C++ (Cpp) gmx_fjsp_set1_v2r8の例

コード例 #1

ファイル: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: daniellandau/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
    real             *ewtab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;
    gid              = nlist->gid;
    shiftvec         = fr->shift_vec[0];
    fshift           = fr->fshift[0];
    facel            = gmx_fjsp_set1_v2r8(fr->epsfac);

コード例 #2

ファイル: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: exianshine/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
    real             rswitch_scalar,d_scalar;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #3

ファイル: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: pjohansson/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
    real             *ewtab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #4

ファイル: nb_kernel_ElecRF_VdwNone_GeomW3P1_sparc64_hpc_ace_double.c プロジェクト: exianshine/gromacs

    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwioffset1;
    _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
    int              vdwioffset2;
    _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
    _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;
    gid              = nlist->gid;
    shiftvec         = fr->shift_vec[0];
    fshift           = fr->fshift[0];
    facel            = gmx_fjsp_set1_v2r8(fr->epsfac);

コード例 #5

ファイル: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_sparc64_hpc_ace_double.c プロジェクト: alwanderer/gromacs

    int              vdwioffset1;
    _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
    int              vdwioffset2;
    _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
    _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
    real             *vftab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #6

ファイル: nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: daniellandau/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
    real             *vftab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #7

ファイル: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: pjohansson/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
    real             *ewtab;
    _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
    real             rswitch_scalar,d_scalar;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;

コード例 #8

ファイル: nb_kernel_ElecNone_VdwLJSw_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: dkarkoulis/gromacs

    int              jnrA,jnrB;
    int              j_coord_offsetA,j_coord_offsetB;
    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
    real             rswitch_scalar,d_scalar;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #9

ファイル: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: MelroLeandro/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;

コード例 #10

ファイル: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: dkarkoulis/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;

コード例 #11

ファイル: nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: daniellandau/gromacs

    int              jnrA,jnrB;
    int              j_coord_offsetA,j_coord_offsetB;
    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8           c6grid_00;
    real                 *vdwgridparam;
    _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
    _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
    _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

コード例 #12

ファイル: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: rmcgibbo/gromacs

    int              jnrA,jnrB;
    int              j_coord_offsetA,j_coord_offsetB;
    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8           c6grid_00;
    real                 *vdwgridparam;
    _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
    _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
    _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

コード例 #13

ファイル: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: rbharath/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8           c6grid_00;
    real                 *vdwgridparam;
    _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
    _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
    _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
    _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
    real             *ewtab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];

コード例 #14

ファイル: nb_kernel_ElecEw_VdwLJ_GeomW3P1_sparc64_hpc_ace_double.c プロジェクト: pjohansson/gromacs

    int              vdwioffset1;
    _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
    int              vdwioffset2;
    _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
    _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
    real             *ewtab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #15

ファイル: nb_kernel_ElecRF_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: rmcgibbo/gromacs

    int              jnrA,jnrB;
    int              j_coord_offsetA,j_coord_offsetB;
    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;
    gid              = nlist->gid;
    shiftvec         = fr->shift_vec[0];
    fshift           = fr->fshift[0];
    facel            = gmx_fjsp_set1_v2r8(fr->epsfac);

コード例 #16

ファイル: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sparc64_hpc_ace_double.c プロジェクト: rmcgibbo/gromacs

    int              vdwioffset1;
    _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
    int              vdwioffset2;
    _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
    _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;

コード例 #17

ファイル: nb_kernel_ElecEwSh_VdwNone_GeomW3P1_sparc64_hpc_ace_double.c プロジェクト: rmcgibbo/gromacs

    int              vdwioffset1;
    _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
    int              vdwioffset2;
    _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
    _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
    real             *ewtab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;
    gid              = nlist->gid;
    shiftvec         = fr->shift_vec[0];
    fshift           = fr->fshift[0];
    facel            = gmx_fjsp_set1_v2r8(fr->epsfac);

コード例 #18

ファイル: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: alwanderer/gromacs

    int              jnrA,jnrB;
    int              j_coord_offsetA,j_coord_offsetB;
    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
    real             *vftab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #19

ファイル: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: MelroLeandro/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
    real             *vftab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #20

ファイル: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: MelroLeandro/gromacs

    int              jnrA,jnrB;
    int              j_coord_offsetA,j_coord_offsetB;
    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;

コード例 #21

ファイル: nb_kernel_ElecNone_VdwLJ_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: rmcgibbo/gromacs

    int              jnrA,jnrB;
    int              j_coord_offsetA,j_coord_offsetB;
    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;

コード例 #22

ファイル: nb_kernel_ElecCoul_VdwLJ_GeomW4P1_sparc64_hpc_ace_double.c プロジェクト: MelroLeandro/gromacs

    _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
    int              vdwioffset3;
    _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
    _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
    _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;

コード例 #23

ファイル: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: FoldingAtHome/gromacs

    int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
    int              jnrA,jnrB;
    int              j_coord_offsetA,j_coord_offsetB;
    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    _fjsp_v2r8       vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
    _fjsp_v2r8       minushalf = gmx_fjsp_set1_v2r8(-0.5);
    real             *invsqrta,*dvda,*gbtab;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
    real             *vftab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

コード例 #24

ファイル: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c プロジェクト: daniellandau/gromacs

    _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
    int              vdwioffset3;
    _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
    _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
    _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
    real             *vftab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #25

ファイル: nb_kernel_ElecEw_VdwLJ_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: MelroLeandro/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
    real             *ewtab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #26

ファイル: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: rmcgibbo/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
    real             *vftab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union {
        _fjsp_v2r8 simd;
        long long int i[2];
    } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;
    gid              = nlist->gid;

コード例 #27

ファイル: nb_kernel_ElecCoul_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: exianshine/gromacs

    int              jnrA,jnrB;
    int              j_coord_offsetA,j_coord_offsetB;
    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;
    gid              = nlist->gid;
    shiftvec         = fr->shift_vec[0];
    fshift           = fr->fshift[0];
    facel            = gmx_fjsp_set1_v2r8(fr->epsfac);

コード例 #28

ファイル: nb_kernel_ElecGB_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: rmcgibbo/gromacs

    int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
    int              jnrA,jnrB;
    int              j_coord_offsetA,j_coord_offsetB;
    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    _fjsp_v2r8       vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
    _fjsp_v2r8       minushalf = gmx_fjsp_set1_v2r8(-0.5);
    real             *invsqrta,*dvda,*gbtab;
    _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
    real             *vftab;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;

コード例 #29

ファイル: nb_kernel_ElecRF_VdwLJ_GeomP1P1_sparc64_hpc_ace_double.c プロジェクト: rmcgibbo/gromacs

    int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
    real             rcutoff_scalar;
    real             *shiftvec,*fshift,*x,*f;
    _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    int              nvdwtype;
    _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
    int              *vdwtype;
    real             *vdwparam;
    _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
    _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;

コード例 #30

ファイル: nb_kernel_ElecCoul_VdwNone_GeomW3P1_sparc64_hpc_ace_double.c プロジェクト: alwanderer/gromacs

    int              vdwioffset0;
    _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
    int              vdwioffset1;
    _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
    int              vdwioffset2;
    _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
    int              vdwjidx0A,vdwjidx0B;
    _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
    _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
    _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
    _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
    _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
    real             *charge;
    _fjsp_v2r8       itab_tmp;
    _fjsp_v2r8       dummy_mask,cutoff_mask;
    _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
    _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
    union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;

    x                = xx[0];
    f                = ff[0];

    nri              = nlist->nri;
    iinr             = nlist->iinr;
    jindex           = nlist->jindex;
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;
    gid              = nlist->gid;
    shiftvec         = fr->shift_vec[0];
    fshift           = fr->fshift[0];
    facel            = gmx_fjsp_set1_v2r8(fr->epsfac);