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];
    nvdwtype         = fr->ntype;
    vdwparam         = fr->nbfp;
    vdwtype          = mdatoms->typeA;

    rcutoff_scalar   = fr->rvdw;
    rcutoff          = _mm_set1_pd(rcutoff_scalar);
    rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);

    sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
    rvdw             = _mm_set1_pd(fr->rvdw);

    /* Avoid stupid compiler warnings */
    jnrA = jnrB = 0;
    j_coord_offsetA = 0;
    j_coord_offsetB = 0;

    outeriter        = 0;
    inneriter        = 0;

    /* Start outer loop over neighborlists */
    for(iidx=0; iidx<nri; iidx++)
    {
    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            = _mm_set1_pd(fr->epsfac);
    charge           = mdatoms->chargeA;

    /* Setup water-specific parameters */
    inr              = nlist->iinr[0];
    iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
    iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
    iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));

    /* Avoid stupid compiler warnings */
    jnrA = jnrB = 0;
    j_coord_offsetA = 0;
    j_coord_offsetB = 0;

    outeriter        = 0;
    inneriter        = 0;

    /* Start outer loop over neighborlists */
    for(iidx=0; iidx<nri; iidx++)
    {
        /* Load shift vector for this list */
    jjnr             = nlist->jjnr;
    shiftidx         = nlist->shift;
    gid              = nlist->gid;
    shiftvec         = fr->shift_vec[0];
    fshift           = fr->fshift[0];
    facel            = _mm_set1_pd(fr->epsfac);
    charge           = mdatoms->chargeA;

    sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
    ewtab            = fr->ic->tabq_coul_FDV0;
    ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
    ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);

    /* Setup water-specific parameters */
    inr              = nlist->iinr[0];
    iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
    iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
    iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));

    /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
    rcutoff_scalar   = fr->rcoulomb;
    rcutoff          = _mm_set1_pd(rcutoff_scalar);
    rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);

    /* Avoid stupid compiler warnings */
    jnrA = jnrB = 0;
    j_coord_offsetA = 0;
    j_coord_offsetB = 0;

    outeriter        = 0;
    inneriter        = 0;
Пример #4
0
/*
 * Subtract off x0 & x1 contribution to all remaining equations using a
 * rank-2 update with mu=2, nu=3, ku=2.  This version is for 16 SSE regs.
 * nu is the # of RHS, ku is the number of equations solved, and mu is
 * unrolled only to enable vectorization & software pipelining of load/use.
 * Loop order is MKN, so that B is kept completely in registers, and
 * C and A are streamed in (and out, for C) from cache during the operation.
 */
ATL_SINLINE void ATL_rk2(ATL_CINT M, const TYPE *pA0, const TYPE *pA1,
                         const TYPE *pB0, const TYPE *pB1,
                         TYPE *C, ATL_CINT ldc0)
{
   ATL_CINT ldc=ldc0+ldc0;
   TYPE *pC0 = C, *pC1 = C+ldc, *pC2 = C+((ldc)<<1);
   ATL_INT i;
   ATL_CINT MM = (M&1) ? M-1 : M-2;
   register __m128d B00, B10, B01, B11, B02, B12;
   register __m128d C00, C01, C02, C10, C11, C12;
   register __m128d A, a;

   B00 = _mm_load_pd(pB0);
   B10 = _mm_load_pd(pB1);
   B01 = _mm_load_pd(pB0+2);
   B11 = _mm_load_pd(pB1+2);
   B02 = _mm_load_pd(pB0+4);
   B12 = _mm_load_pd(pB1+4);    	/* iB12, rB12 */


   C00 = _mm_load_pd(pC0);
   C01 = _mm_load_pd(pC1);
   C02 = _mm_load_pd(pC2);
   A = _mm_load_pd(pA0);                		/* iA00, rA00 */
   for (i=0; i < MM; i += 2, pA0 += 4, pA1 += 4, pC0 += 4, pC1 += 4, pC2 += 4)
   {
      register __m128d b;
/*
 *    K=0, M=[0,1], apply real components of B0x
 */
      b = _mm_movedup_pd(B00);			/* rB00,      rB00 */
      b = _mm_mul_pd(b, A);                     /* iA00*rB00, rA00*rB00 */
      C00 = _mm_add_pd(C00, b);
         a = (__m128d)_mm_shuffle_epi32((__m128i)A, 0x4E);  	/* rA00, iA00 */
      b = _mm_movedup_pd(B01);
      b = _mm_mul_pd(b, A);
      C01 = _mm_add_pd(C01, b);
         C10 = _mm_load_pd(pC0+2);
      b = _mm_movedup_pd(B02);
      b = _mm_mul_pd(b, A);
      C02 = _mm_add_pd(C02, b);
         A = _mm_load_pd(pA1);                		/* iA01, rA01 */
/*
 *    K=0, M=0, apply imaginary components of B0x
 */
      b = (__m128d)_mm_shuffle_epi32((__m128i)B00, 0xEE); /* iB00, iB00 */
      b = _mm_mul_pd(b, a);                     /* rA00*iB00, iA00*iB00 */
      C00 = _mm_addsub_pd(C00, b);
         C11 = _mm_load_pd(pC1+2);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B01, 0xEE);
      b = _mm_mul_pd(b, a);
      C01 = _mm_addsub_pd(C01, b);
         C12 = _mm_load_pd(pC2+2);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B02, 0xEE);
      b = _mm_mul_pd(b, a);
      C02 = _mm_addsub_pd(C02, b);
/*
 *    K=1, M=0, apply real components of B1x
 */
      b = _mm_movedup_pd(B10);			/* rB10,      rB10 */
      b = _mm_mul_pd(b, A);                     /* iA01*rB10, rA01*rB10 */
      C00 = _mm_add_pd(C00, b);
      a = (__m128d)_mm_shuffle_epi32((__m128i)A, 0x4E);  	/* rA01, iA01 */
      b = _mm_movedup_pd(B11);
      b = _mm_mul_pd(b, A);
      C01 = _mm_add_pd(C01, b);
      b = _mm_movedup_pd(B12);
      b = _mm_mul_pd(b, A);
      C02 = _mm_add_pd(C02, b);
         A = _mm_load_pd(pA0+2);                /* iA10, rA10 */
/*
 *    K=1, M=0, apply imaginary components of B1x
 */
      b = (__m128d)_mm_shuffle_epi32((__m128i)B10, 0xEE); /* iB10, iB10 */
      b = _mm_mul_pd(b, a);                     /* rA01*iB10, iA01*iB10 */
      C00 = _mm_addsub_pd(C00, b);
         _mm_store_pd(pC0, C00);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B11, 0xEE);
      b = _mm_mul_pd(b, a);
      C01 = _mm_addsub_pd(C01, b);
         _mm_store_pd(pC1, C01);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B12, 0xEE);
      b = _mm_mul_pd(b, a);
      C02 = _mm_addsub_pd(C02, b);
         _mm_store_pd(pC2, C02);
/*
 *    K=0, M=1, apply real components of B0x
 */
      b = _mm_movedup_pd(B00);			/* rB00,      rB00 */
      b = _mm_mul_pd(b, A);                     /* iA10*rB00, rA10*rB00 */
      C10 = _mm_add_pd(C10, b);
         a = (__m128d)_mm_shuffle_epi32((__m128i)A, 0x4E);  	/* rA10, iA10 */
      b = _mm_movedup_pd(B01);
      b = _mm_mul_pd(b, A);
      C11 = _mm_add_pd(C11, b);
         C00 = _mm_load_pd(pC0+4);
      b = _mm_movedup_pd(B02);
      b = _mm_mul_pd(b, A);
      C12 = _mm_add_pd(C12, b);
         A = _mm_load_pd(pA1+2);               		/* iA11, rA11 */
/*
 *    K=0, M=1, apply imaginary components of B0x
 */
      b = (__m128d)_mm_shuffle_epi32((__m128i)B00, 0xEE); /* iB00, iB00 */
      b = _mm_mul_pd(b, a);                     /* rA10*iB00, iA10*iB00 */
      C10 = _mm_addsub_pd(C10, b);
         C01 = _mm_load_pd(pC1+4);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B01, 0xEE);
      b = _mm_mul_pd(b, a);
      C11 = _mm_addsub_pd(C11, b);
         C02 = _mm_load_pd(pC2+4);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B02, 0xEE);
      b = _mm_mul_pd(b, a);
      C12 = _mm_addsub_pd(C12, b);
/*
 *    K=1, M=1, apply real components of B1x
 */
      b = _mm_movedup_pd(B10);			/* rB10,      rB10 */
      b = _mm_mul_pd(b, A);                     /* iA11*rB10, rA11*rB10 */
      C10 = _mm_add_pd(C10, b);
      a = (__m128d)_mm_shuffle_epi32((__m128i)A, 0x4E);  	/* rA11, iA11 */
      b = _mm_movedup_pd(B11);
      b = _mm_mul_pd(b, A);
      C11 = _mm_add_pd(C11, b);
      b = _mm_movedup_pd(B12);
      b = _mm_mul_pd(b, A);
      C12 = _mm_add_pd(C12, b);
         A = _mm_load_pd(pA0+4);               		/* iA20, rA20 */
/*
 *    K=1, M=1, apply imaginary components of B1x
 */
      b = (__m128d)_mm_shuffle_epi32((__m128i)B10, 0xEE); /* iB10, iB10 */
      b = _mm_mul_pd(b, a);                     /* rA11*iB10, iA11*iB10 */
      C10 = _mm_addsub_pd(C10, b);
         _mm_store_pd(pC0+2, C10);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B11, 0xEE);
      b = _mm_mul_pd(b, a);
      C11 = _mm_addsub_pd(C11, b);
         _mm_store_pd(pC1+2, C11);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B12, 0xEE);
      b = _mm_mul_pd(b, a);
      C12 = _mm_addsub_pd(C12, b);
         _mm_store_pd(pC2+2, C12);
   }
/*
 * Drain pipes
 */
   {
      register __m128d b;
/*
 *    K=0, M=[0,1], apply real components of B0x
 */
      b = _mm_movedup_pd(B00);			/* rB00,      rB00 */
      b = _mm_mul_pd(b, A);                     /* iA00*rB00, rA00*rB00 */
      C00 = _mm_add_pd(C00, b);
         a = (__m128d)_mm_shuffle_epi32((__m128i)A, 0x4E);  	/* rA00, iA00 */
      b = _mm_movedup_pd(B01);
      b = _mm_mul_pd(b, A);
      C01 = _mm_add_pd(C01, b);
      b = _mm_movedup_pd(B02);
      b = _mm_mul_pd(b, A);
      C02 = _mm_add_pd(C02, b);
         A = _mm_load_pd(pA1);                		/* iA01, rA01 */
/*
 *    K=0, M=0, apply imaginary components of B0x
 */
      b = (__m128d)_mm_shuffle_epi32((__m128i)B00, 0xEE); /* iB00, iB00 */
      b = _mm_mul_pd(b, a);                     /* rA00*iB00, iA00*iB00 */
      C00 = _mm_addsub_pd(C00, b);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B01, 0xEE);
      b = _mm_mul_pd(b, a);
      C01 = _mm_addsub_pd(C01, b);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B02, 0xEE);
      b = _mm_mul_pd(b, a);
      C02 = _mm_addsub_pd(C02, b);
/*
 *    K=1, M=0, apply real components of B1x
 */
      b = _mm_movedup_pd(B10);			/* rB10,      rB10 */
      b = _mm_mul_pd(b, A);                     /* iA01*rB10, rA01*rB10 */
      C00 = _mm_add_pd(C00, b);
      a = (__m128d)_mm_shuffle_epi32((__m128i)A, 0x4E);  	/* rA01, iA01 */
      b = _mm_movedup_pd(B11);
      b = _mm_mul_pd(b, A);
      C01 = _mm_add_pd(C01, b);
      b = _mm_movedup_pd(B12);
      b = _mm_mul_pd(b, A);
      C02 = _mm_add_pd(C02, b);
/*
 *    K=1, M=0, apply imaginary components of B1x
 */
      b = (__m128d)_mm_shuffle_epi32((__m128i)B10, 0xEE); /* iB10, iB10 */
      b = _mm_mul_pd(b, a);                     /* rA01*iB10, iA01*iB10 */
      C00 = _mm_addsub_pd(C00, b);
         _mm_store_pd(pC0, C00);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B11, 0xEE);
      b = _mm_mul_pd(b, a);
      C01 = _mm_addsub_pd(C01, b);
         _mm_store_pd(pC1, C01);
      b = (__m128d)_mm_shuffle_epi32((__m128i)B12, 0xEE);
      b = _mm_mul_pd(b, a);
      C02 = _mm_addsub_pd(C02, b);
         _mm_store_pd(pC2, C02);
      if (!(M&1))
      {
         C10 = _mm_load_pd(pC0+2);
         C11 = _mm_load_pd(pC1+2);
         C12 = _mm_load_pd(pC2+2);
         A = _mm_load_pd(pA0+2);                /* iA10, rA10 */
/*
 *       K=0, M=1, apply real components of B0x
 */
         b = _mm_movedup_pd(B00);			/* rB00,      rB00 */
         b = _mm_mul_pd(b, A);                     /* iA10*rB00, rA10*rB00 */
         C10 = _mm_add_pd(C10, b);
            a = (__m128d)_mm_shuffle_epi32((__m128i)A, 0x4E);  	/* rA10, iA10 */
         b = _mm_movedup_pd(B01);
         b = _mm_mul_pd(b, A);
         C11 = _mm_add_pd(C11, b);
         b = _mm_movedup_pd(B02);
         b = _mm_mul_pd(b, A);
         C12 = _mm_add_pd(C12, b);
            A = _mm_load_pd(pA1+2);               		/* iA11, rA11 */
/*
 *       K=0, M=1, apply imaginary components of B0x
 */
         b = (__m128d)_mm_shuffle_epi32((__m128i)B00, 0xEE); /* iB00, iB00 */
         b = _mm_mul_pd(b, a);                     /* rA10*iB00, iA10*iB00 */
         C10 = _mm_addsub_pd(C10, b);
         b = (__m128d)_mm_shuffle_epi32((__m128i)B01, 0xEE);
         b = _mm_mul_pd(b, a);
         C11 = _mm_addsub_pd(C11, b);
         b = (__m128d)_mm_shuffle_epi32((__m128i)B02, 0xEE);
         b = _mm_mul_pd(b, a);
         C12 = _mm_addsub_pd(C12, b);
/*
 *       K=1, M=1, apply real components of B1x
 */
         b = _mm_movedup_pd(B10);			/* rB10,      rB10 */
         b = _mm_mul_pd(b, A);                     /* iA11*rB10, rA11*rB10 */
         C10 = _mm_add_pd(C10, b);
         a = (__m128d)_mm_shuffle_epi32((__m128i)A, 0x4E);  	/* rA11, iA11 */
         b = _mm_movedup_pd(B11);
         b = _mm_mul_pd(b, A);
         C11 = _mm_add_pd(C11, b);
         b = _mm_movedup_pd(B12);
         b = _mm_mul_pd(b, A);
         C12 = _mm_add_pd(C12, b);
/*
 *       K=1, M=1, apply imaginary components of B1x
 */
         b = (__m128d)_mm_shuffle_epi32((__m128i)B10, 0xEE); /* iB10, iB10 */
         b = _mm_mul_pd(b, a);                     /* rA11*iB10, iA11*iB10 */
         C10 = _mm_addsub_pd(C10, b);
            _mm_store_pd(pC0+2, C10);
         b = (__m128d)_mm_shuffle_epi32((__m128i)B11, 0xEE);
         b = _mm_mul_pd(b, a);
         C11 = _mm_addsub_pd(C11, b);
            _mm_store_pd(pC1+2, C11);
         b = (__m128d)_mm_shuffle_epi32((__m128i)B12, 0xEE);
         b = _mm_mul_pd(b, a);
         C12 = _mm_addsub_pd(C12, b);
            _mm_store_pd(pC2+2, C12);
      }
   }
}
    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];
    nvdwtype         = fr->ntype;
    vdwparam         = fr->nbfp;
    vdwtype          = mdatoms->typeA;
    vdwgridparam     = fr->ljpme_c6grid;
    sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
    ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
    ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));

    /* Avoid stupid compiler warnings */
    jnrA = jnrB = 0;
    j_coord_offsetA = 0;
    j_coord_offsetB = 0;

    outeriter        = 0;
    inneriter        = 0;

    /* Start outer loop over neighborlists */
    for(iidx=0; iidx<nri; iidx++)
    {
        /* Load shift vector for this list */
        i_shift_offset   = DIM*shiftidx[iidx];