Exemplo n.º 1
0
/* Calculate exponentials through SIMD */
gmx_inline static void calc_exponentials_q(int gmx_unused start, int end, real f, real *d_aligned, real *r_aligned, real *e_aligned)
{
    {
        const gmx_simd_real_t two = gmx_simd_set1_r(2.0);
        gmx_simd_real_t       f_simd;
        gmx_simd_real_t       lu;
        gmx_simd_real_t       tmp_d1, d_inv, tmp_r, tmp_e;
        int                   kx;
        f_simd = gmx_simd_set1_r(f);
        /* We only need to calculate from start. But since start is 0 or 1
         * and we want to use aligned loads/stores, we always start from 0.
         */
        for (kx = 0; kx < end; kx += GMX_SIMD_REAL_WIDTH)
        {
            tmp_d1   = gmx_simd_load_r(d_aligned+kx);
            d_inv    = gmx_simd_inv_r(tmp_d1);
            tmp_r    = gmx_simd_load_r(r_aligned+kx);
            tmp_r    = gmx_simd_exp_r(tmp_r);
            tmp_e    = gmx_simd_mul_r(f_simd, d_inv);
            tmp_e    = gmx_simd_mul_r(tmp_e, tmp_r);
            gmx_simd_store_r(e_aligned+kx, tmp_e);
        }
    }
}
Exemplo n.º 2
0
void set_pbc_simd(const t_pbc gmx_unused *pbc,
                  pbc_simd_t gmx_unused  *pbc_simd)
{
#ifdef GMX_SIMD_HAVE_REAL
    rvec inv_box_diag;
    int  d;

    /* Setting inv_bdiag to 0 effectively turns off PBC */
    clear_rvec(inv_box_diag);
    if (pbc != NULL)
    {
        for (d = 0; d < pbc->ndim_ePBC; d++)
        {
            inv_box_diag[d] = 1.0/pbc->box[d][d];
        }
    }

    pbc_simd->inv_bzz = gmx_simd_set1_r(inv_box_diag[ZZ]);
    pbc_simd->inv_byy = gmx_simd_set1_r(inv_box_diag[YY]);
    pbc_simd->inv_bxx = gmx_simd_set1_r(inv_box_diag[XX]);

    if (pbc != NULL)
    {
        pbc_simd->bzx = gmx_simd_set1_r(pbc->box[ZZ][XX]);
        pbc_simd->bzy = gmx_simd_set1_r(pbc->box[ZZ][YY]);
        pbc_simd->bzz = gmx_simd_set1_r(pbc->box[ZZ][ZZ]);
        pbc_simd->byx = gmx_simd_set1_r(pbc->box[YY][XX]);
        pbc_simd->byy = gmx_simd_set1_r(pbc->box[YY][YY]);
        pbc_simd->bxx = gmx_simd_set1_r(pbc->box[XX][XX]);
    }
    else
    {
        pbc_simd->bzx = gmx_simd_setzero_r();
        pbc_simd->bzy = gmx_simd_setzero_r();
        pbc_simd->bzz = gmx_simd_setzero_r();
        pbc_simd->byx = gmx_simd_setzero_r();
        pbc_simd->byy = gmx_simd_setzero_r();
        pbc_simd->bxx = gmx_simd_setzero_r();
    }
#endif
}
Exemplo n.º 3
0
/* Calculate exponentials through SIMD */
gmx_inline static void calc_exponentials_lj(int gmx_unused start, int end, real *r_aligned, real *factor_aligned, real *d_aligned)
{
    gmx_simd_real_t       tmp_r, tmp_d, tmp_fac, d_inv, tmp_mk;
    const gmx_simd_real_t sqr_PI = gmx_simd_sqrt_r(gmx_simd_set1_r(M_PI));
    int                   kx;
    for (kx = 0; kx < end; kx += GMX_SIMD_REAL_WIDTH)
    {
        /* We only need to calculate from start. But since start is 0 or 1
         * and we want to use aligned loads/stores, we always start from 0.
         */
        tmp_d = gmx_simd_load_r(d_aligned+kx);
        d_inv = gmx_simd_inv_r(tmp_d);
        gmx_simd_store_r(d_aligned+kx, d_inv);
        tmp_r = gmx_simd_load_r(r_aligned+kx);
        tmp_r = gmx_simd_exp_r(tmp_r);
        gmx_simd_store_r(r_aligned+kx, tmp_r);
        tmp_mk  = gmx_simd_load_r(factor_aligned+kx);
        tmp_fac = gmx_simd_mul_r(sqr_PI, gmx_simd_mul_r(tmp_mk, gmx_simd_erfc_r(tmp_mk)));
        gmx_simd_store_r(factor_aligned+kx, tmp_fac);
    }
}