = (numtyp)1.0 - (numtyp)3.0*rsq*rcutcoul2inv +
(numtyp)2.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv);
pre2 = qtmp*r3inv * qpfac;
forcecoul.x += pre1*delx - pre2*muj.x;
forcecoul.y += pre1*dely - pre2*muj.y;
forcecoul.z += pre1*delz - pre2*muj.z;
}
} else {
forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
}
numtyp fq = factor_coul*qqrd2e;
force.x = fq*forcecoul.x + delx*force_lj;
force.y = fq*forcecoul.y + dely*force_lj;
force.z = fq*forcecoul.z + delz*force_lj;
f.x+=force.x;
f.y+=force.y;
f.z+=force.z;
tor.x+=fq*ticoul.x;
tor.y+=fq*ticoul.y;
tor.z+=fq*ticoul.z;
if (eflag>0) {
acctyp e = (acctyp)0.0;
if (rsq < lj1[mtype].w) {
numtyp fac = (numtyp)1.0-ucl_sqrt(rsq*rcutcoul2inv);
e = qtmp*qj*rinv*fac*fac;
if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0)
e += bfac* (r3inv*pdotp - (numtyp)3.0*r5inv*pidotr*pjdotr);
if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0)
e += -qj*r3inv*pidotr * pqfac;
if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0)
e += qtmp*r3inv*pjdotr * qpfac;
e *= fq;
} else e = (acctyp)0.0;
e_coul += e;
if (rsq < lj1[mtype].z) {
e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y) +
rcutlj6inv*((numtyp)6.0*lj3[mtype].x*rcutlj6inv -
(numtyp)3.0*lj3[mtype].y)*rsq*rcutlj2inv +
rcutlj6inv*((numtyp)(-7.0)*lj3[mtype].x*rcutlj6inv +
(numtyp)4.0*lj3[mtype].y);
energy+=factor_lj*e;
}
}
if (vflag>0) {
virial[0] += delx*force.x;
virial[1] += dely*force.y;
virial[2] += delz*force.z;
virial[3] += delx*force.y;
virial[4] += delx*force.z;
virial[5] += dely*force.z;
}
}
} // for nbor
store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
vflag,ans,engv);
} // if ii
}
__kernel void k_dipole_lj_sf_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 __global numtyp *restrict q_,
const __global numtyp4 *restrict mu_,
const __global numtyp *restrict _cutsq,
const numtyp qqrd2e,
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 cutsq[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];
cutsq[tid]=_cutsq[tid];
if (eflag>0)
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;
acctyp4 tor;
tor.x=(acctyp)0;
tor.y=(acctyp)0;
tor.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);
numtyp4 mui; fetch4(mui,i,mu_tex); //mu_[i];
int iw=ix.w;
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
numtyp factor_lj, factor_coul;
factor_lj = sp_lj[sbmask(j)];
factor_coul = sp_lj[sbmask(j)+4];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
numtyp qj; fetch(qj,j,q_tex);
numtyp4 muj; fetch4(muj,j,mu_tex); //mu_[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<cutsq[mtype]) {
numtyp r2inv=ucl_recip(rsq);
numtyp force_lj, r6inv;
numtyp rinv, r3inv, r5inv;
numtyp pre1, pre2, pre4;
numtyp pdotp, pidotr, pjdotr;
numtyp presf,afac,bfac,pqfac,qpfac,rcutlj2inv,rcutlj6inv,rcutcoul2inv;
numtyp4 aforcecoul, bforcecoul;
acctyp4 forcecoul, ticoul;
acctyp4 force;
forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
if (rsq < lj1[mtype].z) {
r6inv = r2inv*r2inv*r2inv;
numtyp forceljcut = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y)*r2inv;
rcutlj2inv = ucl_recip(lj1[mtype].z);
rcutlj6inv = rcutlj2inv * rcutlj2inv * rcutlj2inv;
numtyp forceljsf = rcutlj6inv*(lj1[mtype].x*rcutlj6inv-lj1[mtype].y)*rcutlj2inv;
force_lj = factor_lj * (forceljcut - forceljsf);
} else force_lj = (numtyp)0.0;
if (rsq < lj1[mtype].w) {
rinv = ucl_rsqrt(rsq);
rcutcoul2inv = ucl_recip(lj1[mtype].w);
// charge-charge
if (qtmp != (numtyp)0.0 && qj != (numtyp)0.0) {
r3inv = r2inv*rinv;
pre1 = qtmp*qj*rinv*(r2inv-rcutcoul2inv);
forcecoul.x += pre1*delx;
forcecoul.y += pre1*dely;
forcecoul.z += pre1*delz;
}
// dipole-dipole
if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0) {
r3inv = r2inv*rinv;
r5inv = r3inv*r2inv;
pdotp = mui.x*muj.x + mui.y*muj.y + mui.z*muj.z;
pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
afac = (numtyp)1.0 - rsq*rsq * rcutcoul2inv*rcutcoul2inv;
pre1 = afac * (pdotp - (numtyp)3.0*r2inv*pidotr*pjdotr);
aforcecoul.x = pre1*delx;
aforcecoul.y = pre1*dely;
aforcecoul.z = pre1*delz;
bfac = (numtyp)1.0-(numtyp)4.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv)+
(numtyp)3.0*rsq*rsq*rcutcoul2inv*rcutcoul2inv;
presf = (numtyp)2.0*r2inv*pidotr*pjdotr;
bforcecoul.x = bfac * (pjdotr*mui.x+pidotr*muj.x-presf*delx);
bforcecoul.y = bfac * (pjdotr*mui.y+pidotr*muj.y-presf*dely);
bforcecoul.z = bfac * (pjdotr*mui.z+pidotr*muj.z-presf*delz);
forcecoul.x += (numtyp)3.0*r5inv*(aforcecoul.x + bforcecoul.x);
forcecoul.y += (numtyp)3.0*r5inv*(aforcecoul.y + bforcecoul.y);
forcecoul.z += (numtyp)3.0*r5inv*(aforcecoul.z + bforcecoul.z);
pre2 = (numtyp)3.0*bfac*r5inv*pjdotr;
pre4 = -bfac*r3inv;
numtyp crossx = pre4 * (mui.y*muj.z - mui.z*muj.y);
numtyp crossy = pre4 * (mui.z*muj.x - mui.x*muj.z);
numtyp crossz = pre4 * (mui.x*muj.y - mui.y*muj.x);
ticoul.x += crossx + pre2 * (mui.y*delz - mui.z*dely);
ticoul.y += crossy + pre2 * (mui.z*delx - mui.x*delz);
ticoul.z += crossz + pre2 * (mui.x*dely - mui.y*delx);
}
// dipole-charge
if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0) {
r3inv = r2inv*rinv;
r5inv = r3inv*r2inv;
pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
pre1 = (numtyp)3.0*qj*r5inv * pidotr*((numtyp)1.0-rsq*rcutcoul2inv);
pqfac = (numtyp)1.0 - (numtyp)3.0*rsq*rcutcoul2inv +
(numtyp)2.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv);
pre2 = qj*r3inv * pqfac;
forcecoul.x += pre2*mui.x - pre1*delx;
forcecoul.y += pre2*mui.y - pre1*dely;
forcecoul.z += pre2*mui.z - pre1*delz;
ticoul.x += pre2 * (mui.y*delz - mui.z*dely);
ticoul.y += pre2 * (mui.z*delx - mui.x*delz);
ticoul.z += pre2 * (mui.x*dely - mui.y*delx);
}
// charge-dipole
if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0) {
r3inv = r2inv*rinv;
r5inv = r3inv*r2inv;
pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
pre1 = (numtyp)3.0*qtmp*r5inv * pjdotr*((numtyp)1.0-rsq*rcutcoul2inv);
qpfac = (numtyp)1.0 - (numtyp)3.0*rsq*rcutcoul2inv +
(numtyp)2.0*rsq*ucl_sqrt(rsq)*rcutcoul2inv*ucl_sqrt(rcutcoul2inv);
pre2 = qtmp*r3inv * qpfac;
forcecoul.x += pre1*delx - pre2*muj.x;
forcecoul.y += pre1*dely - pre2*muj.y;
forcecoul.z += pre1*delz - pre2*muj.z;
}
} else {
forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
}
numtyp fq = factor_coul*qqrd2e;
force.x = fq*forcecoul.x + delx*force_lj;
force.y = fq*forcecoul.y + dely*force_lj;
force.z = fq*forcecoul.z + delz*force_lj;
f.x+=force.x;
f.y+=force.y;
f.z+=force.z;
tor.x+=fq*ticoul.x;
tor.y+=fq*ticoul.y;
tor.z+=fq*ticoul.z;
if (eflag>0) {
acctyp e = (acctyp)0.0;
if (rsq < lj1[mtype].w) {
numtyp fac = (numtyp)1.0-ucl_sqrt(rsq*rcutcoul2inv);
e = qtmp*qj*rinv*fac*fac;
if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0)
e += bfac* (r3inv*pdotp - (numtyp)3.0*r5inv*pidotr*pjdotr);
if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0)
e += -qj*r3inv*pidotr * pqfac;
if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0)
e += qtmp*r3inv*pjdotr * qpfac;
e *= fq;
} else e = (acctyp)0.0;
e_coul += e;
if (rsq < lj1[mtype].z) {
e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y) +
rcutlj6inv*((numtyp)6.0*lj3[mtype].x*rcutlj6inv -
(numtyp)3.0*lj3[mtype].y)*rsq*rcutlj2inv +
rcutlj6inv*((numtyp)(-7.0)*lj3[mtype].x*rcutlj6inv +
(numtyp)4.0*lj3[mtype].y);
energy+=factor_lj*e;
}
}
if (vflag>0) {
virial[0] += delx*force.x;
virial[1] += dely*force.y;
virial[2] += delz*force.z;
virial[3] += delx*force.y;
virial[4] += delx*force.z;
virial[5] += dely*force.z;
}
}
} // for nbor
store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
vflag,ans,engv);
} // if ii
}
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