/**
* Processes two doubles at a time
*/
int
_mandelbrot_2( double const * const c_re_arg,
double const * const c_im_arg,
int max_iter
)
{
__m128d z_re = _mm_load_pd(c_re_arg);
__m128d z_im = _mm_load_pd(c_im_arg);
__m128d y_re;
__m128d y_im;
__m128d c_re = z_re;
__m128d c_im = z_im;
__m128i count = _mm_set1_epi64x(0);
__m128d md;
__m128d mt;
__m128i mi = _mm_set1_epi16(0xffff);;
__m128d two = _mm_set1_pd(2.0);
__m128i one = _mm_set1_epi64x(1);
for (int i = 0; i<max_iter; i+=1)
{
// y = z .* z;
y_re = _mm_mul_pd(z_re, z_re);
y_im = _mm_mul_pd(z_im, z_im);
// y = z * z;
y_re = _mm_sub_pd(y_re, y_im);
y_im = _mm_mul_pd(z_re, z_im);
y_im = _mm_add_pd(y_im, y_im);
// z = z * z + c
z_re = _mm_add_pd(y_re, c_re);
z_im = _mm_add_pd(y_im, c_im);
// if condition
// md = _mm_add_pd(z_re, z_im);
// md = _mm_cmplt_pd(md, four);
md = _mm_cmplt_pd(z_re, two);
mt = _mm_cmplt_pd(z_im, two);
md = _mm_and_pd(md, mt);
mi = _mm_and_si128(mi, (__m128i) md);
// PRINT_M128I(mi);
if ( !_mm_movemask_pd(md) ) { break; }
// count iterations
count = _mm_add_epi64( count, _mm_and_si128( mi, one) );
}
int val;
count = _mm_add_epi64( _mm_srli_si128(count, 8), count );
val = _mm_cvtsi128_si64( count );
return val;
}
void*drawman(void*x){
int c=col++;
unsigned _m=mx,mxx=16777216/_m;
double _x=xx,_y=yy,_w=wh;
do{
__m128d cr=_mm_set1_pd(_x+_w*c);
for(int j=0;j<512;j+=2){
__m128d zr=cr,
zi=_mm_set_pd(_y+_w*j,_y+_w*(j+1)),ci=zi,
zr2=_mm_mul_pd(zr,zr),zi2=_mm_mul_pd(zi,zi);
unsigned mk=mx-1;
uint64_t kk[2]__attribute__((aligned(16)))={mk,mk};
__m128i k=_mm_load_si128((__m128i*)kk);
do{
zi=_mm_mul_pd(zi,zr);
zi=_mm_add_pd(_mm_add_pd(zi,zi),ci);
zr=_mm_add_pd(_mm_sub_pd(zr2,zi2),cr);
zr2=_mm_mul_pd(zr,zr);
zi2=_mm_mul_pd(zi,zi);
__m128d n=_mm_cmplt_pd(_mm_add_pd(zr2,zi2),_mm_set1_pd(4));
if(!_mm_movemask_pd(n))break;
k=_mm_add_epi64(k,_mm_castpd_si128(n));
}while(--mk);
_mm_store_si128((__m128i*)kk,k);
manor[c][j]=kk[1]*mxx>>16;
manor[c][j+1]=kk[0]*mxx>>16;
}
done[c>>6]|=1ULL<<(c&63);
c=col++;
}while(c<512&&!pull);
}
__m128d test_mm_cmplt_pd(__m128d A, __m128d B) {
// DAG-LABEL: test_mm_cmplt_pd
// DAG: call <2 x double> @llvm.x86.sse2.cmp.pd(<2 x double> %{{.*}}, <2 x double> %{{.*}}, i8 1)
//
// ASM-LABEL: test_mm_cmplt_pd
// ASM: cmpltpd
return _mm_cmplt_pd(A, B);
}
void _SIMD_cmplt_pd(__SIMDd a, __SIMDd b, void** resultPtr)
{
__SIMDd* result = (__SIMDd*)malloc(sizeof(__SIMDd));
*resultPtr = result;
#ifdef USE_SSE
*result = _mm_cmplt_pd(a,b);
#elif defined USE_AVX
*result = _mm256_cmp(a,b,17);
#elif defined USE_IBM
*result = vec_cmplt(a,b);
#endif
}
BI_FORCE_INLINE inline sse_double operator<(const sse_double& o1,
const sse_double& o2) {
sse_double res;
res.packed = _mm_cmplt_pd(o1.packed, o2.packed);
return res;
}
double bst_compute_123_m128_unaligned8_maskstore( void*_bst_obj, double* p, double* q, size_t nn ) {
segments_t* mem = (segments_t*) _bst_obj;
int n, i, r, l_end, j, l_end_pre;
double t, e_tmp;
double* e = mem->e, *w = mem->w;
int* root = mem->r;
__m128d v_tmp;
__m128d v00, v01, v02, v03;
__m128d v10, v11, v12, v13;
__m128d v20, v21, v22, v23;
__m128d v30, v31, v32, v33;
__m128i v_cur_roots;
__m128 v_rootmask0, v_rootmask1;
// initialization
// mem->n = nn;
n = nn; // subtractions with n potentially negative. say hello to all the bugs
int idx1, idx2, idx3;
idx1 = IDX(n,n);
e[idx1] = q[n];
idx1++;
for (i = n-1; i >= 0; --i) {
idx1 -= 2*(n-i)+1;
idx2 = idx1 + 1;
e[idx1] = q[i];
w[idx1] = q[i];
for (j = i+1; j < n+1; ++j,++idx2) {
e[idx2] = INFINITY;
w[idx2] = w[idx2-1] + p[j-1] + q[j];
}
idx3 = idx1;
for (r = i; r < n; ++r) {
// idx2 = IDX(r+1, r+1);
idx1 = idx3;
l_end = idx2 + (n-r);
// l_end points to the first entry after the current row
e_tmp = e[idx1++];
// calculate until a multiple of 8 doubles is left
// 8 = 4 * 2 128-bit vectors
l_end_pre = idx2 + ((n-r)&7);
for( ; (idx2 < l_end_pre) && (idx2 < l_end); ++idx2 ) {
t = e_tmp + e[idx2] + w[idx1];
if (t < e[idx1]) {
e[idx1] = t;
root[idx1] = r;
}
idx1++;
}
v_tmp = _mm_set_pd( e_tmp, e_tmp );
// execute the shit for 4 vectors of size 2
v_cur_roots = _mm_set_epi32(r, r, r, r);
for( ; idx2 < l_end; idx2 += 8 ) {
v01 = _mm_loadu_pd( &w[idx1 ] );
v11 = _mm_loadu_pd( &w[idx1+2] );
v21 = _mm_loadu_pd( &w[idx1+4] );
v31 = _mm_loadu_pd( &w[idx1+6] );
v00 = _mm_loadu_pd( &e[idx2 ] );
v01 = _mm_add_pd( v01, v_tmp );
v10 = _mm_loadu_pd( &e[idx2+2] );
v11 = _mm_add_pd( v11, v_tmp );
v20 = _mm_loadu_pd( &e[idx2+4] );
v21 = _mm_add_pd( v21, v_tmp );
v30 = _mm_loadu_pd( &e[idx2+6] );
v31 = _mm_add_pd( v31, v_tmp );
v01 = _mm_add_pd( v01, v00 );
v03 = _mm_loadu_pd( &e[idx1 ] );
v11 = _mm_add_pd( v11, v10 );
v13 = _mm_loadu_pd( &e[idx1+2] );
v21 = _mm_add_pd( v21, v20 );
v23 = _mm_loadu_pd( &e[idx1+4] );
v31 = _mm_add_pd( v31, v30 );
v33 = _mm_loadu_pd( &e[idx1+6] );
v02 = _mm_cmplt_pd( v01, v03 );
v12 = _mm_cmplt_pd( v11, v13 );
v22 = _mm_cmplt_pd( v21, v23 );
v32 = _mm_cmplt_pd( v31, v33 );
_mm_maskstore_pd( &e[idx1 ],
_mm_castpd_si128( v02 ), v01 );
_mm_maskstore_pd( &e[idx1+2],
_mm_castpd_si128( v12 ), v11 );
_mm_maskstore_pd( &e[idx1+4],
_mm_castpd_si128( v22 ), v21 );
_mm_maskstore_pd( &e[idx1+6],
_mm_castpd_si128( v32 ), v31 );
v_rootmask0 = _mm_shuffle_ps(
_mm_castpd_ps( v02 ),
_mm_castpd_ps( v12 ),
_MM_SHUFFLE(0,2,0,2) );
v_rootmask1 = _mm_shuffle_ps(
_mm_castpd_ps( v12 ),
_mm_castpd_ps( v22 ),
_MM_SHUFFLE(0,2,0,2) );
_mm_maskstore_ps( &root[idx1],
_mm_castps_si128( v_rootmask0 ),
_mm_castsi128_ps( v_cur_roots ) );
_mm_maskstore_ps( &root[idx1+4],
_mm_castps_si128( v_rootmask1 ),
_mm_castsi128_ps( v_cur_roots ) );
idx1 += 8;
}
idx3++;
}
}
return e[IDX(0,n)];
}
{
template<class Dummy>
struct call< tag::is_less_ ( tag::simd_<tag::double_,tag::sse_>
, tag::simd_<tag::double_,tag::sse_>
)
, tag::cpu_, Dummy
>
: callable
{
template<class Sig> struct result;
template<class This,class A0>
struct result<This(A0,A0)> : meta::strip<A0> {};
NT2_FUNCTOR_CALL(2)
{
A0 that = { _mm_cmplt_pd(a0,a1) };
return that;
}
};
} }
////////////////////////////////////////////////////////////////////////////////
// Overloads implementation for float
////////////////////////////////////////////////////////////////////////////////
NT2_REGISTER_DISPATCH ( tag::is_less_, tag::cpu_, (A0)
, ((simd_<float_<A0>,tag::sse_>))
((simd_<float_<A0>,tag::sse_>))
);
namespace nt2 { namespace ext
{
double bst_compute_121_m128_aligned4( void*_bst_obj, double* p, double* q, size_t nn ) {
segments_t* mem = (segments_t*) _bst_obj;
int n, i, r, l_end, l_end_pre, j;
double t, e_tmp;
double* e = mem->e, *w = mem->w;
int* root = mem->r;
__m128d v_tmp;
__m128d v00, v01, v02, v03;
__m128d v10, v11, v12, v13;
__m128i v_cur_roots, v_old_roots, v_new_roots;
__m128 v_rootmask;
// initialization
// mem->n = nn;
n = nn; // subtractions with n potentially negative. say hello to all the bugs
int idx1, idx2, idx3, pad, pad_r;
idx1 = (n+1)*(n+2)/2 + n/2;
e[idx1] = q[n];
idx1++;
pad = 1;
// pad contains the padding for row i+1
// for row n it's always 1
for (i = n-1; i >= 0; --i) {
idx1 -= 2*(n-i)+1 + pad;
idx2 = idx1 + 1;
e[idx1] = q[i];
w[idx1] = q[i];
for (j = i+1; j < n+1; ++j,++idx2) {
e[idx2] = INFINITY;
w[idx2] = w[idx2-1] + p[j-1] + q[j];
}
// idx2 now points to the beginning of the next line.
idx2 += pad; // padding of line i+1
idx3 = idx1;
pad_r = pad; // padding of line r
for (r = i; r < n; ++r) {
pad_r = !pad_r; // padding of line r+1
// idx2 = IDX(r+1, r+1);
idx1 = idx3;
l_end = idx2 + (n-r);
e_tmp = e[idx1++];
// calculate until a multiple of 8 doubles is left
// 8 = 4 * 2 128-bit vectors
l_end_pre = idx2 + ((n-r)&3);
for( ; (idx2 < l_end_pre) && (idx2 < l_end); ++idx2 ) {
t = e_tmp + e[idx2] + w[idx1];
if (t < e[idx1]) {
e[idx1] = t;
root[idx1] = r;
}
idx1++;
}
v_tmp = _mm_set_pd( e_tmp, e_tmp );
// execute the shit for 4 vectors of size 2
v_cur_roots = _mm_set_epi32(r, r, r, r);
for( ; idx2 < l_end; idx2 += 4 ) {
v01 = _mm_load_pd( &w[idx1 ] );
v11 = _mm_load_pd( &w[idx1+2] );
v00 = _mm_load_pd( &e[idx2 ] );
v01 = _mm_add_pd( v01, v_tmp ); // supoptimal for raw-dependency
v10 = _mm_load_pd( &e[idx2+2] );
v11 = _mm_add_pd( v11, v_tmp );
v01 = _mm_add_pd( v01, v00 );
v03 = _mm_load_pd( &e[idx1 ] );
v11 = _mm_add_pd( v11, v10 );
v13 = _mm_load_pd( &e[idx1+2] );
v02 = _mm_cmplt_pd( v01, v03 );
v12 = _mm_cmplt_pd( v11, v13 );
v00 = _mm_or_pd( _mm_and_pd( v02, v01 ), _mm_andnot_pd( v02, v03 ));
v10 = _mm_or_pd( _mm_and_pd( v12, v11 ), _mm_andnot_pd( v12, v13 ));
_mm_store_pd( &e[idx1 ], v00 );
_mm_store_pd( &e[idx1+2], v10 );
v_rootmask = _mm_shuffle_ps(
_mm_castpd_ps( v02 ),
_mm_castpd_ps( v12 ),
_MM_SHUFFLE(0,2,0,2) );
v_old_roots = _mm_lddqu_si128( &root[idx1] );
v_new_roots = _mm_or_si128(
_mm_and_si128( v_cur_roots,
_mm_castps_si128( v_rootmask ) ),
_mm_andnot_si128( v_old_roots,
_mm_castps_si128( v_rootmask ) )
);
_mm_storeu_si128( &root[idx1], v_new_roots );
idx1 += 4;
}
idx2 += pad_r;
idx3++;
}
pad = !pad;
// every other line as padding 0, or 1, respectively
}
// if n is even, the total number of entries in the first
// row of the table is odd, so we need padding
return e[n + !(n&1)];
}
int
calc_gb_rad_hct_obc_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,t_mdatoms *md,int gb_algorithm)
{
int i,ai,k,n,ii,ii3,is3,nj0,nj1,at0,at1,offset;
int jnrA,jnrB;
int j3A,j3B;
double shX,shY,shZ;
double rr,rr_inv,rr_inv2,sum_tmp,sum,sum2,sum3,gbr;
double sum_ai2, sum_ai3,tsum,tchain,doffset;
double *obc_param;
double *gb_radius;
double *work;
int * jjnr;
double *dadx;
double *shiftvec;
double min_rad,rad;
__m128d ix,iy,iz,jx,jy,jz;
__m128d dx,dy,dz,t1,t2,t3,t4;
__m128d rsq,rinv,r;
__m128d rai,rai_inv,raj, raj_inv,rai_inv2,sk,sk2,lij,dlij,duij;
__m128d uij,lij2,uij2,lij3,uij3,diff2;
__m128d lij_inv,sk2_inv,prod,log_term,tmp,tmp_sum;
__m128d sum_ai, tmp_ai,sk_ai,sk_aj,sk2_ai,sk2_aj,sk2_rinv;
__m128d dadx1,dadx2;
__m128d logterm;
__m128d mask;
__m128d obc_mask1,obc_mask2,obc_mask3;
__m128d oneeighth = _mm_set1_pd(0.125);
__m128d onefourth = _mm_set1_pd(0.25);
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 neg = _mm_set1_pd(-1.0);
/* Set the dielectric offset */
doffset = born->gb_doffset;
gb_radius = born->gb_radius;
obc_param = born->param;
work = born->gpol_hct_work;
jjnr = nl->jjnr;
dadx = fr->dadx;
shiftvec = fr->shift_vec[0];
jx = _mm_setzero_pd();
jy = _mm_setzero_pd();
jz = _mm_setzero_pd();
jnrA = jnrB = 0;
for(i=0;i<born->nr;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]);
rai = _mm_load1_pd(gb_radius+ii);
rai_inv= gmx_mm_inv_pd(rai);
sum_ai = _mm_setzero_pd();
sk_ai = _mm_load1_pd(born->param+ii);
sk2_ai = _mm_mul_pd(sk_ai,sk_ai);
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(obc_param+jnrA,obc_param+jnrB,sk_aj);
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);
r = _mm_mul_pd(rsq,rinv);
/* Compute raj_inv aj1-4 */
raj_inv = gmx_mm_inv_pd(raj);
/* Evaluate influence of atom aj -> ai */
t1 = _mm_add_pd(r,sk_aj);
t2 = _mm_sub_pd(r,sk_aj);
t3 = _mm_sub_pd(sk_aj,r);
obc_mask1 = _mm_cmplt_pd(rai, t1);
obc_mask2 = _mm_cmplt_pd(rai, t2);
obc_mask3 = _mm_cmplt_pd(rai, t3);
uij = gmx_mm_inv_pd(t1);
lij = _mm_or_pd( _mm_and_pd(obc_mask2,gmx_mm_inv_pd(t2)),
_mm_andnot_pd(obc_mask2,rai_inv));
dlij = _mm_and_pd(one,obc_mask2);
uij2 = _mm_mul_pd(uij, uij);
uij3 = _mm_mul_pd(uij2,uij);
lij2 = _mm_mul_pd(lij, lij);
lij3 = _mm_mul_pd(lij2,lij);
diff2 = _mm_sub_pd(uij2,lij2);
lij_inv = gmx_mm_invsqrt_pd(lij2);
sk2_aj = _mm_mul_pd(sk_aj,sk_aj);
sk2_rinv = _mm_mul_pd(sk2_aj,rinv);
prod = _mm_mul_pd(onefourth,sk2_rinv);
logterm = gmx_mm_log_pd(_mm_mul_pd(uij,lij_inv));
t1 = _mm_sub_pd(lij,uij);
t2 = _mm_mul_pd(diff2,
_mm_sub_pd(_mm_mul_pd(onefourth,r),
prod));
t3 = _mm_mul_pd(half,_mm_mul_pd(rinv,logterm));
t1 = _mm_add_pd(t1,_mm_add_pd(t2,t3));
t4 = _mm_mul_pd(two,_mm_sub_pd(rai_inv,lij));
t4 = _mm_and_pd(t4,obc_mask3);
t1 = _mm_mul_pd(half,_mm_add_pd(t1,t4));
sum_ai = _mm_add_pd(sum_ai, _mm_and_pd(t1,obc_mask1) );
t1 = _mm_add_pd(_mm_mul_pd(half,lij2),
_mm_mul_pd(prod,lij3));
t1 = _mm_sub_pd(t1,
_mm_mul_pd(onefourth,
_mm_add_pd(_mm_mul_pd(lij,rinv),
_mm_mul_pd(lij3,r))));
t2 = _mm_mul_pd(onefourth,
_mm_add_pd(_mm_mul_pd(uij,rinv),
_mm_mul_pd(uij3,r)));
t2 = _mm_sub_pd(t2,
_mm_add_pd(_mm_mul_pd(half,uij2),
_mm_mul_pd(prod,uij3)));
t3 = _mm_mul_pd(_mm_mul_pd(onefourth,logterm),
_mm_mul_pd(rinv,rinv));
t3 = _mm_sub_pd(t3,
_mm_mul_pd(_mm_mul_pd(diff2,oneeighth),
_mm_add_pd(one,
_mm_mul_pd(sk2_rinv,rinv))));
t1 = _mm_mul_pd(rinv,
_mm_add_pd(_mm_mul_pd(dlij,t1),
_mm_add_pd(t2,t3)));
dadx1 = _mm_and_pd(t1,obc_mask1);
/* Evaluate influence of atom ai -> aj */
t1 = _mm_add_pd(r,sk_ai);
t2 = _mm_sub_pd(r,sk_ai);
t3 = _mm_sub_pd(sk_ai,r);
obc_mask1 = _mm_cmplt_pd(raj, t1);
obc_mask2 = _mm_cmplt_pd(raj, t2);
obc_mask3 = _mm_cmplt_pd(raj, t3);
uij = gmx_mm_inv_pd(t1);
lij = _mm_or_pd( _mm_and_pd(obc_mask2,gmx_mm_inv_pd(t2)),
_mm_andnot_pd(obc_mask2,raj_inv));
dlij = _mm_and_pd(one,obc_mask2);
uij2 = _mm_mul_pd(uij, uij);
uij3 = _mm_mul_pd(uij2,uij);
lij2 = _mm_mul_pd(lij, lij);
lij3 = _mm_mul_pd(lij2,lij);
diff2 = _mm_sub_pd(uij2,lij2);
lij_inv = gmx_mm_invsqrt_pd(lij2);
sk2_rinv = _mm_mul_pd(sk2_ai,rinv);
prod = _mm_mul_pd(onefourth,sk2_rinv);
logterm = gmx_mm_log_pd(_mm_mul_pd(uij,lij_inv));
t1 = _mm_sub_pd(lij,uij);
t2 = _mm_mul_pd(diff2,
_mm_sub_pd(_mm_mul_pd(onefourth,r),
prod));
t3 = _mm_mul_pd(half,_mm_mul_pd(rinv,logterm));
t1 = _mm_add_pd(t1,_mm_add_pd(t2,t3));
t4 = _mm_mul_pd(two,_mm_sub_pd(raj_inv,lij));
t4 = _mm_and_pd(t4,obc_mask3);
t1 = _mm_mul_pd(half,_mm_add_pd(t1,t4));
GMX_MM_INCREMENT_2VALUES_PD(work+jnrA,work+jnrB,_mm_and_pd(t1,obc_mask1));
t1 = _mm_add_pd(_mm_mul_pd(half,lij2),
_mm_mul_pd(prod,lij3));
t1 = _mm_sub_pd(t1,
_mm_mul_pd(onefourth,
_mm_add_pd(_mm_mul_pd(lij,rinv),
_mm_mul_pd(lij3,r))));
t2 = _mm_mul_pd(onefourth,
_mm_add_pd(_mm_mul_pd(uij,rinv),
_mm_mul_pd(uij3,r)));
t2 = _mm_sub_pd(t2,
_mm_add_pd(_mm_mul_pd(half,uij2),
_mm_mul_pd(prod,uij3)));
t3 = _mm_mul_pd(_mm_mul_pd(onefourth,logterm),
_mm_mul_pd(rinv,rinv));
t3 = _mm_sub_pd(t3,
_mm_mul_pd(_mm_mul_pd(diff2,oneeighth),
_mm_add_pd(one,
_mm_mul_pd(sk2_rinv,rinv))));
t1 = _mm_mul_pd(rinv,
_mm_add_pd(_mm_mul_pd(dlij,t1),
_mm_add_pd(t2,t3)));
dadx2 = _mm_and_pd(t1,obc_mask1);
_mm_store_pd(dadx,dadx1);
dadx += 2;
_mm_store_pd(dadx,dadx2);
dadx += 2;
} /* end normal inner loop */
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(obc_param+jnrA,sk_aj);
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);
r = _mm_mul_sd(rsq,rinv);
/* Compute raj_inv aj1-4 */
raj_inv = gmx_mm_inv_pd(raj);
/* Evaluate influence of atom aj -> ai */
t1 = _mm_add_sd(r,sk_aj);
t2 = _mm_sub_sd(r,sk_aj);
t3 = _mm_sub_sd(sk_aj,r);
obc_mask1 = _mm_cmplt_sd(rai, t1);
obc_mask2 = _mm_cmplt_sd(rai, t2);
obc_mask3 = _mm_cmplt_sd(rai, t3);
uij = gmx_mm_inv_pd(t1);
lij = _mm_or_pd(_mm_and_pd(obc_mask2,gmx_mm_inv_pd(t2)),
_mm_andnot_pd(obc_mask2,rai_inv));
dlij = _mm_and_pd(one,obc_mask2);
uij2 = _mm_mul_sd(uij, uij);
uij3 = _mm_mul_sd(uij2,uij);
lij2 = _mm_mul_sd(lij, lij);
lij3 = _mm_mul_sd(lij2,lij);
diff2 = _mm_sub_sd(uij2,lij2);
lij_inv = gmx_mm_invsqrt_pd(lij2);
sk2_aj = _mm_mul_sd(sk_aj,sk_aj);
sk2_rinv = _mm_mul_sd(sk2_aj,rinv);
prod = _mm_mul_sd(onefourth,sk2_rinv);
logterm = gmx_mm_log_pd(_mm_mul_sd(uij,lij_inv));
t1 = _mm_sub_sd(lij,uij);
t2 = _mm_mul_sd(diff2,
_mm_sub_sd(_mm_mul_pd(onefourth,r),
prod));
t3 = _mm_mul_sd(half,_mm_mul_sd(rinv,logterm));
t1 = _mm_add_sd(t1,_mm_add_sd(t2,t3));
t4 = _mm_mul_sd(two,_mm_sub_sd(rai_inv,lij));
t4 = _mm_and_pd(t4,obc_mask3);
t1 = _mm_mul_sd(half,_mm_add_sd(t1,t4));
sum_ai = _mm_add_sd(sum_ai, _mm_and_pd(t1,obc_mask1) );
t1 = _mm_add_sd(_mm_mul_sd(half,lij2),
_mm_mul_sd(prod,lij3));
t1 = _mm_sub_sd(t1,
_mm_mul_sd(onefourth,
_mm_add_sd(_mm_mul_sd(lij,rinv),
_mm_mul_sd(lij3,r))));
t2 = _mm_mul_sd(onefourth,
_mm_add_sd(_mm_mul_sd(uij,rinv),
_mm_mul_sd(uij3,r)));
t2 = _mm_sub_sd(t2,
_mm_add_sd(_mm_mul_sd(half,uij2),
_mm_mul_sd(prod,uij3)));
t3 = _mm_mul_sd(_mm_mul_sd(onefourth,logterm),
_mm_mul_sd(rinv,rinv));
t3 = _mm_sub_sd(t3,
_mm_mul_sd(_mm_mul_sd(diff2,oneeighth),
_mm_add_sd(one,
_mm_mul_sd(sk2_rinv,rinv))));
t1 = _mm_mul_sd(rinv,
_mm_add_sd(_mm_mul_sd(dlij,t1),
_mm_add_pd(t2,t3)));
dadx1 = _mm_and_pd(t1,obc_mask1);
/* Evaluate influence of atom ai -> aj */
t1 = _mm_add_sd(r,sk_ai);
t2 = _mm_sub_sd(r,sk_ai);
t3 = _mm_sub_sd(sk_ai,r);
obc_mask1 = _mm_cmplt_sd(raj, t1);
obc_mask2 = _mm_cmplt_sd(raj, t2);
obc_mask3 = _mm_cmplt_sd(raj, t3);
uij = gmx_mm_inv_pd(t1);
lij = _mm_or_pd( _mm_and_pd(obc_mask2,gmx_mm_inv_pd(t2)),
_mm_andnot_pd(obc_mask2,raj_inv));
dlij = _mm_and_pd(one,obc_mask2);
uij2 = _mm_mul_sd(uij, uij);
uij3 = _mm_mul_sd(uij2,uij);
lij2 = _mm_mul_sd(lij, lij);
lij3 = _mm_mul_sd(lij2,lij);
diff2 = _mm_sub_sd(uij2,lij2);
lij_inv = gmx_mm_invsqrt_pd(lij2);
sk2_rinv = _mm_mul_sd(sk2_ai,rinv);
prod = _mm_mul_sd(onefourth,sk2_rinv);
logterm = gmx_mm_log_pd(_mm_mul_sd(uij,lij_inv));
t1 = _mm_sub_sd(lij,uij);
t2 = _mm_mul_sd(diff2,
_mm_sub_sd(_mm_mul_sd(onefourth,r),
prod));
t3 = _mm_mul_sd(half,_mm_mul_sd(rinv,logterm));
t1 = _mm_add_sd(t1,_mm_add_sd(t2,t3));
t4 = _mm_mul_sd(two,_mm_sub_sd(raj_inv,lij));
t4 = _mm_and_pd(t4,obc_mask3);
t1 = _mm_mul_sd(half,_mm_add_sd(t1,t4));
GMX_MM_INCREMENT_1VALUE_PD(work+jnrA,_mm_and_pd(t1,obc_mask1));
t1 = _mm_add_sd(_mm_mul_sd(half,lij2),
_mm_mul_sd(prod,lij3));
t1 = _mm_sub_sd(t1,
_mm_mul_sd(onefourth,
_mm_add_sd(_mm_mul_sd(lij,rinv),
_mm_mul_sd(lij3,r))));
t2 = _mm_mul_sd(onefourth,
_mm_add_sd(_mm_mul_sd(uij,rinv),
_mm_mul_sd(uij3,r)));
t2 = _mm_sub_sd(t2,
_mm_add_sd(_mm_mul_sd(half,uij2),
_mm_mul_sd(prod,uij3)));
t3 = _mm_mul_sd(_mm_mul_sd(onefourth,logterm),
_mm_mul_sd(rinv,rinv));
t3 = _mm_sub_sd(t3,
_mm_mul_sd(_mm_mul_sd(diff2,oneeighth),
_mm_add_sd(one,
_mm_mul_sd(sk2_rinv,rinv))));
t1 = _mm_mul_sd(rinv,
_mm_add_sd(_mm_mul_sd(dlij,t1),
_mm_add_sd(t2,t3)));
dadx2 = _mm_and_pd(t1,obc_mask1);
_mm_store_pd(dadx,dadx1);
dadx += 2;
_mm_store_pd(dadx,dadx2);
dadx += 2;
}
gmx_mm_update_1pot_pd(sum_ai,work+ii);
}
/* Parallel summations */
if(PARTDECOMP(cr))
{
gmx_sum(natoms, work, cr);
}
else if(DOMAINDECOMP(cr))
{
dd_atom_sum_real(cr->dd, work);
}
if(gb_algorithm==egbHCT)
{
/* HCT */
for(i=0;i<fr->natoms_force;i++) /* PELA born->nr */
{
if(born->use[i] != 0)
{
rr = top->atomtypes.gb_radius[md->typeA[i]]-doffset;
sum = 1.0/rr - work[i];
min_rad = rr + doffset;
rad = 1.0/sum;
born->bRad[i] = rad > min_rad ? rad : min_rad;
fr->invsqrta[i] = gmx_invsqrt(born->bRad[i]);
}
}
/* Extra communication required for DD */
if(DOMAINDECOMP(cr))
{
dd_atom_spread_real(cr->dd, born->bRad);
dd_atom_spread_real(cr->dd, fr->invsqrta);
}
}
else
{
/* OBC */
for(i=0;i<fr->natoms_force;i++) /* PELA born->nr */
{
if(born->use[i] != 0)
{
rr = top->atomtypes.gb_radius[md->typeA[i]];
rr_inv2 = 1.0/rr;
rr = rr-doffset;
rr_inv = 1.0/rr;
sum = rr * work[i];
sum2 = sum * sum;
sum3 = sum2 * sum;
tsum = tanh(born->obc_alpha*sum-born->obc_beta*sum2+born->obc_gamma*sum3);
born->bRad[i] = rr_inv - tsum*rr_inv2;
born->bRad[i] = 1.0 / born->bRad[i];
fr->invsqrta[i]=gmx_invsqrt(born->bRad[i]);
tchain = rr * (born->obc_alpha-2*born->obc_beta*sum+3*born->obc_gamma*sum2);
born->drobc[i] = (1.0-tsum*tsum)*tchain*rr_inv2;
}
}
/* 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);
dd_atom_spread_real(cr->dd, born->drobc);
}
}
return 0;
}
__m128d test_mm_cmplt_pd(__m128d __a, __m128d __b) {
// CHECK-LABEL: @test_mm_cmplt_pd
// CHECK: @llvm.x86.sse2.cmp.pd(<2 x double> %{{.*}}, <2 x double> %{{.*}}, i8 1)
return _mm_cmplt_pd(__a, __b);
}
Packet2d plt(const Packet2d& a, Packet2d& b) { return _mm_cmplt_pd(a,b); }
