void nb_kernel133nf_ppc_altivec(int * p_nri, int iinr[], int jindex[], int jjnr[], int shift[], float shiftvec[], float fshift[], int gid[], float pos[], float faction[], float charge[], float * p_facel, float * p_krf, float * p_crf, float Vc[], int type[], int * p_ntype, float vdwparam[], float Vvdw[], float * p_tabscale, float VFtab[], float invsqrta[], float dvda[], float * p_gbtabscale, float GBtab[], int * p_nthreads, int * count, void * mtx, int * outeriter, int * inneriter, float * work) { vector float iOx,iOy,iOz,iH1x,iH1y,iH1z,iH2x,iH2y,iH2z,iMx,iMy,iMz; vector float dOx,dOy,dOz,dH1x,dH1y,dH1z,dH2x,dH2y,dH2z,dMx,dMy,dMz; vector float Vvdwtot,c6,c12,VVd,VVr,tsc,r; vector float vfacel,nul; vector float vctot,qqM,qqH,iqM,iqH,jq; vector float rinvO,rinvH1,rinvH2,rinvM,rsqO,rsqH1,rsqH2,rsqM; int n,k,ii,is3,ii3,ntiA,nj0,nj1; int jnra,jnrb,jnrc,jnrd; int j3a,j3b,j3c,j3d; int nri, ntype, nouter, ninner; int tja,tjb,tjc,tjd; #ifdef GMX_THREADS int nn0, nn1; #endif nouter = 0; ninner = 0; nri = *p_nri; ntype = *p_ntype; nul=vec_zero(); tsc=load_float_and_splat(p_tabscale); vfacel=load_float_and_splat(p_facel); ii = iinr[0]; iqH = vec_madd(load_float_and_splat(charge+ii+1),vfacel,nul); iqM = vec_madd(load_float_and_splat(charge+ii+3),vfacel,nul); ntiA = 2*ntype*type[ii]; #ifdef GMX_THREADS nthreads = *p_nthreads; do { gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx); nn0 = *count; nn1 = nn0+(nri-nn0)/(2*nthreads)+3; *count = nn1; gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx); if(nn1>nri) nn1=nri; for(n=nn0; (n<nn1); n++) { #if 0 } /* maintain correct indentation even with conditional left braces */ #endif #else /* without gmx_threads */ for(n=0;n<nri;n++) { #endif is3 = 3*shift[n]; ii = iinr[n]; ii3 = 3*ii; load_1_4atoms_shift_and_splat(pos+ii3,shiftvec+is3,&iOx,&iOy,&iOz, &iH1x,&iH1y,&iH1z,&iH2x,&iH2y,&iH2z, &iMx,&iMy,&iMz); vctot = nul; Vvdwtot = nul; nj0 = jindex[n]; nj1 = jindex[n+1]; for(k=nj0; k<(nj1-3); k+=4) { jnra = jjnr[k]; jnrb = jjnr[k+1]; jnrc = jjnr[k+2]; jnrd = jjnr[k+3]; j3a = 3*jnra; j3b = 3*jnrb; j3c = 3*jnrc; j3d = 3*jnrd; transpose_4_to_3(load_xyz(pos+j3a), load_xyz(pos+j3b), load_xyz(pos+j3c), load_xyz(pos+j3d),&dMx,&dMy,&dMz); dOx = vec_sub(iOx,dMx); dOy = vec_sub(iOy,dMy); dOz = vec_sub(iOz,dMz); dH1x = vec_sub(iH1x,dMx); dH1y = vec_sub(iH1y,dMy); dH1z = vec_sub(iH1z,dMz); dH2x = vec_sub(iH2x,dMx); dH2y = vec_sub(iH2y,dMy); dH2z = vec_sub(iH2z,dMz); dMx = vec_sub(iMx,dMx); dMy = vec_sub(iMy,dMy); dMz = vec_sub(iMz,dMz); rsqO = vec_madd(dOx,dOx,nul); rsqH1 = vec_madd(dH1x,dH1x,nul); rsqH2 = vec_madd(dH2x,dH2x,nul); rsqM = vec_madd(dMx,dMx,nul); rsqO = vec_madd(dOy,dOy,rsqO); rsqH1 = vec_madd(dH1y,dH1y,rsqH1); rsqH2 = vec_madd(dH2y,dH2y,rsqH2); rsqM = vec_madd(dMy,dMy,rsqM); rsqO = vec_madd(dOz,dOz,rsqO); rsqH1 = vec_madd(dH1z,dH1z,rsqH1); rsqH2 = vec_madd(dH2z,dH2z,rsqH2); rsqM = vec_madd(dMz,dMz,rsqM); rinvO = do_invsqrt(rsqO); do_3_invsqrt(rsqM,rsqH1,rsqH2,&rinvM,&rinvH1,&rinvH2); r = vec_madd(rsqO,rinvO,nul); tja = ntiA+2*type[jnra]; tjb = ntiA+2*type[jnrb]; tjc = ntiA+2*type[jnrc]; tjd = ntiA+2*type[jnrd]; /* load 4 j charges and multiply by iq */ jq=load_4_float(charge+jnra,charge+jnrb, charge+jnrc,charge+jnrd); load_4_pair(vdwparam+tja,vdwparam+tjb,vdwparam+tjc,vdwparam+tjd,&c6,&c12); do_vonly_4_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr); Vvdwtot = vec_madd(c6,VVd,Vvdwtot); Vvdwtot = vec_madd(c12,VVr,Vvdwtot); qqH = vec_madd(iqH,jq,nul); qqM = vec_madd(iqM,jq,nul); vctot = vec_madd(qqM,rinvM,vctot); vctot = vec_madd(qqH,rinvH1,vctot); vctot = vec_madd(qqH,rinvH2,vctot); } if(k<(nj1-2)) { jnra = jjnr[k]; jnrb = jjnr[k+1]; jnrc = jjnr[k+2]; j3a = 3*jnra; j3b = 3*jnrb; j3c = 3*jnrc; transpose_4_to_3(load_xyz(pos+j3a), load_xyz(pos+j3b), load_xyz(pos+j3c),nul,&dMx,&dMy,&dMz); dOx = vec_sub(iOx,dMx); dOy = vec_sub(iOy,dMy); dOz = vec_sub(iOz,dMz); dH1x = vec_sub(iH1x,dMx); dH1y = vec_sub(iH1y,dMy); dH1z = vec_sub(iH1z,dMz); dH2x = vec_sub(iH2x,dMx); dH2y = vec_sub(iH2y,dMy); dH2z = vec_sub(iH2z,dMz); dMx = vec_sub(iMx,dMx); dMy = vec_sub(iMy,dMy); dMz = vec_sub(iMz,dMz); rsqO = vec_madd(dOx,dOx,nul); rsqH1 = vec_madd(dH1x,dH1x,nul); rsqH2 = vec_madd(dH2x,dH2x,nul); rsqM = vec_madd(dMx,dMx,nul); rsqO = vec_madd(dOy,dOy,rsqO); rsqH1 = vec_madd(dH1y,dH1y,rsqH1); rsqH2 = vec_madd(dH2y,dH2y,rsqH2); rsqM = vec_madd(dMy,dMy,rsqM); rsqO = vec_madd(dOz,dOz,rsqO); rsqH1 = vec_madd(dH1z,dH1z,rsqH1); rsqH2 = vec_madd(dH2z,dH2z,rsqH2); rsqM = vec_madd(dMz,dMz,rsqM); rinvO = do_invsqrt(rsqO); do_3_invsqrt(rsqM,rsqH1,rsqH2,&rinvM,&rinvH1,&rinvH2); zero_highest_element_in_vector(&rinvO); zero_highest_element_in_vector(&rsqO); zero_highest_element_in_3_vectors(&rinvH1,&rinvH2,&rinvM); r = vec_madd(rsqO,rinvO,nul); jq=load_3_float(charge+jnra,charge+jnrb,charge+jnrc); tja = ntiA+2*type[jnra]; tjb = ntiA+2*type[jnrb]; tjc = ntiA+2*type[jnrc]; /* load 3 j charges and multiply by iq */ load_3_pair(vdwparam+tja,vdwparam+tjb,vdwparam+tjc,&c6,&c12); do_vonly_3_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr); Vvdwtot = vec_madd(c6,VVd,Vvdwtot); Vvdwtot = vec_madd(c12,VVr,Vvdwtot); qqH = vec_madd(iqH,jq,nul); qqM = vec_madd(iqM,jq,nul); vctot = vec_madd(qqM,rinvM,vctot); vctot = vec_madd(qqH,rinvH1,vctot); vctot = vec_madd(qqH,rinvH2,vctot); } else if(k<(nj1-1)) { jnra = jjnr[k]; jnrb = jjnr[k+1]; j3a = 3*jnra; j3b = 3*jnrb; transpose_2_to_3(load_xyz(pos+j3a), load_xyz(pos+j3b),&dMx,&dMy,&dMz); dOx = vec_sub(iOx,dMx); dOy = vec_sub(iOy,dMy); dOz = vec_sub(iOz,dMz); dH1x = vec_sub(iH1x,dMx); dH1y = vec_sub(iH1y,dMy); dH1z = vec_sub(iH1z,dMz); dH2x = vec_sub(iH2x,dMx); dH2y = vec_sub(iH2y,dMy); dH2z = vec_sub(iH2z,dMz); dMx = vec_sub(iMx,dMx); dMy = vec_sub(iMy,dMy); dMz = vec_sub(iMz,dMz); rsqO = vec_madd(dOx,dOx,nul); rsqH1 = vec_madd(dH1x,dH1x,nul); rsqH2 = vec_madd(dH2x,dH2x,nul); rsqM = vec_madd(dMx,dMx,nul); rsqO = vec_madd(dOy,dOy,rsqO); rsqH1 = vec_madd(dH1y,dH1y,rsqH1); rsqH2 = vec_madd(dH2y,dH2y,rsqH2); rsqM = vec_madd(dMy,dMy,rsqM); rsqO = vec_madd(dOz,dOz,rsqO); rsqH1 = vec_madd(dH1z,dH1z,rsqH1); rsqH2 = vec_madd(dH2z,dH2z,rsqH2); rsqM = vec_madd(dMz,dMz,rsqM); rinvO = do_invsqrt(rsqO); do_3_invsqrt(rsqM,rsqH1,rsqH2,&rinvM,&rinvH1,&rinvH2); zero_highest_2_elements_in_vector(&rinvO); zero_highest_2_elements_in_vector(&rsqO); zero_highest_2_elements_in_3_vectors(&rinvM,&rinvH1,&rinvH2); r = vec_madd(rsqO,rinvO,nul); tja = ntiA+2*type[jnra]; tjb = ntiA+2*type[jnrb]; /* load 2 j charges and multiply by iq */ jq=load_2_float(charge+jnra,charge+jnrb); load_2_pair(vdwparam+tja,vdwparam+tjb,&c6,&c12); do_vonly_2_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr); Vvdwtot = vec_madd(c6,VVd,Vvdwtot); Vvdwtot = vec_madd(c12,VVr,Vvdwtot); qqH = vec_madd(iqH,jq,nul); qqM = vec_madd(iqM,jq,nul); vctot = vec_madd(qqM,rinvM,vctot); vctot = vec_madd(qqH,rinvH1,vctot); vctot = vec_madd(qqH,rinvH2,vctot); } else if(k<nj1) { jnra = jjnr[k]; j3a = 3*jnra; transpose_1_to_3(load_xyz(pos+j3a),&dMx,&dMy,&dMz); dOx = vec_sub(iOx,dMx); dOy = vec_sub(iOy,dMy); dOz = vec_sub(iOz,dMz); dH1x = vec_sub(iH1x,dMx); dH1y = vec_sub(iH1y,dMy); dH1z = vec_sub(iH1z,dMz); dH2x = vec_sub(iH2x,dMx); dH2y = vec_sub(iH2y,dMy); dH2z = vec_sub(iH2z,dMz); dMx = vec_sub(iMx,dMx); dMy = vec_sub(iMy,dMy); dMz = vec_sub(iMz,dMz); rsqO = vec_madd(dOx,dOx,nul); rsqH1 = vec_madd(dH1x,dH1x,nul); rsqH2 = vec_madd(dH2x,dH2x,nul); rsqM = vec_madd(dMx,dMx,nul); rsqO = vec_madd(dOy,dOy,rsqO); rsqH1 = vec_madd(dH1y,dH1y,rsqH1); rsqH2 = vec_madd(dH2y,dH2y,rsqH2); rsqM = vec_madd(dMy,dMy,rsqM); rsqO = vec_madd(dOz,dOz,rsqO); rsqH1 = vec_madd(dH1z,dH1z,rsqH1); rsqH2 = vec_madd(dH2z,dH2z,rsqH2); rsqM = vec_madd(dMz,dMz,rsqM); rinvO = do_invsqrt(rsqO); do_3_invsqrt(rsqM,rsqH1,rsqH2,&rinvM,&rinvH1,&rinvH2); zero_highest_3_elements_in_vector(&rinvO); zero_highest_3_elements_in_vector(&rsqO); zero_highest_3_elements_in_3_vectors(&rinvH1,&rinvH2,&rinvM); r = vec_madd(rsqO,rinvO,nul); jq=load_1_float(charge+jnra); tja = ntiA+2*type[jnra]; /* load 1 j charge and multiply by iq */ load_1_pair(vdwparam+tja,&c6,&c12); do_vonly_1_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr); Vvdwtot = vec_madd(c6,VVd,Vvdwtot); Vvdwtot = vec_madd(c12,VVr,Vvdwtot); qqH = vec_madd(iqH,jq,nul); qqM = vec_madd(iqM,jq,nul); vctot = vec_madd(qqM,rinvM,vctot); vctot = vec_madd(qqH,rinvH1,vctot); vctot = vec_madd(qqH,rinvH2,vctot); } /* update outer data */ add_vector_to_float(Vc+gid[n],vctot); add_vector_to_float(Vvdw+gid[n],Vvdwtot); ninner += nj1 - nj0; } #ifdef GMX_THREADS nouter += nn1 - nn0; } while (nn1<nri); #else nouter = nri; #endif *outeriter = nouter; *inneriter = ninner; }
void nb_kernel030nf_ppc_altivec(int * p_nri, int iinr[], int jindex[], int jjnr[], int shift[], float shiftvec[], float fshift[], int gid[], float pos[], float faction[], float charge[], float * p_facel, float * p_krf, float * p_crf, float Vc[], int type[], int * p_ntype, float vdwparam[], float Vvdw[], float * p_tabscale, float VFtab[], float invsqrta[], float dvda[], float * p_gbtabscale, float GBtab[], int * p_nthreads, int * count, void * mtx, int * outeriter, int * inneriter, float * work) { vector float ix,iy,iz,shvec; vector float nul,tsc; vector float dx,dy,dz; vector float Vvdwtot,c6,c12; vector float rinv,r,rsq; vector float VVd,VVr; int n,k,ii,is3,ii3,ntiA,nj0,nj1; int jnra,jnrb,jnrc,jnrd; int j3a,j3b,j3c,j3d; int nri, ntype, nouter, ninner; int tja,tjb,tjc,tjd; #ifdef GMX_THREAD_SHM_FDECOMP int nn0, nn1; #endif nouter = 0; ninner = 0; nri = *p_nri; ntype = *p_ntype; nul=vec_zero(); tsc=load_float_and_splat(p_tabscale); #ifdef GMX_THREAD_SHM_FDECOMP nthreads = *p_nthreads; do { tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx); nn0 = *count; nn1 = nn0+(nri-nn0)/(2*nthreads)+3; *count = nn1; tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx); if(nn1>nri) nn1=nri; for(n=nn0; (n<nn1); n++) { #if 0 } /* maintain correct indentation even with conditional left braces */ #endif #else /* without tMPI_Threads */ for(n=0;n<nri;n++) { #endif is3 = 3*shift[n]; shvec = load_xyz(shiftvec+is3); ii = iinr[n]; ii3 = 3*ii; ix = load_xyz(pos+ii3); Vvdwtot = nul; ix = vec_add(ix,shvec); nj0 = jindex[n]; nj1 = jindex[n+1]; splat_xyz_to_vectors(ix,&ix,&iy,&iz); ntiA = 2*ntype*type[ii]; for(k=nj0; k<(nj1-3); k+=4) { jnra = jjnr[k]; jnrb = jjnr[k+1]; jnrc = jjnr[k+2]; jnrd = jjnr[k+3]; j3a = 3*jnra; j3b = 3*jnrb; j3c = 3*jnrc; j3d = 3*jnrd; transpose_4_to_3(load_xyz(pos+j3a), load_xyz(pos+j3b), load_xyz(pos+j3c), load_xyz(pos+j3d),&dx,&dy,&dz); dx = vec_sub(ix,dx); dy = vec_sub(iy,dy); dz = vec_sub(iz,dz); rsq = vec_madd(dx,dx,nul); rsq = vec_madd(dy,dy,rsq); rsq = vec_madd(dz,dz,rsq); rinv = do_invsqrt(rsq); r = vec_madd(rinv,rsq,nul); tja = ntiA+2*type[jnra]; tjb = ntiA+2*type[jnrb]; tjc = ntiA+2*type[jnrc]; tjd = ntiA+2*type[jnrd]; load_4_pair(vdwparam+tja,vdwparam+tjb,vdwparam+tjc,vdwparam+tjd,&c6,&c12); do_vonly_4_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr); Vvdwtot = vec_madd(c6,VVd,Vvdwtot); Vvdwtot = vec_madd(c12,VVr,Vvdwtot); } if(k<(nj1-1)) { jnra = jjnr[k]; jnrb = jjnr[k+1]; j3a = 3*jnra; j3b = 3*jnrb; transpose_2_to_3(load_xyz(pos+j3a), load_xyz(pos+j3b),&dx,&dy,&dz); dx = vec_sub(ix,dx); dy = vec_sub(iy,dy); dz = vec_sub(iz,dz); rsq = vec_madd(dx,dx,nul); rsq = vec_madd(dy,dy,rsq); rsq = vec_madd(dz,dz,rsq); zero_highest_2_elements_in_vector(&rsq); rinv = do_invsqrt(rsq); zero_highest_2_elements_in_vector(&rinv); r = vec_madd(rinv,rsq,nul); tja = ntiA+2*type[jnra]; tjb = ntiA+2*type[jnrb]; load_2_pair(vdwparam+tja,vdwparam+tjb,&c6,&c12); do_vonly_2_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr); Vvdwtot = vec_madd(c6,VVd,Vvdwtot); Vvdwtot = vec_madd(c12,VVr,Vvdwtot); k += 2; } if((nj1-nj0) & 0x1) { jnra = jjnr[k]; j3a = 3*jnra; transpose_1_to_3(load_xyz(pos+j3a),&dx,&dy,&dz); dx = vec_sub(ix,dx); dy = vec_sub(iy,dy); dz = vec_sub(iz,dz); rsq = vec_madd(dx,dx,nul); rsq = vec_madd(dy,dy,rsq); rsq = vec_madd(dz,dz,rsq); zero_highest_3_elements_in_vector(&rsq); rinv = do_invsqrt(rsq); zero_highest_3_elements_in_vector(&rinv); r = vec_madd(rinv,rsq,nul); tja = ntiA+2*type[jnra]; load_1_pair(vdwparam+tja,&c6,&c12); do_vonly_1_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr); Vvdwtot = vec_madd(c6,VVd,Vvdwtot); Vvdwtot = vec_madd(c12,VVr,Vvdwtot); } /* update outer data */ add_vector_to_float(Vvdw+gid[n],Vvdwtot); ninner += nj1 - nj0; } #ifdef GMX_THREAD_SHM_FDECOMP nouter += nn1 - nn0; } while (nn1<nri); #else nouter = nri; #endif *outeriter = nouter; *inneriter = ninner; }