2012-01-25 23:31:54 +08:00
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// **************************************************************************
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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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2012-08-21 21:57:32 +08:00
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#ifndef _DOUBLE_DOUBLE
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2012-01-25 23:31:54 +08:00
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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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2012-08-21 21:57:32 +08:00
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#else
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texture<int4> pos_tex;
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texture<int2> fp_tex;
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texture<int4> rhor_sp1_tex;
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texture<int4> rhor_sp2_tex;
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texture<int4> frho_sp1_tex;
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texture<int4> frho_sp2_tex;
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texture<int4> z2r_sp1_tex;
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texture<int4> z2r_sp2_tex;
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2012-01-25 23:31:54 +08:00
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#endif
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2012-08-21 21:57:32 +08:00
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#else
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2012-01-25 23:31:54 +08:00
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2012-08-21 21:57:32 +08:00
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#define pos_tex x_
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#define fp_tex fp_
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#define rhor_sp1_tex rhor_spline1
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#define rhor_sp2_tex rhor_spline2
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#define frho_sp1_tex frho_spline1
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#define frho_sp2_tex frho_spline2
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#define z2r_sp1_tex z2r_spline1
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#define z2r_sp2_tex z2r_spline2
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2012-01-25 23:31:54 +08:00
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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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2012-09-21 23:57:23 +08:00
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#if (ARCH < 300)
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2012-01-25 23:31:54 +08:00
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#define store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset, \
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2012-09-21 23:57:23 +08:00
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eflag,vflag,engv,rdrho,nrho,i,rhomax) \
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2012-01-25 23:31:54 +08:00
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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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2012-08-21 21:57:32 +08:00
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numtyp4 coeff; fetch4(coeff,index,frho_sp1_tex); \
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2012-01-25 23:31:54 +08:00
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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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2012-08-21 21:57:32 +08:00
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fetch4(coeff,index,frho_sp2_tex); \
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2012-01-25 23:31:54 +08:00
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energy = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w; \
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2012-09-21 23:57:23 +08:00
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if (rho > rhomax) energy += fp*(rho-rhomax); \
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2012-01-25 23:31:54 +08:00
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engv[ii]=(acctyp)2.0*energy; \
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} \
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}
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2012-09-21 23:57:23 +08:00
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2012-01-25 23:31:54 +08:00
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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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2012-09-21 23:57:23 +08:00
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#else
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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,rhomax) \
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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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rho += shfl_xor(rho, s, t_per_atom); \
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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; fetch4(coeff,index,frho_sp1_tex); \
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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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fetch4(coeff,index,frho_sp2_tex); \
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energy = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w; \
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if (rho > rhomax) energy += fp*(rho-rhomax); \
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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, 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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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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engv+=ii; \
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if (eflag>0) { \
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*engv+=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=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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#endif
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__kernel void k_energy(const __global numtyp4 *restrict x_,
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const __global int2 *restrict type2rhor_z2r,
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const __global int *restrict type2frho,
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const __global numtyp4 *restrict rhor_spline2,
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const __global numtyp4 *restrict frho_spline1,
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const __global numtyp4 *restrict frho_spline2,
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const __global int *dev_nbor,
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const __global int *dev_packed,
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__global numtyp *restrict fp_,
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__global acctyp *restrict engv,
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const int eflag, 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 numtyp rhomax, const int nrho,
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const int nr, const int t_per_atom) {
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2012-01-25 23:31:54 +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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acctyp rho = (acctyp)0;
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acctyp energy = (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, *list_end;
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2012-01-25 23:31:54 +08:00
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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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2012-08-21 21:57:32 +08:00
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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2012-01-25 23:31:54 +08:00
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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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2012-08-21 21:57:32 +08:00
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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2012-01-25 23:31:54 +08:00
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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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2012-08-21 21:57:32 +08:00
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numtyp4 coeff; fetch4(coeff,index,rhor_sp2_tex);
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2012-01-25 23:31:54 +08:00
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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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2012-09-21 23:57:23 +08:00
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eflag,vflag,engv,rdrho,nrho,i,rhomax);
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2012-01-25 23:31:54 +08:00
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} // if ii
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}
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2012-09-21 23:57:23 +08:00
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__kernel void k_energy_fast(const __global numtyp4 *restrict x_,
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const __global int2 *restrict type2rhor_z2r_in,
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const __global int *restrict type2frho_in,
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const __global numtyp4 *restrict rhor_spline2,
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const __global numtyp4 *restrict frho_spline1,
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const __global numtyp4 *restrict frho_spline2,
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const __global int *dev_nbor,
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const __global int *dev_packed,
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__global numtyp *restrict fp_,
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__global acctyp *restrict 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 numtyp rhomax,
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const int nrho, const int nr,
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const int t_per_atom) {
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2012-01-25 23:31:54 +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 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) {
|
|
|
|
|
type2frho[tid]=type2frho_in[tid];
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
acctyp rho = (acctyp)0;
|
|
|
|
|
acctyp energy = (acctyp)0;
|
|
|
|
|
|
|
|
|
|
__syncthreads();
|
|
|
|
|
|
|
|
|
|
if (ii<inum) {
|
2012-09-21 23:57:23 +08:00
|
|
|
const __global int *nbor, *list_end;
|
2012-01-25 23:31:54 +08:00
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,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); //x_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int itype=ix.w;
|
|
|
|
|
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +08:00
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
|
|
|
numtyp dely = ix.y-jx.y;
|
|
|
|
|
numtyp delz = ix.z-jx.z;
|
|
|
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutforcesq) {
|
|
|
|
|
numtyp p = ucl_sqrt(rsq)*rdr + (numtyp)1.0;
|
|
|
|
|
int m=p;
|
|
|
|
|
m = MIN(m,nr-1);
|
|
|
|
|
p -= m;
|
|
|
|
|
p = MIN(p,(numtyp)1.0);
|
|
|
|
|
|
|
|
|
|
int jtype=fast_mul((int)MAX_SHARED_TYPES,jx.w);
|
|
|
|
|
int mtype = jtype+itype;
|
|
|
|
|
int index = type2rhor_z2r[mtype].x*(nr+1)+m;
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 coeff; fetch4(coeff,index,rhor_sp2_tex);
|
2012-01-25 23:31:54 +08:00
|
|
|
rho += ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
|
|
|
|
|
}
|
|
|
|
|
} // for nbor
|
|
|
|
|
|
|
|
|
|
store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
|
2012-09-21 23:57:23 +08:00
|
|
|
eflag,vflag,engv,rdrho,nrho,i,rhomax);
|
2012-01-25 23:31:54 +08:00
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
2012-09-21 23:57:23 +08:00
|
|
|
__kernel void k_eam(const __global numtyp4 *restrict x_,
|
|
|
|
|
const __global numtyp *fp_,
|
|
|
|
|
const __global int2 *type2rhor_z2r,
|
|
|
|
|
const __global numtyp4 *rhor_spline1,
|
|
|
|
|
const __global numtyp4 *z2r_spline1,
|
|
|
|
|
const __global numtyp4 *z2r_spline2,
|
|
|
|
|
const __global int *dev_nbor,
|
|
|
|
|
const __global int *dev_packed,
|
|
|
|
|
__global acctyp4 *ans,
|
|
|
|
|
__global acctyp *engv,
|
|
|
|
|
const int eflag, const int vflag, const int inum,
|
|
|
|
|
const int nbor_pitch, const int ntypes,
|
|
|
|
|
const numtyp cutforcesq, const numtyp rdr, const int nr,
|
|
|
|
|
const int t_per_atom) {
|
2012-01-25 23:31:54 +08:00
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
|
|
|
|
|
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;
|
2012-01-25 23:31:54 +08:00
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,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); //x_[i];
|
|
|
|
|
numtyp ifp; fetch(ifp,i,fp_tex); //fp_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int itype=ix.w;
|
|
|
|
|
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +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 rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutforcesq) {
|
|
|
|
|
numtyp r = ucl_sqrt(rsq);
|
|
|
|
|
numtyp p = r*rdr + (numtyp)1.0;
|
|
|
|
|
int m=p;
|
|
|
|
|
m = MIN(m,nr-1);
|
|
|
|
|
p -= m;
|
|
|
|
|
p = MIN(p,(numtyp)1.0);
|
|
|
|
|
|
|
|
|
|
int mtype,index;
|
|
|
|
|
numtyp4 coeff;
|
|
|
|
|
|
|
|
|
|
mtype = itype*ntypes+jtype;
|
|
|
|
|
index = type2rhor_z2r[mtype].x*(nr+1)+m;
|
2012-08-21 21:57:32 +08:00
|
|
|
fetch4(coeff,index,rhor_sp1_tex);
|
2012-01-25 23:31:54 +08:00
|
|
|
numtyp rhoip = (coeff.x*p + coeff.y)*p + coeff.z;
|
|
|
|
|
|
|
|
|
|
mtype = jtype*ntypes+itype;
|
|
|
|
|
index = type2rhor_z2r[mtype].x*(nr+1)+m;
|
2012-08-21 21:57:32 +08:00
|
|
|
fetch4(coeff,index,rhor_sp1_tex);
|
2012-01-25 23:31:54 +08:00
|
|
|
numtyp rhojp = (coeff.x*p + coeff.y)*p + coeff.z;
|
|
|
|
|
|
|
|
|
|
mtype = itype*ntypes+jtype;
|
|
|
|
|
index = type2rhor_z2r[mtype].y*(nr+1)+m;
|
2012-08-21 21:57:32 +08:00
|
|
|
fetch4(coeff,index,z2r_sp1_tex);
|
2012-01-25 23:31:54 +08:00
|
|
|
numtyp z2p = (coeff.x*p + coeff.y)*p + coeff.z;
|
2012-08-21 21:57:32 +08:00
|
|
|
fetch4(coeff,index,z2r_sp2_tex);
|
2012-01-25 23:31:54 +08:00
|
|
|
numtyp z2 = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
|
|
|
|
|
|
|
|
|
|
numtyp recip = ucl_recip(r);
|
|
|
|
|
numtyp phi = z2*recip;
|
|
|
|
|
numtyp phip = z2p*recip - phi*recip;
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp psip;
|
|
|
|
|
fetch(psip,j,fp_tex);
|
|
|
|
|
psip = ifp*rhojp + psip*rhoip + phip;
|
2012-01-25 23:31:54 +08:00
|
|
|
numtyp force = -psip*recip;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
energy += phi;
|
|
|
|
|
}
|
|
|
|
|
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
|
|
|
|
|
store_answers_eam(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_eam_fast(const __global numtyp4 *x_,
|
|
|
|
|
const __global numtyp *fp_,
|
|
|
|
|
const __global int2 *type2rhor_z2r_in,
|
|
|
|
|
const __global numtyp4 *rhor_spline1,
|
|
|
|
|
const __global numtyp4 *z2r_spline1,
|
|
|
|
|
const __global numtyp4 *z2r_spline2,
|
|
|
|
|
const __global int *dev_nbor,
|
|
|
|
|
const __global int *dev_packed,
|
|
|
|
|
__global acctyp4 *ans,
|
|
|
|
|
__global acctyp *engv,
|
|
|
|
|
const int eflag, const int vflag, const int inum,
|
|
|
|
|
const int nbor_pitch, const numtyp cutforcesq,
|
|
|
|
|
const numtyp rdr, const int nr, const int t_per_atom) {
|
2012-01-25 23:31:54 +08:00
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
|
|
|
|
|
__local int2 type2rhor_z2r[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
|
|
|
|
|
|
|
|
|
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
|
|
|
|
|
type2rhor_z2r[tid]=type2rhor_z2r_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;
|
2012-01-25 23:31:54 +08:00
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,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); //x_[i];
|
|
|
|
|
numtyp ifp; fetch(ifp,i,fp_tex); //fp_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int iw=ix.w;
|
|
|
|
|
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
|
|
|
|
|
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +08:00
|
|
|
int jw=jx.w;
|
|
|
|
|
int jtype=fast_mul((int)MAX_SHARED_TYPES,jw);
|
|
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
|
|
|
numtyp dely = ix.y-jx.y;
|
|
|
|
|
numtyp delz = ix.z-jx.z;
|
|
|
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutforcesq) {
|
|
|
|
|
numtyp r = ucl_sqrt(rsq);
|
|
|
|
|
numtyp p = r*rdr + (numtyp)1.0;
|
|
|
|
|
int m=p;
|
|
|
|
|
m = MIN(m,nr-1);
|
|
|
|
|
p -= m;
|
|
|
|
|
p = MIN(p,(numtyp)1.0);
|
|
|
|
|
|
|
|
|
|
numtyp4 coeff;
|
|
|
|
|
int mtype,index;
|
|
|
|
|
|
|
|
|
|
mtype = itype+jw;
|
|
|
|
|
index = type2rhor_z2r[mtype].x*(nr+1)+m;
|
2012-08-21 21:57:32 +08:00
|
|
|
fetch4(coeff,index,rhor_sp1_tex);
|
2012-01-25 23:31:54 +08:00
|
|
|
numtyp rhoip = (coeff.x*p + coeff.y)*p + coeff.z;
|
|
|
|
|
|
|
|
|
|
mtype = jtype+iw;
|
|
|
|
|
index = type2rhor_z2r[mtype].x*(nr+1)+m;
|
2012-08-21 21:57:32 +08:00
|
|
|
fetch4(coeff,index,rhor_sp1_tex);
|
2012-01-25 23:31:54 +08:00
|
|
|
numtyp rhojp = (coeff.x*p + coeff.y)*p + coeff.z;
|
|
|
|
|
|
|
|
|
|
mtype = itype+jw;
|
|
|
|
|
index = type2rhor_z2r[mtype].y*(nr+1)+m;
|
2012-08-21 21:57:32 +08:00
|
|
|
fetch4(coeff,index,z2r_sp1_tex);
|
2012-01-25 23:31:54 +08:00
|
|
|
numtyp z2p = (coeff.x*p + coeff.y)*p + coeff.z;
|
2012-08-21 21:57:32 +08:00
|
|
|
fetch4(coeff,index,z2r_sp2_tex);
|
2012-01-25 23:31:54 +08:00
|
|
|
numtyp z2 = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
|
|
|
|
|
|
|
|
|
|
numtyp recip = ucl_recip(r);
|
|
|
|
|
numtyp phi = z2*recip;
|
|
|
|
|
numtyp phip = z2p*recip - phi*recip;
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp psip;
|
|
|
|
|
fetch(psip,j,fp_tex);
|
|
|
|
|
psip = ifp*rhojp + psip*rhoip + phip;
|
2012-01-25 23:31:54 +08:00
|
|
|
numtyp force = -psip*recip;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
energy += phi;
|
|
|
|
|
}
|
|
|
|
|
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
|
|
|
|
|
store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
