forked from lijiext/lammps
326 lines
11 KiB
Plaintext
326 lines
11 KiB
Plaintext
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// **************************************************************************
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// born_coul_long_cs.cu
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// -------------------
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// Trung Dac Nguyen (Northwestern)
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//
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// Device code for acceleration of the born/coul/long/cs pair style
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//
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// __________________________________________________________________________
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// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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// __________________________________________________________________________
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//
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// begin :
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// email : trung.nguyen@northwestern.edu
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// ***************************************************************************/
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#ifdef NV_KERNEL
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#include "lal_aux_fun1.h"
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#ifndef _DOUBLE_DOUBLE
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texture<float4> pos_tex;
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texture<float> q_tex;
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#else
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texture<int4,1> pos_tex;
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texture<int2> q_tex;
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#endif
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#else
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#define pos_tex x_
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#define q_tex q_
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#endif
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#define B0 (numtyp)-0.1335096380159268
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#define B1 (numtyp)-2.57839507e-1
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#define B2 (numtyp)-1.37203639e-1
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#define B3 (numtyp)-8.88822059e-3
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#define B4 (numtyp)-5.80844129e-3
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#define B5 (numtyp)1.14652755e-1
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#define EPSILON (numtyp)1.0e-20
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#define EPS_EWALD (numtyp)1.0e-6
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#define EPS_EWALD_SQR (numtyp)1.0e-12
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__kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict coeff1,
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const __global numtyp4 *restrict coeff2,
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const int lj_types,
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const __global numtyp *restrict sp_lj_in,
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const __global int *dev_nbor,
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const __global int *dev_packed,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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const int eflag, const int vflag, const int inum,
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const int nbor_pitch,
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const __global numtyp *restrict q_,
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const __global numtyp4 *restrict cutsq_sigma,
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const numtyp cut_coulsq, const numtyp qqrd2e,
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const numtyp g_ewald, const int t_per_atom) {
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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__local numtyp sp_lj[8];
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sp_lj[0]=sp_lj_in[0];
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sp_lj[1]=sp_lj_in[1];
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sp_lj[2]=sp_lj_in[2];
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sp_lj[3]=sp_lj_in[3];
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sp_lj[4]=sp_lj_in[4];
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sp_lj[5]=sp_lj_in[5];
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sp_lj[6]=sp_lj_in[6];
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sp_lj[7]=sp_lj_in[7];
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acctyp energy=(acctyp)0;
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acctyp e_coul=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp virial[6];
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for (int i=0; i<6; i++)
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virial[i]=(acctyp)0;
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if (ii<inum) {
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int nbor, nbor_end;
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int i, numj;
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__local int n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,nbor_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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numtyp qtmp; fetch(qtmp,i,q_tex);
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int itype=ix.w;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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numtyp factor_lj, factor_coul;
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factor_lj = sp_lj[sbmask(j)];
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factor_coul = sp_lj[sbmask(j)+4];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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int jtype=jx.w;
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// Compute r12
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numtyp delx = ix.x-jx.x;
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numtyp dely = ix.y-jx.y;
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numtyp delz = ix.z-jx.z;
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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int mtype=itype*lj_types+jtype;
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if (rsq<cutsq_sigma[mtype].x) { // cutsq
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numtyp forcecoul, forceborn, force, r6inv, prefactor, _erfc;
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numtyp rexp = (numtyp)0.0;
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if (rsq < cut_coulsq) {
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rsq += EPSILON;
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numtyp r2inv = ucl_recip(rsq);
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numtyp r = ucl_rsqrt(r2inv);
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fetch(prefactor,j,q_tex);
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prefactor *= qqrd2e * qtmp;
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if (factor_coul<(numtyp)1.0) {
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numtyp grij = g_ewald * (r+EPS_EWALD);
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numtyp expm2 = ucl_exp(-grij*grij);
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numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
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numtyp u = (numtyp)1.0 - t;
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_erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;
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prefactor /= (r+EPS_EWALD);
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forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2 - ((numtyp)1.0-factor_coul));
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r2inv = ucl_recip(rsq + EPS_EWALD_SQR);
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forcecoul *= r2inv;
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} else {
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numtyp grij = g_ewald * r;
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numtyp expm2 = ucl_exp(-grij*grij);
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numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
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numtyp u = (numtyp)1.0 - t;
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_erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;
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prefactor /= r;
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forcecoul = prefactor*(_erfc + EWALD_F*grij*expm2);
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forcecoul *= r2inv;
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}
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} else forcecoul = (numtyp)0.0;
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numtyp r2inv = ucl_recip(rsq);
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if (rsq < cutsq_sigma[mtype].y) { // cut_ljsq
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numtyp r = ucl_sqrt(rsq);
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rexp = ucl_exp((cutsq_sigma[mtype].z-r)*coeff1[mtype].x);
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r6inv = r2inv*r2inv*r2inv;
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forceborn = (coeff1[mtype].y*r*rexp - coeff1[mtype].z*r6inv
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+ coeff1[mtype].w*r2inv*r6inv)*factor_lj;
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} else forceborn = (numtyp)0.0;
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force = forceborn*r2inv + forcecoul;
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f.x+=delx*force;
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f.y+=dely*force;
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f.z+=delz*force;
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if (eflag>0) {
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if (rsq < cut_coulsq) {
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e_coul += prefactor*_erfc;
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if (factor_coul<(numtyp)1.0)
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e_coul -= ((numtyp)1.0-factor_coul)*prefactor;
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}
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if (rsq < cutsq_sigma[mtype].y) {
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numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv
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+ coeff2[mtype].z*r2inv*r6inv;
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energy+=factor_lj*(e-coeff2[mtype].w);
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}
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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virial[1] += dely*dely*force;
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virial[2] += delz*delz*force;
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virial[3] += delx*dely*force;
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virial[4] += delx*delz*force;
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virial[5] += dely*delz*force;
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}
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}
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} // for nbor
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store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
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vflag,ans,engv);
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} // if ii
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}
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__kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict coeff1_in,
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const __global numtyp4 *restrict coeff2_in,
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const __global numtyp *restrict sp_lj_in,
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const __global int *dev_nbor,
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const __global int *dev_packed,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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const int eflag, const int vflag, const int inum,
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const int nbor_pitch,
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const __global numtyp *restrict q_,
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const __global numtyp4 *restrict cutsq_sigma,
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const numtyp cut_coulsq, const numtyp qqrd2e,
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const numtyp g_ewald, const int t_per_atom) {
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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__local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp sp_lj[8];
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if (tid<8)
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sp_lj[tid]=sp_lj_in[tid];
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if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
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coeff1[tid]=coeff1_in[tid];
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if (eflag>0)
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coeff2[tid]=coeff2_in[tid];
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}
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acctyp energy=(acctyp)0;
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acctyp e_coul=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp virial[6];
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for (int i=0; i<6; i++)
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virial[i]=(acctyp)0;
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__syncthreads();
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if (ii<inum) {
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int nbor, nbor_end;
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int i, numj;
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__local int n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,nbor_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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numtyp qtmp; fetch(qtmp,i,q_tex);
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int iw=ix.w;
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int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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numtyp factor_lj, factor_coul;
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factor_lj = sp_lj[sbmask(j)];
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factor_coul = sp_lj[sbmask(j)+4];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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int mtype=itype+jx.w;
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// Compute r12
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numtyp delx = ix.x-jx.x;
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numtyp dely = ix.y-jx.y;
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numtyp delz = ix.z-jx.z;
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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if (rsq<cutsq_sigma[mtype].x) { // cutsq
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numtyp forcecoul, forceborn, force, r6inv, prefactor, _erfc;
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numtyp rexp = (numtyp)0.0;
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if (rsq < cut_coulsq) {
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rsq += EPSILON;
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numtyp r2inv = ucl_recip(rsq);
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numtyp r = ucl_rsqrt(r2inv);
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fetch(prefactor,j,q_tex);
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prefactor *= qqrd2e * qtmp;
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if (factor_coul<(numtyp)1.0) {
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numtyp grij = g_ewald * (r+EPS_EWALD);
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numtyp expm2 = ucl_exp(-grij*grij);
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numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
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numtyp u = (numtyp)1.0 - t;
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_erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;
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prefactor /= (r+EPS_EWALD);
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forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2 - ((numtyp)1.0-factor_coul));
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r2inv = ucl_recip(rsq + EPS_EWALD_SQR);
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forcecoul *= r2inv;
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} else {
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numtyp grij = g_ewald * r;
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numtyp expm2 = ucl_exp(-grij*grij);
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numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
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numtyp u = (numtyp)1.0 - t;
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_erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;
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prefactor /= r;
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forcecoul = prefactor*(_erfc + EWALD_F*grij*expm2);
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forcecoul *= r2inv;
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}
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} else forcecoul = (numtyp)0.0;
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numtyp r2inv = ucl_recip(rsq);
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if (rsq < cutsq_sigma[mtype].y) { // cut_ljsq
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numtyp r = ucl_sqrt(rsq);
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rexp = ucl_exp((cutsq_sigma[mtype].z-r)*coeff1[mtype].x);
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r6inv = r2inv*r2inv*r2inv;
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forceborn = (coeff1[mtype].y*r*rexp - coeff1[mtype].z*r6inv
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+ coeff1[mtype].w*r2inv*r6inv)*factor_lj;
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} else forceborn = (numtyp)0.0;
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force = forceborn*r2inv + forcecoul;
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f.x+=delx*force;
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f.y+=dely*force;
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f.z+=delz*force;
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if (eflag>0) {
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if (rsq < cut_coulsq) {
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e_coul += prefactor*_erfc;
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if (factor_coul<(numtyp)1.0)
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e_coul -= ((numtyp)1.0-factor_coul)*prefactor;
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}
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if (rsq < cutsq_sigma[mtype].y) {
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numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv
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+ coeff2[mtype].z*r2inv*r6inv;
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energy+=factor_lj*(e-coeff2[mtype].w);
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}
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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virial[1] += dely*dely*force;
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virial[2] += delz*delz*force;
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virial[3] += delx*dely*force;
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virial[4] += delx*delz*force;
|
||
|
|
virial[5] += dely*delz*force;
|
||
|
|
}
|
||
|
|
}
|
||
|
|
|
||
|
|
} // for nbor
|
||
|
|
store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
|
||
|
|
vflag,ans,engv);
|
||
|
|
} // if ii
|
||
|
|
}
|
||
|
|
|