forked from lijiext/lammps
426 lines
13 KiB
Plaintext
426 lines
13 KiB
Plaintext
// **************************************************************************
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// gayberne_lj.cu
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// -------------------
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// W. Michael Brown (ORNL)
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//
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// Device code for Gay-Berne - Lennard-Jones potential acceleration
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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 : brownw@ornl.gov
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// ***************************************************************************/
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#ifdef NV_KERNEL
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#include "lal_ellipsoid_extra.h"
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#endif
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__kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict q,
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const __global numtyp4 *restrict shape,
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const __global numtyp4 *restrict well,
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const __global numtyp *restrict gum,
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const __global numtyp2 *restrict sig_eps,
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const int ntypes,
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const __global numtyp *restrict lshape,
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const __global int *dev_nbor,
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const int stride,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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__global int *restrict err_flag,
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const int eflag, const int vflag,
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const int start, const int inum,
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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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ii+=start;
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__local numtyp sp_lj[4];
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sp_lj[0]=gum[3];
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sp_lj[1]=gum[4];
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sp_lj[2]=gum[5];
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sp_lj[3]=gum[6];
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acctyp energy=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0;
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f.y=(acctyp)0;
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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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const __global int *nbor, *nbor_end;
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int i, numj, n_stride;
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nbor_info_e(dev_nbor,stride,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);
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int itype=ix.w;
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numtyp oner=shape[itype].x;
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numtyp one_well=well[itype].x;
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numtyp factor_lj;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=*nbor;
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factor_lj = sp_lj[sbmask(j)];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex);
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int jtype=jx.w;
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// Compute r12
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numtyp r12[3];
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r12[0] = jx.x-ix.x;
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r12[1] = jx.y-ix.y;
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r12[2] = jx.z-ix.z;
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numtyp ir = gpu_dot3(r12,r12);
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ir = ucl_rsqrt(ir);
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numtyp r = ucl_recip(ir);
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numtyp r12hat[3];
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r12hat[0]=r12[0]*ir;
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r12hat[1]=r12[1]*ir;
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r12hat[2]=r12[2]*ir;
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numtyp a2[9];
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gpu_quat_to_mat_trans(q,j,a2);
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numtyp u_r, dUr[3], eta;
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{ // Compute U_r, dUr, eta, and teta
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// Compute g12
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numtyp g12[9];
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{
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{
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numtyp g2[9];
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gpu_diag_times3(shape[jtype],a2,g12);
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gpu_transpose_times3(a2,g12,g2);
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g12[0]=g2[0]+oner;
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g12[4]=g2[4]+oner;
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g12[8]=g2[8]+oner;
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g12[1]=g2[1];
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g12[2]=g2[2];
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g12[3]=g2[3];
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g12[5]=g2[5];
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g12[6]=g2[6];
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g12[7]=g2[7];
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}
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{ // Compute U_r and dUr
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// Compute kappa
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numtyp kappa[3];
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gpu_mldivide3(g12,r12,kappa,err_flag);
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// -- kappa is now / r
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kappa[0]*=ir;
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kappa[1]*=ir;
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kappa[2]*=ir;
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// energy
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// compute u_r and dUr
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numtyp uslj_rsq;
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{
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// Compute distance of closest approach
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numtyp h12, sigma12;
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sigma12 = gpu_dot3(r12hat,kappa);
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sigma12 = ucl_rsqrt((numtyp)0.5*sigma12);
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h12 = r-sigma12;
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// -- kappa is now ok
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kappa[0]*=r;
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kappa[1]*=r;
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kappa[2]*=r;
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int mtype=fast_mul(ntypes,itype)+jtype;
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numtyp sigma = sig_eps[mtype].x;
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numtyp epsilon = sig_eps[mtype].y;
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numtyp varrho = sigma/(h12+gum[0]*sigma);
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numtyp varrho6 = varrho*varrho*varrho;
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varrho6*=varrho6;
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numtyp varrho12 = varrho6*varrho6;
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u_r = (numtyp)4.0*epsilon*(varrho12-varrho6);
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numtyp temp1 = ((numtyp)2.0*varrho12*varrho-varrho6*varrho)/sigma;
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temp1 = temp1*(numtyp)24.0*epsilon;
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uslj_rsq = temp1*sigma12*sigma12*sigma12*(numtyp)0.5;
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numtyp temp2 = gpu_dot3(kappa,r12hat);
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uslj_rsq = uslj_rsq*ir*ir;
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dUr[0] = temp1*r12hat[0]+uslj_rsq*(kappa[0]-temp2*r12hat[0]);
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dUr[1] = temp1*r12hat[1]+uslj_rsq*(kappa[1]-temp2*r12hat[1]);
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dUr[2] = temp1*r12hat[2]+uslj_rsq*(kappa[2]-temp2*r12hat[2]);
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}
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}
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}
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// Compute eta
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{
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eta = (numtyp)2.0*lshape[itype]*lshape[jtype];
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numtyp det_g12 = gpu_det3(g12);
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eta = ucl_powr(eta/det_g12,gum[1]);
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}
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}
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numtyp chi, dchi[3];
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{ // Compute chi and dchi
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// Compute b12
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numtyp b12[9];
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{
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numtyp b2[9];
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gpu_diag_times3(well[jtype],a2,b12);
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gpu_transpose_times3(a2,b12,b2);
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b12[0]=b2[0]+one_well;
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b12[4]=b2[4]+one_well;
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b12[8]=b2[8]+one_well;
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b12[1]=b2[1];
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b12[2]=b2[2];
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b12[3]=b2[3];
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b12[5]=b2[5];
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b12[6]=b2[6];
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b12[7]=b2[7];
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}
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// compute chi_12
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numtyp iota[3];
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gpu_mldivide3(b12,r12,iota,err_flag);
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// -- iota is now iota/r
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iota[0]*=ir;
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iota[1]*=ir;
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iota[2]*=ir;
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chi = gpu_dot3(r12hat,iota);
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chi = ucl_powr(chi*(numtyp)2.0,gum[2]);
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// -- iota is now ok
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iota[0]*=r;
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iota[1]*=r;
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iota[2]*=r;
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numtyp temp1 = gpu_dot3(iota,r12hat);
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numtyp temp2 = (numtyp)-4.0*ir*ir*gum[2]*ucl_powr(chi,(gum[2]-(numtyp)1.0)/
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gum[2]);
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dchi[0] = temp2*(iota[0]-temp1*r12hat[0]);
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dchi[1] = temp2*(iota[1]-temp1*r12hat[1]);
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dchi[2] = temp2*(iota[2]-temp1*r12hat[2]);
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}
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numtyp temp2 = factor_lj*eta*chi;
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if (eflag>0)
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energy+=u_r*temp2;
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numtyp temp1 = -eta*u_r*factor_lj;
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if (vflag>0) {
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r12[0]*=-1;
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r12[1]*=-1;
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r12[2]*=-1;
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numtyp ft=temp1*dchi[0]-temp2*dUr[0];
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f.x+=ft;
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virial[0]+=r12[0]*ft;
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ft=temp1*dchi[1]-temp2*dUr[1];
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f.y+=ft;
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virial[1]+=r12[1]*ft;
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virial[3]+=r12[0]*ft;
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ft=temp1*dchi[2]-temp2*dUr[2];
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f.z+=ft;
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virial[2]+=r12[2]*ft;
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virial[4]+=r12[0]*ft;
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virial[5]+=r12[1]*ft;
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} else {
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f.x+=temp1*dchi[0]-temp2*dUr[0];
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f.y+=temp1*dchi[1]-temp2*dUr[1];
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f.z+=temp1*dchi[2]-temp2*dUr[2];
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}
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} // for nbor
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store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
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ans,engv);
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} // if ii
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}
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__kernel void k_gayberne_lj(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict lj1,
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const __global numtyp4 *restrict lj3,
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const int lj_types,
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const __global numtyp *restrict gum,
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const int stride,
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const __global int *dev_ij,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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__global int *restrict err_flag,
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const int eflag, const int vflag, const int start,
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const int inum, 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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ii+=start;
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__local numtyp sp_lj[4];
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sp_lj[0]=gum[3];
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sp_lj[1]=gum[4];
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sp_lj[2]=gum[5];
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sp_lj[3]=gum[6];
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acctyp energy=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0;
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f.y=(acctyp)0;
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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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const __global int *nbor, *list_end;
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int i, numj, n_stride;
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nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
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n_stride,list_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex);
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int itype=ix.w;
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numtyp factor_lj;
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*nbor;
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factor_lj = sp_lj[sbmask(j)];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex);
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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 r2inv = delx*delx+dely*dely+delz*delz;
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int ii=itype*lj_types+jtype;
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if (r2inv<lj1[ii].z && lj1[ii].w==SPHERE_SPHERE) {
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r2inv=ucl_recip(r2inv);
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numtyp r6inv = r2inv*r2inv*r2inv;
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numtyp force = r2inv*r6inv*(lj1[ii].x*r6inv-lj1[ii].y);
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force*=factor_lj;
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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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numtyp e=r6inv*(lj3[ii].x*r6inv-lj3[ii].y);
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energy+=factor_lj*(e-lj3[ii].z);
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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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acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
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ans,engv);
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} // if ii
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}
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__kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict lj1_in,
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const __global numtyp4 *restrict lj3_in,
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const __global numtyp *restrict gum,
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const int stride,
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const __global int *dev_ij,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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__global int *restrict err_flag,
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const int eflag, const int vflag,
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const int start, const int inum,
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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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ii+=start;
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__local numtyp sp_lj[4];
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__local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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if (tid<4)
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sp_lj[tid]=gum[tid+3];
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if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
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lj1[tid]=lj1_in[tid];
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if (eflag>0)
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lj3[tid]=lj3_in[tid];
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}
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acctyp energy=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0;
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f.y=(acctyp)0;
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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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const __global int *nbor, *list_end;
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int i, numj, n_stride;
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nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
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n_stride,list_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_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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numtyp factor_lj;
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*nbor;
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factor_lj = sp_lj[sbmask(j)];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex);
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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 r2inv = delx*delx+dely*dely+delz*delz;
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if (r2inv<lj1[mtype].z && lj1[mtype].w==SPHERE_SPHERE) {
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r2inv=ucl_recip(r2inv);
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numtyp r6inv = r2inv*r2inv*r2inv;
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numtyp force = factor_lj*r2inv*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
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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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numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
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energy+=factor_lj*(e-lj3[mtype].z);
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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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acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
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ans,engv);
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} // if ii
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}
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