2011-12-03 00:02:36 +08:00
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// **************************************************************************
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// re_squared_lj.cu
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// -------------------
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// W. Michael Brown
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//
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// Device code for RE-Squared - 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 : Fri May 06 2011
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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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2012-09-21 23:57:23 +08:00
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#if (ARCH < 300)
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#define store_answers_rt(f, tor, energy, virial, ii, astride, tid, \
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t_per_atom, offset, eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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__local acctyp red_acc[7][BLOCK_PAIR]; \
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red_acc[0][tid]=f.x; \
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red_acc[1][tid]=f.y; \
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red_acc[2][tid]=f.z; \
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red_acc[3][tid]=tor.x; \
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red_acc[4][tid]=tor.y; \
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red_acc[5][tid]=tor.z; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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f.x=red_acc[0][tid]; \
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f.y=red_acc[1][tid]; \
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f.z=red_acc[2][tid]; \
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tor.x=red_acc[3][tid]; \
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tor.y=red_acc[4][tid]; \
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tor.z=red_acc[5][tid]; \
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if (eflag>0 || vflag>0) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid]=virial[r]; \
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red_acc[6][tid]=energy; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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for (int r=0; r<7; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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for (int r=0; r<6; r++) \
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virial[r]=red_acc[r][tid]; \
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energy=red_acc[6][tid]; \
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} \
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} \
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if (offset==0) { \
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__global acctyp *ap1=engv+ii; \
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if (eflag>0) { \
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*ap1+=energy; \
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ap1+=astride; \
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} \
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if (vflag>0) { \
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for (int i=0; i<6; i++) { \
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*ap1+=virial[i]; \
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ap1+=astride; \
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} \
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} \
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acctyp4 old=ans[ii]; \
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old.x+=f.x; \
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old.y+=f.y; \
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old.z+=f.z; \
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ans[ii]=old; \
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old=ans[ii+astride]; \
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old.x+=tor.x; \
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old.y+=tor.y; \
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old.z+=tor.z; \
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ans[ii+astride]=old; \
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}
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#else
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#define store_answers_rt(f, tor, energy, virial, ii, astride, tid, \
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t_per_atom, offset, eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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f.x += shfl_xor(f.x, s, t_per_atom); \
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f.y += shfl_xor(f.y, s, t_per_atom); \
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f.z += shfl_xor(f.z, s, t_per_atom); \
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tor.x += shfl_xor(tor.x, s, t_per_atom); \
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tor.y += shfl_xor(tor.y, s, t_per_atom); \
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tor.z += shfl_xor(tor.z, s, t_per_atom); \
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energy += shfl_xor(energy, s, t_per_atom); \
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} \
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if (vflag>0) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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for (int r=0; r<6; r++) \
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virial[r] += shfl_xor(virial[r], s, t_per_atom); \
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} \
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} \
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} \
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if (offset==0) { \
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__global acctyp *ap1=engv+ii; \
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if (eflag>0) { \
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*ap1+=energy; \
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ap1+=astride; \
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} \
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if (vflag>0) { \
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for (int i=0; i<6; i++) { \
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*ap1+=virial[i]; \
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ap1+=astride; \
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} \
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} \
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acctyp4 old=ans[ii]; \
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old.x+=f.x; \
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old.y+=f.y; \
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old.z+=f.z; \
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ans[ii]=old; \
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old=ans[ii+astride]; \
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old.x+=tor.x; \
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old.y+=tor.y; \
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old.z+=tor.z; \
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ans[ii+astride]=old; \
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}
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#endif
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__kernel void k_resquared_ellipsoid_sphere(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 splj,
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const __global numtyp2 *restrict sig_eps,
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const int ntypes,
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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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const int astride,
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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 inum,
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const int t_per_atom) {
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2011-12-03 00:02:36 +08:00
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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[4];
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sp_lj[0]=splj[0];
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sp_lj[1]=splj[1];
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sp_lj[2]=splj[2];
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sp_lj[3]=splj[3];
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__local numtyp b_alpha, cr60, solv_f_a, solv_f_r;
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b_alpha=(numtyp)45.0/(numtyp)56.0;
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cr60=ucl_cbrt((numtyp)60.0);
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solv_f_a = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
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solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
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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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acctyp4 tor;
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tor.x=(acctyp)0;
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tor.y=(acctyp)0;
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tor.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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2012-09-21 23:57:23 +08:00
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const __global int *nbor, *nbor_end;
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2011-12-03 00:02:36 +08:00
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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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2012-08-21 21:57:32 +08:00
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numtyp4 ix; fetch4(ix,i,pos_tex);
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2011-12-03 00:02:36 +08:00
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int itype=ix.w;
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numtyp a[9]; // Rotation matrix (lab->body)
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numtyp aTe[9]; // A'*E
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numtyp lA_0[9], lA_1[9], lA_2[9]; // -A*rotation generator (x,y, or z)
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numtyp4 ishape;
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ishape=shape[itype];
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numtyp ilshape=ishape.x*ishape.y*ishape.z;
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{
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gpu_quat_to_mat_trans(q,i,a);
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gpu_transpose_times_diag3(a,well[itype],aTe);
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gpu_rotation_generator_x(a,lA_0);
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gpu_rotation_generator_y(a,lA_1);
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gpu_rotation_generator_z(a,lA_2);
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}
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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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2012-08-21 21:57:32 +08:00
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numtyp4 jx; fetch4(jx,j,pos_tex);
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2011-12-03 00:02:36 +08:00
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int jtype=jx.w;
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// Compute r12
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numtyp r[3], rhat[3];
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numtyp rnorm;
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r[0] = jx.x-ix.x;
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r[1] = jx.y-ix.y;
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r[2] = jx.z-ix.z;
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rnorm = gpu_dot3(r,r);
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rnorm = ucl_rsqrt(rnorm);
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rhat[0] = r[0]*rnorm;
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rhat[1] = r[1]*rnorm;
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rhat[2] = r[2]*rnorm;
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numtyp sigma, epsilon;
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int mtype=fast_mul(ntypes,itype)+jtype;
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sigma = sig_eps[mtype].x;
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epsilon = sig_eps[mtype].y*factor_lj;
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numtyp aTs[9];
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numtyp4 scorrect;
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numtyp half_sigma=sigma*(numtyp)0.5;
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scorrect.x = ishape.x+half_sigma;
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scorrect.y = ishape.y+half_sigma;
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scorrect.z = ishape.z+half_sigma;
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scorrect.x = scorrect.x * scorrect.x * (numtyp)0.5;
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scorrect.y = scorrect.y * scorrect.y * (numtyp)0.5;
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scorrect.z = scorrect.z * scorrect.z * (numtyp)0.5;
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gpu_transpose_times_diag3(a,scorrect,aTs);
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// energy
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numtyp gamma[9], s[3];
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gpu_times3(aTs,a,gamma);
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gpu_mldivide3(gamma,rhat,s,err_flag);
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numtyp sigma12 = ucl_rsqrt((numtyp)0.5*gpu_dot3(s,rhat));
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numtyp temp[9], w[3];
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gpu_times3(aTe,a,temp);
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temp[0] += (numtyp)1.0;
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temp[4] += (numtyp)1.0;
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temp[8] += (numtyp)1.0;
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gpu_mldivide3(temp,rhat,w,err_flag);
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numtyp h12 = ucl_recip(rnorm)-sigma12;
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numtyp chi = (numtyp)2.0*gpu_dot3(rhat,w);
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numtyp sigh = sigma/h12;
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numtyp tprod = chi*sigh;
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numtyp Ua, Ur;
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numtyp h12p3 = h12*h12*h12;
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numtyp sigmap3 = sigma*sigma*sigma;
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numtyp stemp = h12*(numtyp)0.5;
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Ua = (ishape.x+stemp)*(ishape.y+stemp)*(ishape.z+stemp)*h12p3/(numtyp)8.0;
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Ua = ((numtyp)1.0+(numtyp)3.0*tprod)*ilshape/Ua;
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Ua = epsilon*Ua*sigmap3*solv_f_a;
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stemp = h12/cr60;
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Ur = (ishape.x+stemp)*(ishape.y+stemp)*(ishape.z+stemp)*h12p3/
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(numtyp)60.0;
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Ur = ((numtyp)1.0+b_alpha*tprod)*ilshape/Ur;
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numtyp sigh6=sigh*sigh*sigh;
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sigh6*=sigh6;
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Ur = epsilon*Ur*sigmap3*sigh6*solv_f_r;
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energy+=Ua+Ur;
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// force
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numtyp fourw[3], spr[3];
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numtyp sec = sigma*chi;
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numtyp sigma12p3 = sigma12*sigma12*sigma12;
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fourw[0] = (numtyp)4.0*w[0];
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fourw[1] = (numtyp)4.0*w[1];
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fourw[2] = (numtyp)4.0*w[2];
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spr[0] = (numtyp)0.5*sigma12p3*s[0];
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spr[1] = (numtyp)0.5*sigma12p3*s[1];
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spr[2] = (numtyp)0.5*sigma12p3*s[2];
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stemp = ucl_recip(ishape.x*(numtyp)2.0+h12)+
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ucl_recip(ishape.y*(numtyp)2.0+h12)+
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ucl_recip(ishape.z*(numtyp)2.0+h12)+
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(numtyp)3.0/h12;
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numtyp hsec = ucl_recip(h12+(numtyp)3.0*sec);
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numtyp dspu = ucl_recip(h12)-hsec+stemp;
|
|
|
|
|
numtyp pbsu = (numtyp)3.0*sigma*hsec;
|
|
|
|
|
|
|
|
|
|
stemp = ucl_recip(ishape.x*cr60+h12)+
|
|
|
|
|
ucl_recip(ishape.y*cr60+h12)+
|
|
|
|
|
ucl_recip(ishape.z*cr60+h12)+
|
|
|
|
|
(numtyp)3.0/h12;
|
|
|
|
|
hsec = ucl_recip(h12+b_alpha*sec);
|
|
|
|
|
numtyp dspr = (numtyp)7.0/h12-hsec+stemp;
|
|
|
|
|
numtyp pbsr = b_alpha*sigma*hsec;
|
|
|
|
|
|
|
|
|
|
#pragma unroll
|
|
|
|
|
for (int i=0; i<3; i++) {
|
|
|
|
|
numtyp u[3];
|
|
|
|
|
u[0] = -rhat[i]*rhat[0];
|
|
|
|
|
u[1] = -rhat[i]*rhat[1];
|
|
|
|
|
u[2] = -rhat[i]*rhat[2];
|
|
|
|
|
u[i] += (numtyp)1.0;
|
|
|
|
|
u[0] *= rnorm;
|
|
|
|
|
u[1] *= rnorm;
|
|
|
|
|
u[2] *= rnorm;
|
|
|
|
|
numtyp dchi = gpu_dot3(u,fourw);
|
|
|
|
|
numtyp dh12 = rhat[i]+gpu_dot3(u,spr);
|
|
|
|
|
numtyp dUa = pbsu*dchi-dh12*dspu;
|
|
|
|
|
numtyp dUr = pbsr*dchi-dh12*dspr;
|
|
|
|
|
numtyp force=dUr*Ur+dUa*Ua;
|
|
|
|
|
if (i==0) {
|
|
|
|
|
f.x+=force;
|
|
|
|
|
if (vflag>0)
|
|
|
|
|
virial[0]+=-r[0]*force;
|
|
|
|
|
} else if (i==1) {
|
|
|
|
|
f.y+=force;
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[1]+=-r[1]*force;
|
|
|
|
|
virial[3]+=-r[0]*force;
|
|
|
|
|
}
|
|
|
|
|
} else {
|
|
|
|
|
f.z+=force;
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[2]+=-r[2]*force;
|
|
|
|
|
virial[4]+=-r[0]*force;
|
|
|
|
|
virial[5]+=-r[1]*force;
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
// torque on i
|
|
|
|
|
numtyp fwae[3];
|
|
|
|
|
gpu_row_times3(fourw,aTe,fwae);
|
|
|
|
|
{
|
|
|
|
|
numtyp tempv[3], p[3], lAtwo[9];
|
|
|
|
|
gpu_times_column3(lA_0,rhat,p);
|
|
|
|
|
gpu_times_column3(lA_0,w,tempv);
|
|
|
|
|
numtyp dchi = -gpu_dot3(fwae,tempv);
|
|
|
|
|
gpu_times3(aTs,lA_0,lAtwo);
|
|
|
|
|
gpu_times_column3(lAtwo,spr,tempv);
|
|
|
|
|
numtyp dh12 = -gpu_dot3(s,tempv);
|
|
|
|
|
numtyp dUa = pbsu*dchi-dh12*dspu;
|
|
|
|
|
numtyp dUr = pbsr*dchi-dh12*dspr;
|
|
|
|
|
tor.x -= (dUa*Ua+dUr*Ur);
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
{
|
|
|
|
|
numtyp tempv[3], p[3], lAtwo[9];
|
|
|
|
|
gpu_times_column3(lA_1,rhat,p);
|
|
|
|
|
gpu_times_column3(lA_1,w,tempv);
|
|
|
|
|
numtyp dchi = -gpu_dot3(fwae,tempv);
|
|
|
|
|
gpu_times3(aTs,lA_1,lAtwo);
|
|
|
|
|
gpu_times_column3(lAtwo,spr,tempv);
|
|
|
|
|
numtyp dh12 = -gpu_dot3(s,tempv);
|
|
|
|
|
numtyp dUa = pbsu*dchi-dh12*dspu;
|
|
|
|
|
numtyp dUr = pbsr*dchi-dh12*dspr;
|
|
|
|
|
tor.y -= (dUa*Ua+dUr*Ur);
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
{
|
|
|
|
|
numtyp tempv[3], p[3], lAtwo[9];
|
|
|
|
|
gpu_times_column3(lA_2,rhat,p);
|
|
|
|
|
gpu_times_column3(lA_2,w,tempv);
|
|
|
|
|
numtyp dchi = -gpu_dot3(fwae,tempv);
|
|
|
|
|
gpu_times3(aTs,lA_2,lAtwo);
|
|
|
|
|
gpu_times_column3(lAtwo,spr,tempv);
|
|
|
|
|
numtyp dh12 = -gpu_dot3(s,tempv);
|
|
|
|
|
numtyp dUa = pbsu*dchi-dh12*dspu;
|
|
|
|
|
numtyp dUr = pbsr*dchi-dh12*dspr;
|
|
|
|
|
tor.z -= (dUa*Ua+dUr*Ur);
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
} // for nbor
|
2012-09-21 23:57:23 +08:00
|
|
|
store_answers_rt(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
|
|
|
|
|
vflag,ans,engv);
|
2011-12-03 00:02:36 +08:00
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
2012-09-21 23:57:23 +08:00
|
|
|
__kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
|
|
|
|
|
const __global numtyp4 *restrict q,
|
|
|
|
|
const __global numtyp4 *restrict shape,
|
|
|
|
|
const __global numtyp4 *restrict well,
|
|
|
|
|
const __global numtyp *restrict splj,
|
|
|
|
|
const __global numtyp2 *restrict sig_eps,
|
|
|
|
|
const int ntypes,
|
|
|
|
|
const __global int *dev_nbor,
|
|
|
|
|
const int stride,
|
|
|
|
|
__global acctyp4 *restrict ans,
|
|
|
|
|
__global acctyp *restrict engv,
|
|
|
|
|
__global int *restrict err_flag,
|
|
|
|
|
const int eflag, const int vflag,
|
|
|
|
|
const int start, const int inum,
|
|
|
|
|
const int t_per_atom) {
|
2011-12-03 00:02:36 +08:00
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
ii+=start;
|
|
|
|
|
|
|
|
|
|
__local numtyp sp_lj[4];
|
|
|
|
|
sp_lj[0]=splj[0];
|
|
|
|
|
sp_lj[1]=splj[1];
|
|
|
|
|
sp_lj[2]=splj[2];
|
|
|
|
|
sp_lj[3]=splj[3];
|
|
|
|
|
|
|
|
|
|
__local numtyp b_alpha, cr60, solv_f_a, solv_f_r;
|
|
|
|
|
b_alpha=(numtyp)45.0/(numtyp)56.0;
|
|
|
|
|
cr60=ucl_cbrt((numtyp)60.0);
|
|
|
|
|
solv_f_a = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
|
|
|
|
|
solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
|
|
|
|
|
|
|
|
|
|
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) {
|
2012-09-21 23:57:23 +08:00
|
|
|
const __global int *nbor, *nbor_end;
|
2011-12-03 00:02:36 +08:00
|
|
|
int j, numj, n_stride;
|
|
|
|
|
nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,j,numj,
|
|
|
|
|
n_stride,nbor_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex);
|
2011-12-03 00:02:36 +08:00
|
|
|
int jtype=jx.w;
|
|
|
|
|
|
|
|
|
|
numtyp factor_lj;
|
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
|
int i=*nbor;
|
|
|
|
|
factor_lj = sp_lj[sbmask(i)];
|
|
|
|
|
i &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex);
|
2011-12-03 00:02:36 +08:00
|
|
|
int itype=ix.w;
|
|
|
|
|
|
|
|
|
|
numtyp a[9]; // Rotation matrix (lab->body)
|
|
|
|
|
numtyp aTe[9]; // A'*E
|
|
|
|
|
numtyp4 ishape;
|
|
|
|
|
|
|
|
|
|
ishape=shape[itype];
|
|
|
|
|
gpu_quat_to_mat_trans(q,i,a);
|
|
|
|
|
gpu_transpose_times_diag3(a,well[itype],aTe);
|
|
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp r[3], rhat[3];
|
|
|
|
|
numtyp rnorm;
|
|
|
|
|
r[0] = ix.x-jx.x;
|
|
|
|
|
r[1] = ix.y-jx.y;
|
|
|
|
|
r[2] = ix.z-jx.z;
|
|
|
|
|
rnorm = gpu_dot3(r,r);
|
|
|
|
|
rnorm = ucl_rsqrt(rnorm);
|
|
|
|
|
rhat[0] = r[0]*rnorm;
|
|
|
|
|
rhat[1] = r[1]*rnorm;
|
|
|
|
|
rhat[2] = r[2]*rnorm;
|
|
|
|
|
|
|
|
|
|
numtyp sigma, epsilon;
|
|
|
|
|
int mtype=fast_mul(ntypes,itype)+jtype;
|
|
|
|
|
sigma = sig_eps[mtype].x;
|
|
|
|
|
epsilon = sig_eps[mtype].y*factor_lj;
|
|
|
|
|
|
|
|
|
|
numtyp aTs[9];
|
|
|
|
|
numtyp4 scorrect;
|
|
|
|
|
numtyp half_sigma=sigma * (numtyp)0.5;
|
|
|
|
|
scorrect.x = ishape.x+half_sigma;
|
|
|
|
|
scorrect.y = ishape.y+half_sigma;
|
|
|
|
|
scorrect.z = ishape.z+half_sigma;
|
|
|
|
|
scorrect.x = scorrect.x * scorrect.x * (numtyp)0.5;
|
|
|
|
|
scorrect.y = scorrect.y * scorrect.y * (numtyp)0.5;
|
|
|
|
|
scorrect.z = scorrect.z * scorrect.z * (numtyp)0.5;
|
|
|
|
|
gpu_transpose_times_diag3(a,scorrect,aTs);
|
|
|
|
|
|
|
|
|
|
// energy
|
|
|
|
|
|
|
|
|
|
numtyp gamma[9], s[3];
|
|
|
|
|
gpu_times3(aTs,a,gamma);
|
|
|
|
|
gpu_mldivide3(gamma,rhat,s,err_flag);
|
|
|
|
|
|
|
|
|
|
numtyp sigma12 = ucl_rsqrt((numtyp)0.5*gpu_dot3(s,rhat));
|
|
|
|
|
numtyp temp[9], w[3];
|
|
|
|
|
gpu_times3(aTe,a,temp);
|
|
|
|
|
temp[0] += (numtyp)1.0;
|
|
|
|
|
temp[4] += (numtyp)1.0;
|
|
|
|
|
temp[8] += (numtyp)1.0;
|
|
|
|
|
gpu_mldivide3(temp,rhat,w,err_flag);
|
|
|
|
|
|
|
|
|
|
numtyp h12 = ucl_recip(rnorm)-sigma12;
|
|
|
|
|
numtyp chi = (numtyp)2.0*gpu_dot3(rhat,w);
|
|
|
|
|
numtyp sigh = sigma/h12;
|
|
|
|
|
numtyp tprod = chi*sigh;
|
|
|
|
|
|
|
|
|
|
numtyp Ua, Ur;
|
|
|
|
|
numtyp h12p3 = h12*h12*h12;
|
|
|
|
|
numtyp sigmap3 = sigma*sigma*sigma;
|
|
|
|
|
numtyp stemp = h12/(numtyp)2.0;
|
|
|
|
|
Ua = (ishape.x+stemp)*(ishape.y+stemp)*(ishape.z+stemp)*h12p3/(numtyp)8.0;
|
|
|
|
|
numtyp ilshape=ishape.x*ishape.y*ishape.z;
|
|
|
|
|
Ua = ((numtyp)1.0+(numtyp)3.0*tprod)*ilshape/Ua;
|
|
|
|
|
Ua = epsilon*Ua*sigmap3*solv_f_a;
|
|
|
|
|
|
|
|
|
|
stemp = h12/cr60;
|
|
|
|
|
Ur = (ishape.x+stemp)*(ishape.y+stemp)*(ishape.z+stemp)*h12p3/
|
|
|
|
|
(numtyp)60.0;
|
|
|
|
|
Ur = ((numtyp)1.0+b_alpha*tprod)*ilshape/Ur;
|
|
|
|
|
numtyp sigh6=sigh*sigh*sigh;
|
|
|
|
|
sigh6*=sigh6;
|
|
|
|
|
Ur = epsilon*Ur*sigmap3*sigh6*solv_f_r;
|
|
|
|
|
|
|
|
|
|
energy+=Ua+Ur;
|
|
|
|
|
|
|
|
|
|
// force
|
|
|
|
|
|
|
|
|
|
numtyp fourw[3], spr[3];
|
|
|
|
|
numtyp sec = sigma*chi;
|
|
|
|
|
numtyp sigma12p3 = sigma12*sigma12*sigma12;
|
|
|
|
|
fourw[0] = (numtyp)4.0*w[0];
|
|
|
|
|
fourw[1] = (numtyp)4.0*w[1];
|
|
|
|
|
fourw[2] = (numtyp)4.0*w[2];
|
|
|
|
|
spr[0] = (numtyp)0.5*sigma12p3*s[0];
|
|
|
|
|
spr[1] = (numtyp)0.5*sigma12p3*s[1];
|
|
|
|
|
spr[2] = (numtyp)0.5*sigma12p3*s[2];
|
|
|
|
|
|
|
|
|
|
stemp = ucl_recip(ishape.x*(numtyp)2.0+h12)+
|
|
|
|
|
ucl_recip(ishape.y*(numtyp)2.0+h12)+
|
|
|
|
|
ucl_recip(ishape.z*(numtyp)2.0+h12)+
|
|
|
|
|
(numtyp)3.0/h12;
|
|
|
|
|
numtyp hsec = ucl_recip(h12+(numtyp)3.0*sec);
|
|
|
|
|
numtyp dspu = ucl_recip(h12)-hsec+stemp;
|
|
|
|
|
numtyp pbsu = (numtyp)3.0*sigma*hsec;
|
|
|
|
|
|
|
|
|
|
stemp = ucl_recip(ishape.x*cr60+h12)+
|
|
|
|
|
ucl_recip(ishape.y*cr60+h12)+
|
|
|
|
|
ucl_recip(ishape.z*cr60+h12)+
|
|
|
|
|
(numtyp)3.0/h12;
|
|
|
|
|
hsec = ucl_recip(h12+b_alpha*sec);
|
|
|
|
|
numtyp dspr = (numtyp)7.0/h12-hsec+stemp;
|
|
|
|
|
numtyp pbsr = b_alpha*sigma*hsec;
|
|
|
|
|
|
|
|
|
|
#pragma unroll
|
|
|
|
|
for (int i=0; i<3; i++) {
|
|
|
|
|
numtyp u[3];
|
|
|
|
|
u[0] = -rhat[i]*rhat[0];
|
|
|
|
|
u[1] = -rhat[i]*rhat[1];
|
|
|
|
|
u[2] = -rhat[i]*rhat[2];
|
|
|
|
|
u[i] += (numtyp)1.0;
|
|
|
|
|
u[0] *= rnorm;
|
|
|
|
|
u[1] *= rnorm;
|
|
|
|
|
u[2] *= rnorm;
|
|
|
|
|
numtyp dchi = gpu_dot3(u,fourw);
|
|
|
|
|
numtyp dh12 = rhat[i]+gpu_dot3(u,spr);
|
|
|
|
|
numtyp dUa = pbsu*dchi-dh12*dspu;
|
|
|
|
|
numtyp dUr = pbsr*dchi-dh12*dspr;
|
|
|
|
|
numtyp force=dUr*Ur+dUa*Ua;
|
|
|
|
|
if (i==0) {
|
|
|
|
|
f.x+=force;
|
|
|
|
|
if (vflag>0)
|
|
|
|
|
virial[0]+=-r[0]*force;
|
|
|
|
|
} else if (i==1) {
|
|
|
|
|
f.y+=force;
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[1]+=-r[1]*force;
|
|
|
|
|
virial[3]+=-r[0]*force;
|
|
|
|
|
}
|
|
|
|
|
} else {
|
|
|
|
|
f.z+=force;
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[2]+=-r[2]*force;
|
|
|
|
|
virial[4]+=-r[0]*force;
|
|
|
|
|
virial[5]+=-r[1]*force;
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
} // for nbor
|
|
|
|
|
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
2012-09-21 23:57:23 +08:00
|
|
|
__kernel void k_resquared_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,
|
|
|
|
|
const __global numtyp *restrict gum,
|
|
|
|
|
const int stride,
|
|
|
|
|
const __global int *dev_ij,
|
|
|
|
|
__global acctyp4 *restrict ans,
|
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|
|
|
__global acctyp *restrict engv,
|
|
|
|
|
__global int *restrict err_flag,
|
2012-08-21 21:57:32 +08:00
|
|
|
const int eflag, const int vflag, const int start,
|
|
|
|
|
const int inum, const int t_per_atom) {
|
2011-12-03 00:02:36 +08:00
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
ii+=start;
|
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|
|
|
|
|
__local numtyp sp_lj[4];
|
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|
|
|
sp_lj[0]=gum[0];
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|
|
|
sp_lj[1]=gum[1];
|
|
|
|
|
sp_lj[2]=gum[2];
|
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|
|
|
sp_lj[3]=gum[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) {
|
2012-09-21 23:57:23 +08:00
|
|
|
const __global int *nbor, *list_end;
|
2011-12-03 00:02:36 +08:00
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
|
|
|
|
|
n_stride,list_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex);
|
2011-12-03 00:02:36 +08:00
|
|
|
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;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex);
|
2011-12-03 00:02:36 +08:00
|
|
|
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 r2inv = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
int ii=itype*lj_types+jtype;
|
|
|
|
|
if (r2inv<lj1[ii].z && lj1[ii].w==SPHERE_SPHERE) {
|
|
|
|
|
r2inv=ucl_recip(r2inv);
|
|
|
|
|
numtyp r6inv = r2inv*r2inv*r2inv;
|
|
|
|
|
numtyp force = r2inv*r6inv*(lj1[ii].x*r6inv-lj1[ii].y);
|
|
|
|
|
force*=factor_lj;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
numtyp e=r6inv*(lj3[ii].x*r6inv-lj3[ii].y);
|
|
|
|
|
energy+=factor_lj*(e-lj3[ii].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
|
|
|
|
|
acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
2012-09-21 23:57:23 +08:00
|
|
|
__kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
|
|
|
|
|
const __global numtyp4 *restrict lj1_in,
|
|
|
|
|
const __global numtyp4 *restrict lj3_in,
|
|
|
|
|
const __global numtyp *restrict gum,
|
|
|
|
|
const int stride,
|
|
|
|
|
const __global int *dev_ij,
|
|
|
|
|
__global acctyp4 *restrict ans,
|
|
|
|
|
__global acctyp *restrict engv,
|
|
|
|
|
__global int *restrict err_flag,
|
|
|
|
|
const int eflag, const int vflag,
|
|
|
|
|
const int start, const int inum,
|
|
|
|
|
const int t_per_atom) {
|
2011-12-03 00:02:36 +08:00
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
ii+=start;
|
|
|
|
|
|
|
|
|
|
__local numtyp sp_lj[4];
|
|
|
|
|
__local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
|
|
|
|
__local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
|
|
|
|
if (tid<4)
|
|
|
|
|
sp_lj[tid]=gum[tid];
|
|
|
|
|
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
|
|
|
|
|
lj1[tid]=lj1_in[tid];
|
|
|
|
|
if (eflag>0)
|
|
|
|
|
lj3[tid]=lj3_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) {
|
2012-09-21 23:57:23 +08:00
|
|
|
const __global int *nbor, *list_end;
|
2011-12-03 00:02:36 +08:00
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
|
|
|
|
|
n_stride,list_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex);
|
2011-12-03 00:02:36 +08:00
|
|
|
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;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex);
|
2011-12-03 00:02:36 +08:00
|
|
|
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 r2inv = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (r2inv<lj1[mtype].z && lj1[mtype].w==SPHERE_SPHERE) {
|
|
|
|
|
r2inv=ucl_recip(r2inv);
|
|
|
|
|
numtyp 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
|
|
|
|
|
acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
