37f22c8627
- Optimizations for molecular systems - Improved kernel performance and greater CPU overlap - Reduced GPU to CPU communications for discrete devices - Switch classic Intel makefiles to use LLVM-based compilers - Prefetch optimizations supported for OpenCL - Optimized data repack for quaternions
629 lines
27 KiB
Plaintext
629 lines
27 KiB
Plaintext
// **************************************************************************
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// dipole_lj.cu
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// -------------------
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// Trung Dac Nguyen (ORNL)
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//
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// Device code for acceleration of the dipole/cut 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 : nguyentd@ornl.gov
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// ***************************************************************************
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#if defined(NV_KERNEL) || defined(USE_HIP)
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#include "lal_aux_fun1.h"
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#ifndef _DOUBLE_DOUBLE
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_texture( pos_tex,float4);
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_texture( q_tex,float);
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_texture( mu_tex,float4);
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#else
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_texture_2d( pos_tex,int4);
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_texture( q_tex,int2);
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_texture_2d( mu_tex,int4);
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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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#define mu_tex mu_
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#endif
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#if (SHUFFLE_AVAIL == 0)
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#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, 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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simd_reduce_add6(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z, \
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tor.x, tor.y, tor.z); \
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if (EVFLAG && (vflag==2 || eflag==2)) { \
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if (eflag) { \
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simdsync(); \
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simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \
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} \
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if (vflag) { \
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simdsync(); \
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simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \
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} \
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} \
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} \
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if (offset==0 && ii<inum) { \
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ans[ii]=f; \
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ans[ii+inum]=tor; \
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} \
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if (EVFLAG && (eflag || vflag)) { \
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int ei=BLOCK_ID_X; \
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if (eflag!=2 && vflag!=2) { \
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const int ev_stride=NUM_BLOCKS_X; \
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if (eflag) { \
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simdsync(); \
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block_reduce_add2(simd_size(), red_acc, tid, energy, e_coul); \
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if (vflag) __syncthreads(); \
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if (tid==0) { \
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engv[ei]=energy*(acctyp)0.5; \
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ei+=ev_stride; \
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engv[ei]=e_coul*(acctyp)0.5; \
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ei+=ev_stride; \
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} \
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} \
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if (vflag) { \
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simdsync(); \
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block_reduce_arr(6, simd_size(), red_acc, tid, virial); \
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if (tid==0) { \
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for (int r=0; r<6; r++) { \
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engv[ei]=virial[r]*(acctyp)0.5; \
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ei+=ev_stride; \
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} \
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} \
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} \
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} else if (offset==0 && ii<inum) { \
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int ei=ii; \
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if (EVFLAG && eflag) { \
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engv[ei]=energy*(acctyp)0.5; \
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ei+=inum; \
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engv[ei]=e_coul*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (EVFLAG && vflag) { \
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for (int i=0; i<6; i++) { \
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engv[ei]=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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} \
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}
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#else
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#if (EVFLAG == 1)
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#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, 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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simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z); \
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if (vflag==2 || eflag==2) { \
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if (eflag) \
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simd_reduce_add2(t_per_atom,energy,e_coul); \
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if (vflag) \
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simd_reduce_arr(6, t_per_atom,virial); \
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} \
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} \
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if (offset==0 && ii<inum) { \
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ans[ii]=f; \
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ans[ii+inum]=tor; \
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} \
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if (eflag || vflag) { \
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if (eflag!=2 && vflag!=2) { \
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const int vwidth = simd_size(); \
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const int voffset = tid & (simd_size() - 1); \
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const int bnum = tid/simd_size(); \
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int active_subgs = BLOCK_SIZE_X/simd_size(); \
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for ( ; active_subgs > 1; active_subgs /= vwidth) { \
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if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \
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if (bnum < active_subgs) { \
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if (eflag) { \
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simd_reduce_add2(vwidth, energy, e_coul); \
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if (voffset==0) { \
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red_acc[6][bnum] = energy; \
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red_acc[7][bnum] = e_coul; \
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} \
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} \
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if (vflag) { \
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simd_reduce_arr(6, vwidth, virial); \
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if (voffset==0) \
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for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \
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} \
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} \
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\
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__syncthreads(); \
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if (tid < active_subgs) { \
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if (eflag) { \
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energy = red_acc[6][tid]; \
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e_coul = red_acc[7][tid]; \
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} \
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if (vflag) \
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for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \
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} else { \
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if (eflag) energy = e_coul = (acctyp)0; \
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if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \
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} \
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} \
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\
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if (bnum == 0) { \
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int ei=BLOCK_ID_X; \
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const int ev_stride=NUM_BLOCKS_X; \
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if (eflag) { \
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simd_reduce_add2(vwidth, energy, e_coul); \
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if (tid==0) { \
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engv[ei]=energy*(acctyp)0.5; \
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ei+=ev_stride; \
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engv[ei]=e_coul*(acctyp)0.5; \
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ei+=ev_stride; \
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} \
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} \
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if (vflag) { \
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simd_reduce_arr(6, vwidth, virial); \
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if (tid==0) { \
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for (int r=0; r<6; r++) { \
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engv[ei]=virial[r]*(acctyp)0.5; \
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ei+=ev_stride; \
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} \
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} \
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} \
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} \
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} else if (offset==0 && ii<inum) { \
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int ei=ii; \
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if (eflag) { \
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engv[ei]=energy*(acctyp)0.5; \
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ei+=inum; \
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engv[ei]=e_coul*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (vflag) { \
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for (int i=0; i<6; i++) { \
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engv[ei]=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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} \
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}
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#else
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#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, 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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simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z); \
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if (offset==0 && ii<inum) { \
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ans[ii]=f; \
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ans[ii+inum]=tor; \
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}
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#endif
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#endif
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__kernel void k_dipole_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 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 acctyp3 *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 mu_,
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const __global numtyp *restrict cutsq,
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const numtyp qqrd2e, 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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int n_stride;
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local_allocate_store_charge();
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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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acctyp3 f, tor;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
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acctyp energy, e_coul, virial[6];
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if (EVFLAG) {
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energy=(acctyp)0;
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e_coul=(acctyp)0;
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for (int i=0; i<6; i++) virial[i]=(acctyp)0;
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}
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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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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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numtyp4 mui; fetch4(mui,i,mu_tex); //mu_[i];
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int itype=ix.w;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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ucl_prefetch(dev_packed+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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numtyp qj; fetch(qj,j,q_tex);
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numtyp4 muj; fetch4(muj,j,mu_tex); //mu_[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[mtype]) {
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numtyp r2inv=ucl_recip(rsq);
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numtyp force_lj, r6inv;
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numtyp rinv, r3inv, r5inv, r7inv;
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numtyp pre1, pre2, pre3, pre4;
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numtyp pdotp, pidotr, pjdotr;
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acctyp3 forcecoul, ticoul;
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acctyp3 force;
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forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
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ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
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if (rsq < lj1[mtype].z) {
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r6inv = r2inv*r2inv*r2inv;
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force_lj = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y)*r2inv;
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} else force_lj = (numtyp)0.0;
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if (rsq < lj1[mtype].w) {
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rinv = ucl_rsqrt(rsq);
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// charge-charge
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if (qtmp != (numtyp)0.0 && qj != (numtyp)0.0) {
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r3inv = r2inv*rinv;
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pre1 = qtmp*qj*r3inv;
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forcecoul.x += pre1*delx;
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forcecoul.y += pre1*dely;
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forcecoul.z += pre1*delz;
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}
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// dipole-dipole
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if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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r7inv = r5inv*r2inv;
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pdotp = mui.x*muj.x + mui.y*muj.y + mui.z*muj.z;
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pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
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pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
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pre1 = (numtyp)3.0*r5inv*pdotp - (numtyp)15.0*r7inv*pidotr*pjdotr;
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pre2 = (numtyp)3.0*r5inv*pjdotr;
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pre3 = (numtyp)3.0*r5inv*pidotr;
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pre4 = (numtyp)(-1.0)*r3inv;
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forcecoul.x += pre1*delx + pre2*mui.x + pre3*muj.x;
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forcecoul.y += pre1*dely + pre2*mui.y + pre3*muj.y;
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forcecoul.z += pre1*delz + pre2*mui.z + pre3*muj.z;
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numtyp crossx = pre4 * (mui.y*muj.z - mui.z*muj.y);
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numtyp crossy = pre4 * (mui.z*muj.x - mui.x*muj.z);
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numtyp crossz = pre4 * (mui.x*muj.y - mui.y*muj.x);
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ticoul.x += crossx + pre2 * (mui.y*delz - mui.z*dely);
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ticoul.y += crossy + pre2 * (mui.z*delx - mui.x*delz);
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ticoul.z += crossz + pre2 * (mui.x*dely - mui.y*delx);
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}
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// dipole-charge
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if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
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pre1 = (numtyp)3.0*qj*r5inv * pidotr;
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pre2 = qj*r3inv;
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forcecoul.x += pre2*mui.x - pre1*delx;
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forcecoul.y += pre2*mui.y - pre1*dely;
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forcecoul.z += pre2*mui.z - pre1*delz;
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ticoul.x += pre2 * (mui.y*delz - mui.z*dely);
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ticoul.y += pre2 * (mui.z*delx - mui.x*delz);
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ticoul.z += pre2 * (mui.x*dely - mui.y*delx);
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}
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// charge-dipole
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if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
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pre1 = (numtyp)3.0*qtmp*r5inv * pjdotr;
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pre2 = qtmp*r3inv;
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forcecoul.x += pre1*delx - pre2*muj.x;
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forcecoul.y += pre1*dely - pre2*muj.y;
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forcecoul.z += pre1*delz - pre2*muj.z;
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}
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} else {
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forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
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ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
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}
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numtyp fq = factor_coul*qqrd2e;
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force.x = fq*forcecoul.x + delx*force_lj;
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force.y = fq*forcecoul.y + dely*force_lj;
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force.z = fq*forcecoul.z + delz*force_lj;
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f.x+=force.x;
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f.y+=force.y;
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f.z+=force.z;
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tor.x+=fq*ticoul.x;
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tor.y+=fq*ticoul.y;
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tor.z+=fq*ticoul.z;
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if (EVFLAG && eflag) {
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acctyp e = (acctyp)0.0;
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if (rsq < lj1[mtype].w) {
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e = qtmp*qj*rinv;
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if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0)
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e += r3inv*pdotp - (numtyp)3.0*r5inv*pidotr*pjdotr;
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if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0)
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e += -qj*r3inv*pidotr;
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if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0)
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e += qtmp*r3inv*pjdotr;
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e *= fq;
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} else e = (acctyp)0.0;
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e_coul += e;
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if (rsq < lj1[mtype].z) {
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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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}
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if (EVFLAG && vflag) {
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virial[0] += delx*force.x;
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virial[1] += dely*force.y;
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virial[2] += delz*force.z;
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virial[3] += delx*force.y;
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virial[4] += delx*force.z;
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virial[5] += dely*force.z;
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}
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}
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} // for nbor
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} // if ii
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store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
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eflag,vflag,ans,engv);
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}
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__kernel void k_dipole_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 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 acctyp3 *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 mu_,
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const __global numtyp *restrict _cutsq,
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const numtyp qqrd2e, 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 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp sp_lj[8];
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int n_stride;
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local_allocate_store_charge();
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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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lj1[tid]=lj1_in[tid];
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cutsq[tid]=_cutsq[tid];
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if (EVFLAG && eflag)
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lj3[tid]=lj3_in[tid];
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}
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acctyp3 f, tor;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
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acctyp energy, e_coul, virial[6];
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if (EVFLAG) {
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energy=(acctyp)0;
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e_coul=(acctyp)0;
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for (int i=0; i<6; i++) virial[i]=(acctyp)0;
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}
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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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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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numtyp4 mui; fetch4(mui,i,mu_tex); //mu_[i];
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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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ucl_prefetch(dev_packed+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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numtyp qj; fetch(qj,j,q_tex);
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numtyp4 muj; fetch4(muj,j,mu_tex); //mu_[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[mtype]) {
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numtyp r2inv=ucl_recip(rsq);
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numtyp force_lj, r6inv;
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numtyp rinv, r3inv, r5inv, r7inv;
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numtyp pre1, pre2, pre3, pre4;
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numtyp pdotp, pidotr, pjdotr;
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acctyp3 forcecoul, ticoul;
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acctyp3 force;
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forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
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ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
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if (rsq < lj1[mtype].z) {
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r6inv = r2inv*r2inv*r2inv;
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force_lj = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y)*r2inv;
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} else force_lj = (numtyp)0.0;
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if (rsq < lj1[mtype].w) {
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rinv = ucl_rsqrt(rsq);
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// charge-charge
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if (qtmp != (numtyp)0.0 && qj != (numtyp)0.0) {
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r3inv = r2inv*rinv;
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pre1 = qtmp*qj*r3inv;
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forcecoul.x += pre1*delx;
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forcecoul.y += pre1*dely;
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forcecoul.z += pre1*delz;
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}
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// dipole-dipole
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if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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r7inv = r5inv*r2inv;
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pdotp = mui.x*muj.x + mui.y*muj.y + mui.z*muj.z;
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pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
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pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
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pre1 = (numtyp)3.0*r5inv*pdotp - (numtyp)15.0*r7inv*pidotr*pjdotr;
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pre2 = (numtyp)3.0*r5inv*pjdotr;
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pre3 = (numtyp)3.0*r5inv*pidotr;
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pre4 = (numtyp)(-1.0)*r3inv;
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forcecoul.x += pre1*delx + pre2*mui.x + pre3*muj.x;
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forcecoul.y += pre1*dely + pre2*mui.y + pre3*muj.y;
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forcecoul.z += pre1*delz + pre2*mui.z + pre3*muj.z;
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numtyp crossx = pre4 * (mui.y*muj.z - mui.z*muj.y);
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numtyp crossy = pre4 * (mui.z*muj.x - mui.x*muj.z);
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numtyp crossz = pre4 * (mui.x*muj.y - mui.y*muj.x);
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ticoul.x += crossx + pre2 * (mui.y*delz - mui.z*dely);
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ticoul.y += crossy + pre2 * (mui.z*delx - mui.x*delz);
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ticoul.z += crossz + pre2 * (mui.x*dely - mui.y*delx);
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}
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// dipole-charge
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if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pidotr = mui.x*delx + mui.y*dely + mui.z*delz;
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pre1 = (numtyp)3.0*qj*r5inv * pidotr;
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pre2 = qj*r3inv;
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forcecoul.x += pre2*mui.x - pre1*delx;
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forcecoul.y += pre2*mui.y - pre1*dely;
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forcecoul.z += pre2*mui.z - pre1*delz;
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ticoul.x += pre2 * (mui.y*delz - mui.z*dely);
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ticoul.y += pre2 * (mui.z*delx - mui.x*delz);
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ticoul.z += pre2 * (mui.x*dely - mui.y*delx);
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}
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// charge-dipole
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if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pjdotr = muj.x*delx + muj.y*dely + muj.z*delz;
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pre1 = (numtyp)3.0*qtmp*r5inv * pjdotr;
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pre2 = qtmp*r3inv;
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forcecoul.x += pre1*delx - pre2*muj.x;
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forcecoul.y += pre1*dely - pre2*muj.y;
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forcecoul.z += pre1*delz - pre2*muj.z;
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}
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} else {
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forcecoul.x = forcecoul.y = forcecoul.z = (acctyp)0;
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ticoul.x = ticoul.y = ticoul.z = (acctyp)0;
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}
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numtyp fq = factor_coul*qqrd2e;
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force.x = fq*forcecoul.x + delx*force_lj;
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force.y = fq*forcecoul.y + dely*force_lj;
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force.z = fq*forcecoul.z + delz*force_lj;
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f.x+=force.x;
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f.y+=force.y;
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f.z+=force.z;
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tor.x+=fq*ticoul.x;
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tor.y+=fq*ticoul.y;
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tor.z+=fq*ticoul.z;
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if (EVFLAG && eflag) {
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acctyp e = (acctyp)0;
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if (rsq < lj1[mtype].w) {
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e = qtmp*qj*rinv;
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if (mui.w > (numtyp)0.0 && muj.w > (numtyp)0.0)
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e += r3inv*pdotp - (numtyp)3.0*r5inv*pidotr*pjdotr;
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if (mui.w > (numtyp)0.0 && qj != (numtyp)0.0)
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e += -qj*r3inv*pidotr;
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if (muj.w > (numtyp)0.0 && qtmp != (numtyp)0.0)
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e += qtmp*r3inv*pjdotr;
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e *= fq;
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} else e = (acctyp)0;
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e_coul += e;
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if (rsq < lj1[mtype].z) {
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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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}
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if (EVFLAG && vflag) {
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virial[0] += delx*force.x;
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virial[1] += dely*force.y;
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virial[2] += delz*force.z;
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virial[3] += delx*force.y;
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virial[4] += delx*force.z;
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virial[5] += dely*force.z;
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}
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}
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} // for nbor
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} // if ii
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store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
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eflag,vflag,ans,engv);
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}
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