template<class R0,class R1> inline void
eval(A0 const& a0, R0& r0, R1& r1, const simd::native<typename boost::simd::meta::double__<A0>::type,boost::simd::tag::sse_> &)const
{
typedef simd::native<typename boost::simd::meta::int32_t_<A0>::type,boost::simd::tag::sse_> itype;
r1 = bitwise_cast<R1>(_mm_cvtps_pd(bitwise_cast<A0>(_mm_srli_si128( bitwise_cast<itype>(a0), 8))));
r0 = bitwise_cast<R0>(_mm_cvtps_pd(a0));
}
template<class R0,class R1> BOOST_FORCEINLINE void
eval( A0 const& a0, R0& r0, R1& r1
, dispatch::meta::as_<double> const&
) const
{
typedef typename meta::make_dependent<int32_t,A0>::type i32_t;
typedef simd::native<i32_t,boost::simd::tag::sse_> itype;
r1 = bitwise_cast<R1>
( _mm_cvtps_pd( bitwise_cast<A0>
( _mm_srli_si128( bitwise_cast<itype>(a0), 8 ) )
)
);
r0 = bitwise_cast<R0>(_mm_cvtps_pd(a0));
}
__m128d test_mm_cvtps_pd(__m128 A) {
// DAG-LABEL: test_mm_cvtps_pd
// DAG: call <2 x double> @llvm.x86.sse2.cvtps2pd
//
// ASM-LABEL: test_mm_cvtps_pd
// ASM: cvtps2pd
return _mm_cvtps_pd(A);
}
static inline __m128d
my_invrsq_pd(__m128d x)
{
const __m128d three = {3.0, 3.0};
const __m128d half = {0.5, 0.5};
__m128 t = _mm_rsqrt_ps(_mm_cvtpd_ps(x)); /* Convert to single precision and do _mm_rsqrt_ps() */
__m128d t1 = _mm_cvtps_pd(t); /* Convert back to double precision */
/* First Newton-Rapson step, accuracy is now 24 bits */
__m128d t2 = _mm_mul_pd(half,_mm_mul_pd(t1,_mm_sub_pd(three,_mm_mul_pd(x,_mm_mul_pd(t1,t1)))));
/* Return second Newton-Rapson step, accuracy 48 bits */
return _mm_mul_pd(half,_mm_mul_pd(t2,_mm_sub_pd(three,_mm_mul_pd(x,_mm_mul_pd(t2,t2)))));
}
test (__m128 p)
{
return _mm_cvtps_pd (p);
}
void inplace_center_and_trace_atom_major(float* coords, float* traces, const int n_frames, const int n_atoms)
{
/* Center a trajectory containing multiple conformations inplace.
The coordinates are store in float, but the accumulation is done in
double.
Also compute the traces of the centered conformations, which are necessary
for RMSD.
*/
int i, k;
float* confp;
__m128d sx_, sy_, sz_, trace_;
__m128 mux_, muy_, muz_;
float sxf, syf, szf;
double sx[2], sy[2], sz[2], trace[2];
__m128 x, y, z, x2, y2, z2;
#ifdef _OPENMP
#pragma omp parallel for default(none) shared(coords, traces) \
private(sx_, sy_, sz_, trace_, mux_, muy_, muz_, sxf, syf, szf, \
confp, i, x, y, z, x2, y2, z2, sx, sy, sz, trace)
#endif
for (k = 0; k < n_frames; k++) {
confp = &coords[k * n_atoms * 3];
sx_ = sy_ = sz_ = trace_ = _mm_setzero_pd();
for (i = 0; i < n_atoms/4; i++) {
aos_deinterleaved_loadu(confp, &x, &y, &z);
/* accumulate the sums of each coordinate in double */
/* get the first two values from each float4 */
sx_ = _mm_add_pd(sx_, _mm_cvtps_pd(x));
sy_ = _mm_add_pd(sy_, _mm_cvtps_pd(y));
sz_ = _mm_add_pd(sz_, _mm_cvtps_pd(z));
/* and shuffle in the second two values */
sx_ = _mm_add_pd(sx_, _mm_cvtps_pd(_mm_movehl_ps(x, x)));
sy_ = _mm_add_pd(sy_, _mm_cvtps_pd(_mm_movehl_ps(y, y)));
sz_ = _mm_add_pd(sz_, _mm_cvtps_pd(_mm_movehl_ps(z, z)));
confp += 12;
}
/* copy the summed coordinates out of the SSE registers */
_mm_storeu_pd(sx, sx_);
_mm_storeu_pd(sy, sy_);
_mm_storeu_pd(sz, sz_);
/* Add the last couple entries that weren't a factor of four */
for (i = 0; i < n_atoms % 4; i++) {
sx[0] += confp[i*3 + 0];
sy[0] += confp[i*3 + 1];
sz[0] += confp[i*3 + 2];
}
/* Put everything into the first value. We're doing this here, as */
/* opposed to using a SSE horizontal add. */
sx[0] += sx[1];
sy[0] += sy[1];
sz[0] += sz[1];
/* Now we want mean x, y, and z positions */
sx[0] /= n_atoms;
sy[0] /= n_atoms;
sz[0] /= n_atoms;
/* Load these mean positions back into the SSE registers */
sxf = (float) sx[0];
syf = (float) sy[0];
szf = (float) sz[0];
mux_ = _mm_load1_ps(&sxf);
muy_ = _mm_load1_ps(&syf);
muz_ = _mm_load1_ps(&szf);
/* And subtract them out */
confp = &coords[k * n_atoms * 3];
for (i = 0; i < n_atoms/4; i++) {
aos_deinterleaved_loadu(confp, &x, &y, &z);
x = _mm_sub_ps(x, mux_);
y = _mm_sub_ps(y, muy_);
z = _mm_sub_ps(z, muz_);
x2 = _mm_mul_ps(x, x);
y2 = _mm_mul_ps(y, y);
z2 = _mm_mul_ps(z, z);
trace_ = _mm_add_pd(trace_, _mm_cvtps_pd(x2));
trace_ = _mm_add_pd(trace_, _mm_cvtps_pd(y2));
trace_ = _mm_add_pd(trace_, _mm_cvtps_pd(z2));
trace_ = _mm_add_pd(trace_, _mm_cvtps_pd(_mm_movehl_ps(x2, x2)));
trace_ = _mm_add_pd(trace_, _mm_cvtps_pd(_mm_movehl_ps(y2, y2)));
trace_ = _mm_add_pd(trace_, _mm_cvtps_pd(_mm_movehl_ps(z2, z2)));
aos_interleaved_storeu(confp, x, y, z);
confp += 12;
}
_mm_storeu_pd(trace, trace_);
for (i = 0; i < n_atoms % 4; i++) {
confp[i*3 + 0] -= sxf;
confp[i*3 + 1] -= syf;
confp[i*3 + 2] -= szf;
trace[0] += confp[i*3 + 0]*confp[i*3 + 0];
trace[0] += confp[i*3 + 1]*confp[i*3 + 1];
trace[0] += confp[i*3 + 2]*confp[i*3 + 2];
}
trace[0] += trace[1];
if (traces != NULL)
traces[k] = (float) trace[0];
}
}
static inline __m128d
my_invrsq_pd(__m128d x)
{
const __m128d three = (const __m128d) {3.0f, 3.0f};
const __m128d half = (const __m128d) {0.5f, 0.5f};
__m128 t = _mm_rsqrt_ps(_mm_cvtpd_ps(x)); /* Convert to single precision and do _mm_rsqrt_ps() */
__m128d t1 = _mm_cvtps_pd(t); /* Convert back to double precision */
/* First Newton-Rapson step, accuracy is now 24 bits */
__m128d t2 = _mm_mul_pd(half,_mm_mul_pd(t1,_mm_sub_pd(three,_mm_mul_pd(x,_mm_mul_pd(t1,t1)))));
/* Return second Newton-Rapson step, accuracy 48 bits */
return (__m128d) _mm_mul_pd(half,_mm_mul_pd(t2,_mm_sub_pd(three,_mm_mul_pd(x,_mm_mul_pd(t2,t2)))));
}
/* to extract single integers from a __m128i datatype */
#define _mm_extract_epi64(x, imm) \
_mm_cvtsi128_si32(_mm_srli_si128((x), 4 * (imm)))
void nb_kernel400_x86_64_sse2(int * p_nri,
int * iinr,
int * jindex,
int * jjnr,
int * shift,
double * shiftvec,
double * fshift,
int * gid,
double * pos,
double * faction,
double * charge,
double * p_facel,
double * p_krf,
double * p_crf,
double * Vc,
int * type,
int * p_ntype,
double * vdwparam,
double * Vvdw,
double * p_tabscale,
double * VFtab,
double * invsqrta,
double * dvda,
double * p_gbtabscale,
double * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
double * work)
{
int nri,ntype,nthreads,offset;
int n,ii,is3,ii3,k,nj0,nj1,jnr1,jnr2,j13,j23,ggid;
double facel,krf,crf,tabscl,gbtabscl,vct,vgbt;
double shX,shY,shZ,isai_d,dva;
gmx_gbdata_t *gbdata;
float * gpol;
__m128d ix,iy,iz,jx,jy,jz;
__m128d dx,dy,dz,t1,t2,t3;
__m128d fix,fiy,fiz,rsq11,rinv,r,fscal,rt,eps,eps2;
__m128d q,iq,qq,isai,isaj,isaprod,vcoul,gbscale,dvdai,dvdaj;
__m128d Y,F,G,H,Fp,VV,FF,vgb,fijC,dvdatmp,dvdasum,vctot,vgbtot,n0d;
__m128d xmm0,xmm1,xmm2,xmm3,xmm4,xmm5,xmm6,xmm7,xmm8;
__m128d fac,tabscale,gbtabscale;
__m128i n0,nnn;
const __m128d neg = {-1.0f,-1.0f};
const __m128d zero = {0.0f,0.0f};
const __m128d half = {0.5f,0.5f};
const __m128d two = {2.0f,2.0f};
const __m128d three = {3.0f,3.0f};
gbdata = (gmx_gbdata_t *)work;
gpol = gbdata->gpol;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = (*p_facel) * (1.0 - (1.0/gbdata->gb_epsilon_solvent));
krf = *p_krf;
crf = *p_crf;
tabscl = *p_tabscale;
gbtabscl = *p_gbtabscale;
nj1 = 0;
/* Splat variables */
fac = _mm_load1_pd(&facel);
tabscale = _mm_load1_pd(&tabscl);
gbtabscale = _mm_load1_pd(&gbtabscl);
/* Keep compiler happy */
dvdatmp = _mm_setzero_pd();
vgb = _mm_setzero_pd();
dvdaj = _mm_setzero_pd();
isaj = _mm_setzero_pd();
vcoul = _mm_setzero_pd();
t1 = _mm_setzero_pd();
t2 = _mm_setzero_pd();
t3 = _mm_setzero_pd();
jnr1=jnr2=0;
j13=j23=0;
for(n=0;n<nri;n++)
{
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
nj0 = jindex[n];
nj1 = jindex[n+1];
offset = (nj1-nj0)%2;
ii = iinr[n];
ii3 = ii*3;
ix = _mm_set1_pd(shX+pos[ii3+0]);
iy = _mm_set1_pd(shX+pos[ii3+1]);
iz = _mm_set1_pd(shX+pos[ii3+2]);
q = _mm_set1_pd(charge[ii]);
iq = _mm_mul_pd(fac,q);
isai_d = invsqrta[ii];
isai = _mm_load1_pd(&isai_d);
fix = _mm_setzero_pd();
fiy = _mm_setzero_pd();
fiz = _mm_setzero_pd();
dvdasum = _mm_setzero_pd();
vctot = _mm_setzero_pd();
vgbtot = _mm_setzero_pd();
for(k=nj0;k<nj1-offset; k+=2)
{
jnr1 = jjnr[k];
jnr2 = jjnr[k+1];
j13 = jnr1 * 3;
j23 = jnr2 * 3;
/* Load coordinates */
xmm1 = _mm_loadu_pd(pos+j13); /* x1 y1 */
xmm2 = _mm_loadu_pd(pos+j23); /* x2 y2 */
xmm5 = _mm_load_sd(pos+j13+2); /* z1 - */
xmm6 = _mm_load_sd(pos+j23+2); /* z2 - */
/* transpose */
jx = _mm_shuffle_pd(xmm1,xmm2,_MM_SHUFFLE2(0,0));
jy = _mm_shuffle_pd(xmm1,xmm2,_MM_SHUFFLE2(1,1));
jz = _mm_shuffle_pd(xmm5,xmm6,_MM_SHUFFLE2(0,0));
/* distances */
dx = _mm_sub_pd(ix,jx);
dy = _mm_sub_pd(iy,jy);
dz = _mm_sub_pd(iz,jz);
rsq11 = _mm_add_pd( _mm_add_pd( _mm_mul_pd(dx,dx) , _mm_mul_pd(dy,dy) ) , _mm_mul_pd(dz,dz) );
rinv = my_invrsq_pd(rsq11);
/* Load invsqrta */
isaj = _mm_loadl_pd(isaj,invsqrta+jnr1);
isaj = _mm_loadh_pd(isaj,invsqrta+jnr2);
isaprod = _mm_mul_pd(isai,isaj);
/* Load charges */
q = _mm_loadl_pd(q,charge+jnr1);
q = _mm_loadh_pd(q,charge+jnr2);
qq = _mm_mul_pd(iq,q);
vcoul = _mm_mul_pd(qq,rinv);
fscal = _mm_mul_pd(vcoul,rinv);
qq = _mm_mul_pd(isaprod,qq);
qq = _mm_mul_pd(qq,neg);
gbscale = _mm_mul_pd(isaprod,gbtabscale);
/* Load dvdaj */
dvdaj = _mm_loadl_pd(dvdaj, dvda+jnr1);
dvdaj = _mm_loadh_pd(dvdaj, dvda+jnr2);
r = _mm_mul_pd(rsq11,rinv);
rt = _mm_mul_pd(r,gbscale);
n0 = _mm_cvttpd_epi32(rt);
n0d = _mm_cvtepi32_pd(n0);
eps = _mm_sub_pd(rt,n0d);
eps2 = _mm_mul_pd(eps,eps);
nnn = _mm_slli_epi64(n0,2);
xmm1 = _mm_load_pd(GBtab+(_mm_extract_epi64(nnn,0))); /* Y1 F1 */
xmm2 = _mm_load_pd(GBtab+(_mm_extract_epi64(nnn,1))); /* Y2 F2 */
xmm3 = _mm_load_pd(GBtab+(_mm_extract_epi64(nnn,0))+2); /* G1 H1 */
xmm4 = _mm_load_pd(GBtab+(_mm_extract_epi64(nnn,1))+2); /* G2 H2 */
Y = _mm_shuffle_pd(xmm1,xmm2,_MM_SHUFFLE2(0,0)); /* Y1 Y2 */
F = _mm_shuffle_pd(xmm1,xmm2,_MM_SHUFFLE2(1,1)); /* F1 F2 */
G = _mm_shuffle_pd(xmm3,xmm4,_MM_SHUFFLE2(0,0)); /* G1 G2 */
H = _mm_shuffle_pd(xmm3,xmm4,_MM_SHUFFLE2(1,1)); /* H1 H2 */
G = _mm_mul_pd(G,eps);
H = _mm_mul_pd(H,eps2);
Fp = _mm_add_pd(F,G);
Fp = _mm_add_pd(Fp,H);
VV = _mm_mul_pd(Fp,eps);
VV = _mm_add_pd(Y,VV);
H = _mm_mul_pd(two,H);
FF = _mm_add_pd(Fp,G);
FF = _mm_add_pd(FF,H);
vgb = _mm_mul_pd(qq,VV);
fijC = _mm_mul_pd(qq,FF);
fijC = _mm_mul_pd(fijC,gbscale);
dvdatmp = _mm_mul_pd(fijC,r);
dvdatmp = _mm_add_pd(vgb,dvdatmp);
dvdatmp = _mm_mul_pd(dvdatmp,neg);
dvdatmp = _mm_mul_pd(dvdatmp,half);
dvdasum = _mm_add_pd(dvdasum,dvdatmp);
xmm1 = _mm_mul_pd(dvdatmp,isaj);
xmm1 = _mm_mul_pd(xmm1,isaj);
dvdaj = _mm_add_pd(dvdaj,xmm1);
/* store dvda */
_mm_storel_pd(dvda+jnr1,dvdaj);
_mm_storeh_pd(dvda+jnr2,dvdaj);
vctot = _mm_add_pd(vctot,vcoul);
vgbtot = _mm_add_pd(vgbtot,vgb);
fscal = _mm_sub_pd(fijC,fscal);
fscal = _mm_mul_pd(fscal,neg);
fscal = _mm_mul_pd(fscal,rinv);
/* calculate partial force terms */
t1 = _mm_mul_pd(fscal,dx);
t2 = _mm_mul_pd(fscal,dy);
t3 = _mm_mul_pd(fscal,dz);
/* update the i force */
fix = _mm_add_pd(fix,t1);
fiy = _mm_add_pd(fiy,t2);
fiz = _mm_add_pd(fiz,t3);
/* accumulate forces from memory */
xmm1 = _mm_loadu_pd(faction+j13); /* fx1 fy1 */
xmm2 = _mm_loadu_pd(faction+j23); /* fx2 fy2 */
xmm5 = _mm_load1_pd(faction+j13+2); /* fz1 fz1 */
xmm6 = _mm_load1_pd(faction+j23+2); /* fz2 fz2 */
/* transpose */
xmm7 = _mm_shuffle_pd(xmm5,xmm6,_MM_SHUFFLE2(0,0)); /* fz1 fz2 */
xmm5 = _mm_shuffle_pd(xmm1,xmm2,_MM_SHUFFLE2(0,0)); /* fx1 fx2 */
xmm6 = _mm_shuffle_pd(xmm1,xmm2,_MM_SHUFFLE2(1,1)); /* fy1 fy2 */
/* subtract partial forces */
xmm5 = _mm_sub_pd(xmm5,t1);
xmm6 = _mm_sub_pd(xmm6,t2);
xmm7 = _mm_sub_pd(xmm7,t3);
xmm1 = _mm_shuffle_pd(xmm5,xmm6,_MM_SHUFFLE2(0,0)); /* fx1 fy1 */
xmm2 = _mm_shuffle_pd(xmm5,xmm6,_MM_SHUFFLE2(1,1)); /* fy1 fy2 */
/* store fx and fy */
_mm_storeu_pd(faction+j13,xmm1);
_mm_storeu_pd(faction+j23,xmm2);
/* .. then fz */
_mm_storel_pd(faction+j13+2,xmm7);
_mm_storel_pd(faction+j23+2,xmm7);
}
/* In double precision, offset can only be either 0 or 1 */
if(offset!=0)
{
jnr1 = jjnr[k];
j13 = jnr1*3;
jx = _mm_load_sd(pos+j13);
jy = _mm_load_sd(pos+j13+1);
jz = _mm_load_sd(pos+j13+2);
isaj = _mm_load_sd(invsqrta+jnr1);
isaprod = _mm_mul_sd(isai,isaj);
dvdaj = _mm_load_sd(dvda+jnr1);
q = _mm_load_sd(charge+jnr1);
qq = _mm_mul_sd(iq,q);
dx = _mm_sub_sd(ix,jx);
dy = _mm_sub_sd(iy,jy);
dz = _mm_sub_sd(iz,jz);
rsq11 = _mm_add_pd( _mm_add_pd( _mm_mul_pd(dx,dx) , _mm_mul_pd(dy,dy) ) , _mm_mul_pd(dz,dz) );
rinv = my_invrsq_pd(rsq11);
vcoul = _mm_mul_sd(qq,rinv);
fscal = _mm_mul_sd(vcoul,rinv);
qq = _mm_mul_sd(isaprod,qq);
qq = _mm_mul_sd(qq,neg);
gbscale = _mm_mul_sd(isaprod,gbtabscale);
r = _mm_mul_sd(rsq11,rinv);
rt = _mm_mul_sd(r,gbscale);
n0 = _mm_cvttpd_epi32(rt);
n0d = _mm_cvtepi32_pd(n0);
eps = _mm_sub_sd(rt,n0d);
eps2 = _mm_mul_sd(eps,eps);
nnn = _mm_slli_epi64(n0,2);
xmm1 = _mm_load_pd(GBtab+(_mm_extract_epi64(nnn,0)));
xmm2 = _mm_load_pd(GBtab+(_mm_extract_epi64(nnn,1)));
xmm3 = _mm_load_pd(GBtab+(_mm_extract_epi64(nnn,0))+2);
xmm4 = _mm_load_pd(GBtab+(_mm_extract_epi64(nnn,1))+2);
Y = _mm_shuffle_pd(xmm1,xmm2,_MM_SHUFFLE2(0,0));
F = _mm_shuffle_pd(xmm1,xmm2,_MM_SHUFFLE2(1,1));
G = _mm_shuffle_pd(xmm3,xmm4,_MM_SHUFFLE2(0,0));
H = _mm_shuffle_pd(xmm3,xmm4,_MM_SHUFFLE2(1,1));
G = _mm_mul_sd(G,eps);
H = _mm_mul_sd(H,eps2);
Fp = _mm_add_sd(F,G);
Fp = _mm_add_sd(Fp,H);
VV = _mm_mul_sd(Fp,eps);
VV = _mm_add_sd(Y,VV);
H = _mm_mul_sd(two,H);
FF = _mm_add_sd(Fp,G);
FF = _mm_add_sd(FF,H);
vgb = _mm_mul_sd(qq,VV);
fijC = _mm_mul_sd(qq,FF);
fijC = _mm_mul_sd(fijC,gbscale);
dvdatmp = _mm_mul_sd(fijC,r);
dvdatmp = _mm_add_sd(vgb,dvdatmp);
dvdatmp = _mm_mul_sd(dvdatmp,neg);
dvdatmp = _mm_mul_sd(dvdatmp,half);
dvdasum = _mm_add_sd(dvdasum,dvdatmp);
xmm1 = _mm_mul_sd(dvdatmp,isaj);
xmm1 = _mm_mul_sd(xmm1,isaj);
dvdaj = _mm_add_sd(dvdaj,xmm1);
/* store dvda */
_mm_storel_pd(dvda+jnr1,dvdaj);
vctot = _mm_add_sd(vctot,vcoul);
vgbtot = _mm_add_sd(vgbtot,vgb);
fscal = _mm_sub_sd(fijC,fscal);
fscal = _mm_mul_sd(fscal,neg);
fscal = _mm_mul_sd(fscal,rinv);
/* calculate partial force terms */
t1 = _mm_mul_sd(fscal,dx);
t2 = _mm_mul_sd(fscal,dy);
t3 = _mm_mul_sd(fscal,dz);
/* update the i force */
fix = _mm_add_sd(fix,t1);
fiy = _mm_add_sd(fiy,t2);
fiz = _mm_add_sd(fiz,t3);
/* accumulate forces from memory */
xmm5 = _mm_load_sd(faction+j13); /* fx */
xmm6 = _mm_load_sd(faction+j13+1); /* fy */
xmm7 = _mm_load_sd(faction+j13+2); /* fz */
/* subtract partial forces */
xmm5 = _mm_sub_sd(xmm5,t1);
xmm6 = _mm_sub_sd(xmm6,t2);
xmm7 = _mm_sub_sd(xmm7,t3);
/* store forces */
_mm_store_sd(faction+j13,xmm5);
_mm_store_sd(faction+j13+1,xmm6);
_mm_store_sd(faction+j13+2,xmm7);
}
/* fix/fiy/fiz now contain four partial terms, that all should be
* added to the i particle forces
*/
t1 = _mm_unpacklo_pd(t1,fix);
t2 = _mm_unpacklo_pd(t2,fiy);
t3 = _mm_unpacklo_pd(t3,fiz);
fix = _mm_add_pd(fix,t1);
fiy = _mm_add_pd(fiy,t2);
fiz = _mm_add_pd(fiz,t3);
fix = _mm_shuffle_pd(fix,fix,_MM_SHUFFLE2(1,1));
fiy = _mm_shuffle_pd(fiy,fiy,_MM_SHUFFLE2(1,1));
fiz = _mm_shuffle_pd(fiz,fiz,_MM_SHUFFLE2(1,1));
/* Load i forces from memory */
xmm1 = _mm_load_sd(faction+ii3);
xmm2 = _mm_load_sd(faction+ii3+1);
xmm3 = _mm_load_sd(faction+ii3+2);
/* Add to i force */
fix = _mm_add_sd(fix,xmm1);
fiy = _mm_add_sd(fiy,xmm2);
fiz = _mm_add_sd(fiz,xmm3);
/* store i forces to memory */
_mm_store_sd(faction+ii3,fix);
_mm_store_sd(faction+ii3+1,fiy);
_mm_store_sd(faction+ii3+2,fiz);
/* now do dvda */
dvdatmp = _mm_unpacklo_pd(dvdatmp,dvdasum);
dvdasum = _mm_add_pd(dvdasum,dvdatmp);
_mm_storeh_pd(&dva,dvdasum);
dvda[ii] = dvda[ii] + dva*isai_d*isai_d;
ggid = gid[n];
/* Coulomb potential */
vcoul = _mm_unpacklo_pd(vcoul,vctot);
vctot = _mm_add_pd(vctot,vcoul);
_mm_storeh_pd(&vct,vctot);
Vc[ggid] = Vc[ggid] + vct;
/* GB potential */
vgb = _mm_unpacklo_pd(vgb,vgbtot);
vgbtot = _mm_add_pd(vgbtot,vgb);
_mm_storeh_pd(&vgbt,vgbtot);
gpol[ggid] = gpol[ggid] + vgbt;
}
*outeriter = nri;
*inneriter = nj1;
}
