__m128d test_mm_min_sd(__m128d A, __m128d B) {
// DAG-LABEL: test_mm_min_sd
// DAG: call <2 x double> @llvm.x86.sse2.min.sd(<2 x double> %{{.*}}, <2 x double> %{{.*}})
//
// ASM-LABEL: test_mm_min_sd
// ASM: minsd
return _mm_min_sd(A, B);
}
DBL AVXFMA4Noise(const Vector3d& EPoint, int noise_generator)
{
DBL x, y, z;
DBL *mp;
int ix, iy, iz;
int ixiy_hash, ixjy_hash, jxiy_hash, jxjy_hash;
DBL sum;
// TODO FIXME - global statistics reference
// Stats[Calls_To_Noise]++;
if (noise_generator==kNoiseGen_Perlin)
{
// The 1.59 and 0.985 are to correct for some biasing problems with
// the random # generator used to create the noise tables. Final
// range of values is about 5.0e-4 below 0.0 and above 1.0. Mean
// value is 0.49 (ideally it would be 0.5).
sum = 0.5 * (1.59 * SolidNoise(EPoint) + 0.985);
// Clamp final value to 0-1 range
if (sum < 0.0) sum = 0.0;
if (sum > 1.0) sum = 1.0;
return sum;
}
x = EPoint[X];
y = EPoint[Y];
z = EPoint[Z];
/* its equivalent integer lattice point. */
/* ix = (int)x; iy = (int)y; iz = (long)z; */
/* JB fix for the range problem */
__m128d xy = _mm_setr_pd(x, y);
__m128d zn = _mm_set_sd(z);
__m128d epsy = _mm_set1_pd(1.0 - EPSILON);
__m128d xy_e = _mm_sub_pd(xy, epsy);
__m128d zn_e = _mm_sub_sd(zn, epsy);
__m128i tmp_xy = _mm_cvttpd_epi32(_mm_blendv_pd(xy, xy_e, xy));
__m128i tmp_zn = _mm_cvttpd_epi32(_mm_blendv_pd(zn, zn_e, zn));
__m128i noise_min_xy = _mm_setr_epi32(NOISE_MINX, NOISE_MINY, 0, 0);
__m128i noise_min_zn = _mm_set1_epi32(NOISE_MINZ);
__m128d xy_ixy = _mm_sub_pd(xy, _mm_cvtepi32_pd(tmp_xy));
__m128d zn_izn = _mm_sub_sd(zn, _mm_cvtepi32_pd(tmp_zn));
const __m128i fff = _mm_set1_epi32(0xfff);
__m128i i_xy = _mm_and_si128(_mm_sub_epi32(tmp_xy, noise_min_xy), fff);
__m128i i_zn = _mm_and_si128(_mm_sub_epi32(tmp_zn, noise_min_zn), fff);
ix = _mm_extract_epi32(i_xy, 0);
iy = _mm_extract_epi32(i_xy, 1);
iz = _mm_extract_epi32(i_zn, 0);
ixiy_hash = Hash2d(ix, iy);
jxiy_hash = Hash2d(ix + 1, iy);
ixjy_hash = Hash2d(ix, iy + 1);
jxjy_hash = Hash2d(ix + 1, iy + 1);
mp = &RTable[Hash1dRTableIndex(ixiy_hash, iz)];
DBL *mp2 = &RTable[Hash1dRTableIndex(ixjy_hash, iz)];
DBL *mp3 = &RTable[Hash1dRTableIndex(ixiy_hash, iz + 1)];
DBL *mp4 = &RTable[Hash1dRTableIndex(ixjy_hash, iz + 1)];
DBL *mp5 = &RTable[Hash1dRTableIndex(jxiy_hash, iz)];
DBL *mp6 = &RTable[Hash1dRTableIndex(jxjy_hash, iz)];
DBL *mp7 = &RTable[Hash1dRTableIndex(jxiy_hash, iz + 1)];
DBL *mp8 = &RTable[Hash1dRTableIndex(jxjy_hash, iz + 1)];
const __m128d three = _mm_set1_pd(3.0);
const __m128d two = _mm_set1_pd(2.0);
const __m128d one = _mm_set1_pd(1.0);
__m128d ix_mm = _mm_unpacklo_pd(xy_ixy, xy_ixy);
__m128d iy_mm = _mm_unpackhi_pd(xy_ixy, xy_ixy);
__m128d iz_mm = _mm_unpacklo_pd(zn_izn, zn_izn);
__m128d jx_mm = _mm_sub_pd(ix_mm, one);
__m128d jy_mm = _mm_sub_pd(iy_mm, one);
__m128d jz_mm = _mm_sub_pd(iz_mm, one);
__m128d mm_sxy = _mm_mul_pd(_mm_mul_pd(xy_ixy, xy_ixy), _mm_nmacc_pd(two, xy_ixy, three));
__m128d mm_sz = _mm_mul_pd(_mm_mul_pd(iz_mm, iz_mm), _mm_nmacc_pd(two, iz_mm, three));
__m128d mm_tz = _mm_sub_pd(one, mm_sz);
__m128d mm_txy = _mm_sub_pd(one, mm_sxy);
__m128d mm_tysy = _mm_unpackhi_pd(mm_txy, mm_sxy);
__m128d mm_txty_txsy = _mm_mul_pd(_mm_unpacklo_pd(mm_txy, mm_txy), mm_tysy);
__m128d mm_sxty_sxsy = _mm_mul_pd(_mm_unpacklo_pd(mm_sxy, mm_sxy), mm_tysy);
__m128d y_mm = _mm_unpacklo_pd(iy_mm, jy_mm);
__m128d mp_t1, mp_t2, mp1_mm, mp2_mm, mp4_mm, mp6_mm, sum_p, s_mm;
__m128d int_sum1 = _mm_setzero_pd();
s_mm = _mm_mul_pd(mm_txty_txsy, mm_tz);
INCRSUMP2(mp, mp2, s_mm, ix_mm, y_mm, iz_mm, int_sum1);
s_mm = _mm_mul_pd(mm_txty_txsy, mm_sz);
INCRSUMP2(mp3, mp4, s_mm, ix_mm, y_mm, jz_mm, int_sum1);
s_mm = _mm_mul_pd(mm_sxty_sxsy, mm_tz);
INCRSUMP2(mp5, mp6, s_mm, jx_mm, y_mm, iz_mm, int_sum1);
s_mm = _mm_mul_pd(mm_sxty_sxsy, mm_sz);
INCRSUMP2(mp7, mp8, s_mm, jx_mm, y_mm, jz_mm, int_sum1);
int_sum1 = _mm_hadd_pd(int_sum1, int_sum1);
if(noise_generator==kNoiseGen_RangeCorrected)
{
/* details of range here:
Min, max: -1.05242, 0.988997
Mean: -0.0191481, Median: -0.535493, Std Dev: 0.256828
We want to change it to as close to [0,1] as possible.
*/
const __m128d r2 = _mm_set_sd(0.48985582);
const __m128d r1r2 = _mm_set_sd(1.05242*0.48985582);
int_sum1 = _mm_macc_sd(int_sum1, r2, r1r2);
}
else
{
int_sum1 = _mm_add_sd(int_sum1, _mm_set_sd(0.5));
}
int_sum1 = _mm_min_sd(one, int_sum1);
int_sum1 = _mm_max_sd(_mm_setzero_pd(), int_sum1);
_mm_store_sd(&sum, int_sum1);
return (sum);
}
test (__m128d s1, __m128d s2)
{
return _mm_min_sd (s1, s2);
}
int
calc_gb_rad_still_sse2_double(t_commrec *cr, t_forcerec *fr,
int natoms, gmx_localtop_t *top,
const t_atomtypes *atype, double *x, t_nblist *nl,
gmx_genborn_t *born)
{
int i,k,n,ii,is3,ii3,nj0,nj1,offset;
int jnrA,jnrB,j3A,j3B;
int *mdtype;
double shX,shY,shZ;
int *jjnr;
double *shiftvec;
double gpi_ai,gpi2;
double factor;
double *gb_radius;
double *vsolv;
double *work;
double *dadx;
__m128d ix,iy,iz;
__m128d jx,jy,jz;
__m128d dx,dy,dz;
__m128d tx,ty,tz;
__m128d rsq,rinv,rinv2,rinv4,rinv6;
__m128d ratio,gpi,rai,raj,vai,vaj,rvdw;
__m128d ccf,dccf,theta,cosq,term,sinq,res,prod,prod_ai,tmp;
__m128d mask,icf4,icf6,mask_cmp;
const __m128d half = _mm_set1_pd(0.5);
const __m128d three = _mm_set1_pd(3.0);
const __m128d one = _mm_set1_pd(1.0);
const __m128d two = _mm_set1_pd(2.0);
const __m128d zero = _mm_set1_pd(0.0);
const __m128d four = _mm_set1_pd(4.0);
const __m128d still_p5inv = _mm_set1_pd(STILL_P5INV);
const __m128d still_pip5 = _mm_set1_pd(STILL_PIP5);
const __m128d still_p4 = _mm_set1_pd(STILL_P4);
factor = 0.5 * ONE_4PI_EPS0;
gb_radius = born->gb_radius;
vsolv = born->vsolv;
work = born->gpol_still_work;
jjnr = nl->jjnr;
shiftvec = fr->shift_vec[0];
dadx = fr->dadx;
jnrA = jnrB = 0;
jx = _mm_setzero_pd();
jy = _mm_setzero_pd();
jz = _mm_setzero_pd();
n = 0;
for(i=0;i<natoms;i++)
{
work[i]=0;
}
for(i=0;i<nl->nri;i++)
{
ii = nl->iinr[i];
ii3 = ii*3;
is3 = 3*nl->shift[i];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
nj0 = nl->jindex[i];
nj1 = nl->jindex[i+1];
ix = _mm_set1_pd(shX+x[ii3+0]);
iy = _mm_set1_pd(shY+x[ii3+1]);
iz = _mm_set1_pd(shZ+x[ii3+2]);
/* Polarization energy for atom ai */
gpi = _mm_setzero_pd();
rai = _mm_load1_pd(gb_radius+ii);
prod_ai = _mm_set1_pd(STILL_P4*vsolv[ii]);
for(k=nj0;k<nj1-1;k+=2)
{
jnrA = jjnr[k];
jnrB = jjnr[k+1];
j3A = 3*jnrA;
j3B = 3*jnrB;
GMX_MM_LOAD_1RVEC_2POINTERS_PD(x+j3A,x+j3B,jx,jy,jz);
GMX_MM_LOAD_2VALUES_PD(gb_radius+jnrA,gb_radius+jnrB,raj);
GMX_MM_LOAD_2VALUES_PD(vsolv+jnrA,vsolv+jnrB,vaj);
dx = _mm_sub_pd(ix,jx);
dy = _mm_sub_pd(iy,jy);
dz = _mm_sub_pd(iz,jz);
rsq = gmx_mm_calc_rsq_pd(dx,dy,dz);
rinv = gmx_mm_invsqrt_pd(rsq);
rinv2 = _mm_mul_pd(rinv,rinv);
rinv4 = _mm_mul_pd(rinv2,rinv2);
rinv6 = _mm_mul_pd(rinv4,rinv2);
rvdw = _mm_add_pd(rai,raj);
ratio = _mm_mul_pd(rsq, gmx_mm_inv_pd( _mm_mul_pd(rvdw,rvdw)));
mask_cmp = _mm_cmple_pd(ratio,still_p5inv);
/* gmx_mm_sincos_pd() is quite expensive, so avoid calculating it if we can! */
if( 0 == _mm_movemask_pd(mask_cmp) )
{
/* if ratio>still_p5inv for ALL elements */
ccf = one;
dccf = _mm_setzero_pd();
}
else
{
ratio = _mm_min_pd(ratio,still_p5inv);
theta = _mm_mul_pd(ratio,still_pip5);
gmx_mm_sincos_pd(theta,&sinq,&cosq);
term = _mm_mul_pd(half,_mm_sub_pd(one,cosq));
ccf = _mm_mul_pd(term,term);
dccf = _mm_mul_pd(_mm_mul_pd(two,term),
_mm_mul_pd(sinq,theta));
}
prod = _mm_mul_pd(still_p4,vaj);
icf4 = _mm_mul_pd(ccf,rinv4);
icf6 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four,ccf),dccf), rinv6);
GMX_MM_INCREMENT_2VALUES_PD(work+jnrA,work+jnrB,_mm_mul_pd(prod_ai,icf4));
gpi = _mm_add_pd(gpi, _mm_mul_pd(prod,icf4) );
_mm_store_pd(dadx,_mm_mul_pd(prod,icf6));
dadx+=2;
_mm_store_pd(dadx,_mm_mul_pd(prod_ai,icf6));
dadx+=2;
}
if(k<nj1)
{
jnrA = jjnr[k];
j3A = 3*jnrA;
GMX_MM_LOAD_1RVEC_1POINTER_PD(x+j3A,jx,jy,jz);
GMX_MM_LOAD_1VALUE_PD(gb_radius+jnrA,raj);
GMX_MM_LOAD_1VALUE_PD(vsolv+jnrA,vaj);
dx = _mm_sub_sd(ix,jx);
dy = _mm_sub_sd(iy,jy);
dz = _mm_sub_sd(iz,jz);
rsq = gmx_mm_calc_rsq_pd(dx,dy,dz);
rinv = gmx_mm_invsqrt_pd(rsq);
rinv2 = _mm_mul_sd(rinv,rinv);
rinv4 = _mm_mul_sd(rinv2,rinv2);
rinv6 = _mm_mul_sd(rinv4,rinv2);
rvdw = _mm_add_sd(rai,raj);
ratio = _mm_mul_sd(rsq, gmx_mm_inv_pd( _mm_mul_pd(rvdw,rvdw)));
mask_cmp = _mm_cmple_sd(ratio,still_p5inv);
/* gmx_mm_sincos_pd() is quite expensive, so avoid calculating it if we can! */
if( 0 == _mm_movemask_pd(mask_cmp) )
{
/* if ratio>still_p5inv for ALL elements */
ccf = one;
dccf = _mm_setzero_pd();
}
else
{
ratio = _mm_min_sd(ratio,still_p5inv);
theta = _mm_mul_sd(ratio,still_pip5);
gmx_mm_sincos_pd(theta,&sinq,&cosq);
term = _mm_mul_sd(half,_mm_sub_sd(one,cosq));
ccf = _mm_mul_sd(term,term);
dccf = _mm_mul_sd(_mm_mul_sd(two,term),
_mm_mul_sd(sinq,theta));
}
prod = _mm_mul_sd(still_p4,vaj);
icf4 = _mm_mul_sd(ccf,rinv4);
icf6 = _mm_mul_sd( _mm_sub_sd( _mm_mul_sd(four,ccf),dccf), rinv6);
GMX_MM_INCREMENT_1VALUE_PD(work+jnrA,_mm_mul_sd(prod_ai,icf4));
gpi = _mm_add_sd(gpi, _mm_mul_sd(prod,icf4) );
_mm_store_pd(dadx,_mm_mul_pd(prod,icf6));
dadx+=2;
_mm_store_pd(dadx,_mm_mul_pd(prod_ai,icf6));
dadx+=2;
}
gmx_mm_update_1pot_pd(gpi,work+ii);
}
/* Sum up the polarization energy from other nodes */
if(PARTDECOMP(cr))
{
gmx_sum(natoms, work, cr);
}
else if(DOMAINDECOMP(cr))
{
dd_atom_sum_real(cr->dd, work);
}
/* Compute the radii */
for(i=0;i<fr->natoms_force;i++) /* PELA born->nr */
{
if(born->use[i] != 0)
{
gpi_ai = born->gpol[i] + work[i]; /* add gpi to the initial pol energy gpi_ai*/
gpi2 = gpi_ai * gpi_ai;
born->bRad[i] = factor*gmx_invsqrt(gpi2);
fr->invsqrta[i] = gmx_invsqrt(born->bRad[i]);
}
}
/* Extra (local) communication required for DD */
if(DOMAINDECOMP(cr))
{
dd_atom_spread_real(cr->dd, born->bRad);
dd_atom_spread_real(cr->dd, fr->invsqrta);
}
return 0;
}
