505 lines
20 KiB
Plaintext
505 lines
20 KiB
Plaintext
// **************************************************************************
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// eam.cu
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// -------------------
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// Trung Dac Nguyen, W. Michael Brown (ORNL)
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//
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// Device code for acceleration of the eam 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 : brownw@ornl.gov nguyentd@ornl.gov
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// ***************************************************************************/
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#ifdef NV_KERNEL
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#include "lal_aux_fun1.h"
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texture<float4> pos_tex;
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texture<float> fp_tex;
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texture<float4> rhor_sp1_tex;
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texture<float4> rhor_sp2_tex;
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texture<float4> frho_sp1_tex;
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texture<float4> frho_sp2_tex;
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texture<float4> z2r_sp1_tex;
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texture<float4> z2r_sp2_tex;
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#ifdef _DOUBLE_DOUBLE
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ucl_inline double4 fetch_rhor_sp1(const int& i, const double4 *rhor_spline1) {
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return rhor_spline1[i];
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}
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ucl_inline double4 fetch_rhor_sp2(const int& i, const double4 *rhor_spline2) {
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return rhor_spline2[i];
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}
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ucl_inline double4 fetch_frho_sp1(const int& i, const double4 *frho_spline1) {
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return frho_spline1[i];
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}
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ucl_inline double4 fetch_frho_sp2(const int& i, const double4 *frho_spline2) {
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return frho_spline2[i];
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}
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ucl_inline double4 fetch_z2r_sp1(const int& i, const double4 *z2r_spline1) {
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return z2r_spline1[i];
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}
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ucl_inline double4 fetch_z2r_sp2(const int& i, const double4 *z2r_spline2) {
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return z2r_spline2[i];
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}
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#endif
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#ifndef _DOUBLE_DOUBLE
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ucl_inline float4 fetch_pos(const int& i, const float4 *pos)
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{ return tex1Dfetch(pos_tex, i); }
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ucl_inline float fetch_q(const int& i, const float *fp)
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{ return tex1Dfetch(fp_tex, i); }
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ucl_inline float4 fetch_rhor_sp1(const int& i, const float4 *rhor_spline1)
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{ return tex1Dfetch(rhor_sp1_tex, i); }
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ucl_inline float4 fetch_rhor_sp2(const int& i, const float4 *rhor_spline2)
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{ return tex1Dfetch(rhor_sp2_tex, i); }
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ucl_inline float4 fetch_frho_sp1(const int& i, const float4 *frho_spline1)
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{ return tex1Dfetch(frho_sp1_tex, i); }
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ucl_inline float4 fetch_frho_sp2(const int& i, const float4 *frho_spline2)
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{ return tex1Dfetch(frho_sp2_tex, i); }
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ucl_inline float4 fetch_z2r_sp1(const int& i, const float4 *z2r_spline1)
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{ return tex1Dfetch(z2r_sp1_tex, i); }
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ucl_inline float4 fetch_z2r_sp2(const int& i, const float4 *z2r_spline2)
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{ return tex1Dfetch(z2r_sp2_tex, i); }
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#endif
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#else // OPENCL
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#define fetch_q(i,y) fp_[i]
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#define fetch_rhor_sp1(i,y) rhor_spline1[i]
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#define fetch_rhor_sp2(i,y) rhor_spline2[i]
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#define fetch_frho_sp1(i,y) frho_spline1[i]
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#define fetch_frho_sp2(i,y) frho_spline2[i]
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#define fetch_z2r_sp1(i,y) z2r_spline1[i]
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#define fetch_z2r_sp2(i,y) z2r_spline2[i]
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#endif
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#define MIN(A,B) ((A) < (B) ? (A) : (B))
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#define MAX(A,B) ((A) > (B) ? (A) : (B))
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#define store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset, \
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eflag,vflag,engv,rdrho,nrho,i) \
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if (t_per_atom>1) { \
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__local acctyp red_acc[BLOCK_PAIR]; \
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red_acc[tid]=rho; \
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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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red_acc[tid] += red_acc[tid+s]; \
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} \
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rho=red_acc[tid]; \
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} \
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if (offset==0) { \
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numtyp p = rho*rdrho + (numtyp)1.0; \
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int m=p; \
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m = MAX(1,MIN(m,nrho-1)); \
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p -= m; \
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p = MIN(p,(numtyp)1.0); \
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int index = type2frho[itype]*(nrho+1)+m; \
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numtyp4 coeff = fetch_frho_sp1(index, frho_spline1); \
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numtyp fp = (coeff.x*p + coeff.y)*p + coeff.z; \
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fp_[i]=fp; \
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if (eflag>0) { \
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coeff = fetch_frho_sp2(index, frho_spline2); \
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energy = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w; \
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engv[ii]=(acctyp)2.0*energy; \
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} \
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}
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#define store_answers_eam(f, energy, virial, ii, inum, tid, t_per_atom, \
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offset, elag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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__local acctyp red_acc[6][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]=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<4; 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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energy=red_acc[3][tid]; \
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if (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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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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for (int r=0; r<6; r++) \
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virial[r]=red_acc[r][tid]; \
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} \
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} \
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if (offset==0) { \
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if (eflag>0) { \
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engv[ii]+=energy; \
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engv+=inum; \
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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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engv[ii]=virial[i]; \
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engv+=inum; \
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} \
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} \
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ans[ii]=f; \
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}
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__kernel void kernel_energy(__global numtyp4 *x_, __global int2 *type2rhor_z2r,
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__global int *type2frho,
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__global numtyp4 *rhor_spline2,
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__global numtyp4 *frho_spline1,
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__global numtyp4 *frho_spline2,
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__global int *dev_nbor, __global int *dev_packed,
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__global numtyp *fp_, __global acctyp *engv,
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const int eflag, const int inum,
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const int nbor_pitch, const int ntypes,
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const numtyp cutforcesq, const numtyp rdr,
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const numtyp rdrho, const int nrho, const int nr,
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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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acctyp rho = (acctyp)0;
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acctyp energy = (acctyp)0;
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if (ii<inum) {
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__global int *nbor, *list_end;
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int i, numj, n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,list_end,nbor);
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numtyp4 ix=fetch_pos(i,x_); //x_[i];
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int itype=ix.w;
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*nbor;
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j &= NEIGHMASK;
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numtyp4 jx=fetch_pos(j,x_); //x_[j];
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int jtype=jx.w;
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// Compute r12
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numtyp delx = ix.x-jx.x;
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numtyp dely = ix.y-jx.y;
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numtyp delz = ix.z-jx.z;
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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if (rsq<cutforcesq) {
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numtyp p = ucl_sqrt(rsq)*rdr + (numtyp)1.0;
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int m=p;
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m = MIN(m,nr-1);
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p -= m;
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p = MIN(p,(numtyp)1.0);
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int mtype = jtype*ntypes+itype;
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int index = type2rhor_z2r[mtype].x*(nr+1)+m;
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numtyp4 coeff = fetch_rhor_sp2(index, rhor_spline2);
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rho += ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
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}
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} // for nbor
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store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
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eflag,vflag,engv,rdrho,nrho,i);
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} // if ii
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}
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__kernel void kernel_energy_fast(__global numtyp4 *x_,
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__global int2 *type2rhor_z2r_in,
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__global int *type2frho_in,
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__global numtyp4 *rhor_spline2,
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__global numtyp4 *frho_spline1,
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__global numtyp4 *frho_spline2,
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__global int *dev_nbor,
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__global int *dev_packed, __global numtyp *fp_,
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__global acctyp *engv, const int eflag,
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const int inum, const int nbor_pitch,
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const int ntypes, const numtyp cutforcesq,
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const numtyp rdr, const numtyp rdrho,
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const int nrho, const int nr,
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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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__local int2 type2rhor_z2r[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local int type2frho[MAX_SHARED_TYPES];
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if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
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type2rhor_z2r[tid]=type2rhor_z2r_in[tid];
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}
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if (tid<MAX_SHARED_TYPES) {
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type2frho[tid]=type2frho_in[tid];
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}
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acctyp rho = (acctyp)0;
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acctyp energy = (acctyp)0;
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__syncthreads();
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if (ii<inum) {
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__global int *nbor, *list_end;
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int i, numj, n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,list_end,nbor);
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numtyp4 ix=fetch_pos(i,x_); //x_[i];
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int itype=ix.w;
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*nbor;
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j &= NEIGHMASK;
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numtyp4 jx=fetch_pos(j,x_); //x_[j];
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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<cutforcesq) {
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numtyp p = ucl_sqrt(rsq)*rdr + (numtyp)1.0;
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int m=p;
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m = MIN(m,nr-1);
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p -= m;
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p = MIN(p,(numtyp)1.0);
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int jtype=fast_mul((int)MAX_SHARED_TYPES,jx.w);
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int mtype = jtype+itype;
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int index = type2rhor_z2r[mtype].x*(nr+1)+m;
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numtyp4 coeff = fetch_rhor_sp2(index, rhor_spline2);
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rho += ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
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}
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} // for nbor
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store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
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eflag,vflag,engv,rdrho,nrho,i);
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} // if ii
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}
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__kernel void kernel_pair(__global numtyp4 *x_, __global numtyp *fp_,
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__global int2 *type2rhor_z2r,
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__global numtyp4 *rhor_spline1,
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__global numtyp4 *z2r_spline1,
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__global numtyp4 *z2r_spline2,
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__global int *dev_nbor, __global int *dev_packed,
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__global acctyp4 *ans, __global acctyp *engv,
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const int eflag, const int vflag,
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const int inum, const int nbor_pitch,
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const int ntypes, const numtyp cutforcesq,
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const numtyp rdr, const int nr,
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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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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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__global int *nbor, *list_end;
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int i, numj, n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,list_end,nbor);
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numtyp4 ix=fetch_pos(i,x_); //x_[i];
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numtyp ifp=fetch_q(i,fp_); //fp_[i];
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int itype=ix.w;
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for ( ; nbor<list_end; nbor+=n_stride) {
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int j=*nbor;
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j &= NEIGHMASK;
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numtyp4 jx=fetch_pos(j,x_); //x_[j];
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int jtype=jx.w;
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// Compute r12
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numtyp delx = ix.x-jx.x;
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numtyp dely = ix.y-jx.y;
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numtyp delz = ix.z-jx.z;
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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if (rsq<cutforcesq) {
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numtyp r = ucl_sqrt(rsq);
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numtyp p = r*rdr + (numtyp)1.0;
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int m=p;
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m = MIN(m,nr-1);
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p -= m;
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p = MIN(p,(numtyp)1.0);
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int mtype,index;
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numtyp4 coeff;
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mtype = itype*ntypes+jtype;
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index = type2rhor_z2r[mtype].x*(nr+1)+m;
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coeff = fetch_rhor_sp1(index, rhor_spline1);
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numtyp rhoip = (coeff.x*p + coeff.y)*p + coeff.z;
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mtype = jtype*ntypes+itype;
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index = type2rhor_z2r[mtype].x*(nr+1)+m;
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coeff = fetch_rhor_sp1(index, rhor_spline1);
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numtyp rhojp = (coeff.x*p + coeff.y)*p + coeff.z;
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mtype = itype*ntypes+jtype;
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index = type2rhor_z2r[mtype].y*(nr+1)+m;
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coeff = fetch_z2r_sp1(index, z2r_spline1);
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numtyp z2p = (coeff.x*p + coeff.y)*p + coeff.z;
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coeff = fetch_z2r_sp2(index, z2r_spline2);
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numtyp z2 = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
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numtyp recip = ucl_recip(r);
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numtyp phi = z2*recip;
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numtyp phip = z2p*recip - phi*recip;
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numtyp psip = ifp*rhojp + fetch_q(j,fp_)*rhoip + phip;
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numtyp force = -psip*recip;
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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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energy += phi;
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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virial[1] += dely*dely*force;
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virial[2] += delz*delz*force;
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virial[3] += delx*dely*force;
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virial[4] += delx*delz*force;
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virial[5] += dely*delz*force;
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}
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}
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} // for nbor
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store_answers_eam(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 kernel_pair_fast(__global numtyp4 *x_, __global numtyp *fp_,
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__global int2 *type2rhor_z2r_in,
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__global numtyp4 *rhor_spline1,
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__global numtyp4 *z2r_spline1,
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__global numtyp4 *z2r_spline2,
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__global int *dev_nbor, __global int *dev_packed,
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__global acctyp4 *ans, __global acctyp *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 numtyp cutforcesq,
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const numtyp rdr, const int nr,
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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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__local int2 type2rhor_z2r[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
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type2rhor_z2r[tid]=type2rhor_z2r_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; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp virial[6];
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for (int i=0; i<6; i++)
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virial[i]=(acctyp)0;
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__syncthreads();
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if (ii<inum) {
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__global int *nbor, *list_end;
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int i, numj, n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,list_end,nbor);
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numtyp4 ix=fetch_pos(i,x_); //x_[i];
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numtyp ifp=fetch_q(i,fp_); //fp_[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<list_end; nbor+=n_stride) {
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int j=*nbor;
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j &= NEIGHMASK;
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numtyp4 jx=fetch_pos(j,x_); //x_[j];
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int jw=jx.w;
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int jtype=fast_mul((int)MAX_SHARED_TYPES,jw);
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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<cutforcesq) {
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numtyp r = ucl_sqrt(rsq);
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numtyp p = r*rdr + (numtyp)1.0;
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int m=p;
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m = MIN(m,nr-1);
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p -= m;
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p = MIN(p,(numtyp)1.0);
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numtyp4 coeff;
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int mtype,index;
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mtype = itype+jw;
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index = type2rhor_z2r[mtype].x*(nr+1)+m;
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coeff = fetch_rhor_sp1(index, rhor_spline1);
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numtyp rhoip = (coeff.x*p + coeff.y)*p + coeff.z;
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mtype = jtype+iw;
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index = type2rhor_z2r[mtype].x*(nr+1)+m;
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coeff = fetch_rhor_sp1(index, rhor_spline1);
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numtyp rhojp = (coeff.x*p + coeff.y)*p + coeff.z;
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mtype = itype+jw;
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index = type2rhor_z2r[mtype].y*(nr+1)+m;
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coeff = fetch_z2r_sp1(index, z2r_spline1);
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numtyp z2p = (coeff.x*p + coeff.y)*p + coeff.z;
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coeff = fetch_z2r_sp2(index, z2r_spline2);
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numtyp z2 = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
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numtyp recip = ucl_recip(r);
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numtyp phi = z2*recip;
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numtyp phip = z2p*recip - phi*recip;
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numtyp psip = ifp*rhojp + fetch_q(j,fp_)*rhoip + phip;
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numtyp force = -psip*recip;
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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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energy += phi;
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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virial[1] += dely*dely*force;
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virial[2] += delz*delz*force;
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virial[3] += delx*dely*force;
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virial[4] += delx*delz*force;
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virial[5] += dely*delz*force;
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}
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}
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} // for nbor
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store_answers_eam(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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