void
nb_kernel200_ppc_altivec (int * p_nri,
int iinr[],
int jindex[],
int jjnr[],
int shift[],
float shiftvec[],
float fshift[],
int gid[],
float pos[],
float faction[],
float charge[],
float * p_facel,
float * p_krf,
float * p_crf,
float Vc[],
int type[],
int * p_ntype,
float vdwparam[],
float Vvdw[],
float * p_tabscale,
float VFtab[],
float invsqrta[],
float dvda[],
float * p_gbtabscale,
float GBtab[],
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
float * work)
{
vector float ix,iy,iz,shvec;
vector float vfacel,vkrf,vcrf,krsq,vcoul,fs,nul;
vector float dx,dy,dz;
vector float vctot,qq,iq;
vector float fix,fiy,fiz;
vector float tmp1,tmp2,tmp3,tmp4;
vector float rinv,rinvsq,rsq;
int n,k,ii,is3,ii3,nj0,nj1;
int jnra,jnrb,jnrc,jnrd;
int j3a,j3b,j3c,j3d;
int nri, ntype, nouter, ninner;
#ifdef GMX_THREADS
int nn0, nn1;
#endif
nouter = 0;
ninner = 0;
nri = *p_nri;
ntype = *p_ntype;
nul=vec_zero();
vfacel=load_float_and_splat(p_facel);
vkrf=load_float_and_splat(p_krf);
vcrf=load_float_and_splat(p_crf);
#ifdef GMX_THREADS
nthreads = *p_nthreads;
do {
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
nn1 = nn0+(nri-nn0)/(2*nthreads)+3;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
for(n=nn0; (n<nn1); n++) {
#if 0
} /* maintain correct indentation even with conditional left braces */
#endif
#else /* without gmx_threads */
for(n=0;n<nri;n++) {
#endif
is3 = 3*shift[n];
shvec = load_xyz(shiftvec+is3);
ii = iinr[n];
ii3 = 3*ii;
ix = load_xyz(pos+ii3);
vctot = nul;
fix = nul;
fiy = nul;
fiz = nul;
ix = vec_add(ix,shvec);
nj0 = jindex[n];
nj1 = jindex[n+1];
splat_xyz_to_vectors(ix,&ix,&iy,&iz);
iq = vec_madd(load_float_and_splat(charge+ii),vfacel,nul);
for(k=nj0; k<(nj1-3); k+=4) {
jnra = jjnr[k];
jnrb = jjnr[k+1];
jnrc = jjnr[k+2];
jnrd = jjnr[k+3];
j3a = 3*jnra;
j3b = 3*jnrb;
j3c = 3*jnrc;
j3d = 3*jnrd;
transpose_4_to_3(load_xyz(pos+j3a),
load_xyz(pos+j3b),
load_xyz(pos+j3c),
load_xyz(pos+j3d),&dx,&dy,&dz);
dx = vec_sub(ix,dx);
dy = vec_sub(iy,dy);
dz = vec_sub(iz,dz);
rsq = vec_madd(dx,dx,nul);
rsq = vec_madd(dy,dy,rsq);
rsq = vec_madd(dz,dz,rsq);
rinv = do_invsqrt(rsq);
rinvsq = vec_madd(rinv,rinv,nul);
/* load 4 j charges and multiply by iq */
qq = vec_madd(load_4_float(charge+jnra,charge+jnrb,
charge+jnrc,charge+jnrd),iq,nul);
krsq = vec_madd(vkrf,rsq,nul);
vcoul = vec_add(rinv,krsq);
vcoul = vec_sub(vcoul,vcrf);
fs = vec_nmsub(vec_two(),krsq,rinv);
vctot = vec_madd(qq,vcoul,vctot);
fs = vec_madd(fs,qq,nul);
fs = vec_madd(fs,rinvsq,nul);
fix = vec_madd(fs,dx,fix); /* +=fx */
fiy = vec_madd(fs,dy,fiy); /* +=fy */
fiz = vec_madd(fs,dz,fiz); /* +=fz */
dx = vec_nmsub(dx,fs,nul); /* -fx */
dy = vec_nmsub(dy,fs,nul); /* -fy */
dz = vec_nmsub(dz,fs,nul); /* -fz */
transpose_3_to_4(dx,dy,dz,&tmp1,&tmp2,&tmp3,&tmp4);
add_xyz_to_mem(faction+j3a,tmp1);
add_xyz_to_mem(faction+j3b,tmp2);
add_xyz_to_mem(faction+j3c,tmp3);
add_xyz_to_mem(faction+j3d,tmp4);
}
if(k<(nj1-1)) {
jnra = jjnr[k];
jnrb = jjnr[k+1];
j3a = 3*jnra;
j3b = 3*jnrb;
transpose_2_to_3(load_xyz(pos+j3a),
load_xyz(pos+j3b),&dx,&dy,&dz);
dx = vec_sub(ix,dx);
dy = vec_sub(iy,dy);
dz = vec_sub(iz,dz);
rsq = vec_madd(dx,dx,nul);
rsq = vec_madd(dy,dy,rsq);
rsq = vec_madd(dz,dz,rsq);
zero_highest_2_elements_in_vector(&rsq);
rinv = do_invsqrt(rsq);
zero_highest_2_elements_in_vector(&rinv);
rinvsq = vec_madd(rinv,rinv,nul);
/* load 2 j charges and multiply by iq */
qq = vec_madd(load_2_float(charge+jnra,charge+jnrb),iq,nul);
krsq = vec_madd(vkrf,rsq,nul);
vcoul = vec_add(rinv,krsq);
vcoul = vec_sub(vcoul,vcrf);
fs = vec_nmsub(vec_two(),krsq,rinv);
vctot = vec_madd(qq,vcoul,vctot);
fs = vec_madd(fs,qq,nul);
fs = vec_madd(fs,rinvsq,nul);
fix = vec_madd(fs,dx,fix); /* +=fx */
fiy = vec_madd(fs,dy,fiy); /* +=fy */
fiz = vec_madd(fs,dz,fiz); /* +=fz */
dx = vec_nmsub(dx,fs,nul); /* -fx */
dy = vec_nmsub(dy,fs,nul); /* -fy */
dz = vec_nmsub(dz,fs,nul); /* -fz */
transpose_3_to_2(dx,dy,dz,&tmp1,&tmp2);
add_xyz_to_mem(faction+j3a,tmp1);
add_xyz_to_mem(faction+j3b,tmp2);
k += 2;
}
if((nj1-nj0) & 0x1) {
jnra = jjnr[k];
j3a = 3*jnra;
transpose_1_to_3(load_xyz(pos+j3a),&dx,&dy,&dz);
dx = vec_sub(ix,dx);
dy = vec_sub(iy,dy);
dz = vec_sub(iz,dz);
rsq = vec_madd(dx,dx,nul);
rsq = vec_madd(dy,dy,rsq);
rsq = vec_madd(dz,dz,rsq);
zero_highest_3_elements_in_vector(&rsq);
rinv = do_invsqrt(rsq);
zero_highest_3_elements_in_vector(&rinv);
rinvsq = vec_madd(rinv,rinv,nul);
/* load 1 j charge and multiply by iq */
qq = vec_madd(load_1_float(charge+jnra),iq,nul);
krsq = vec_madd(vkrf,rsq,nul);
vcoul = vec_add(rinv,krsq);
vcoul = vec_sub(vcoul,vcrf);
fs = vec_nmsub(vec_two(),krsq,rinv);
vctot = vec_madd(qq,vcoul,vctot);
fs = vec_madd(fs,qq,nul);
fs = vec_madd(fs,rinvsq,nul);
fix = vec_madd(fs,dx,fix); /* +=fx */
fiy = vec_madd(fs,dy,fiy); /* +=fy */
fiz = vec_madd(fs,dz,fiz); /* +=fz */
dx = vec_nmsub(dx,fs,nul); /* -fx */
dy = vec_nmsub(dy,fs,nul); /* -fy */
dz = vec_nmsub(dz,fs,nul); /* -fz */
transpose_3_to_1(dx,dy,dz,&tmp1);
add_xyz_to_mem(faction+j3a,tmp1);
}
/* update outer data */
transpose_3_to_4(fix,fiy,fiz,&tmp1,&tmp2,&tmp3,&tmp4);
tmp1 = vec_add(tmp1,tmp3);
tmp2 = vec_add(tmp2,tmp4);
tmp1 = vec_add(tmp1,tmp2);
add_xyz_to_mem(faction+ii3,tmp1);
add_xyz_to_mem(fshift+is3,tmp1);
add_vector_to_float(Vc+gid[n],vctot);
ninner += nj1 - nj0;
}
#ifdef GMX_THREADS
nouter += nn1 - nn0;
} while (nn1<nri);
#else
nouter = nri;
#endif
*outeriter = nouter;
*inneriter = ninner;
}
void
nb_kernel231_ppc_altivec (int * p_nri,
int iinr[],
int jindex[],
int jjnr[],
int shift[],
float shiftvec[],
float fshift[],
int gid[],
float pos[],
float faction[],
float charge[],
float * p_facel,
float * p_krf,
float * p_crf,
float Vc[],
int type[],
int * p_ntype,
float vdwparam[],
float Vvdw[],
float * p_tabscale,
float VFtab[],
float invsqrta[],
float dvda[],
float * p_gbtabscale,
float GBtab[],
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
float * work)
{
vector float vkrf,vcrf;
vector float iOx,iOy,iOz,iH1x,iH1y,iH1z,iH2x,iH2y,iH2z;
vector float dOx,dOy,dOz,dH1x,dH1y,dH1z,dH2x,dH2y,dH2z;
vector float vfacel,vcoulO,vcoulH1,vcoulH2,nul;
vector float Vvdwtot,c6,c12,VVd,VVr,FFd,FFr,tsc,r;
vector float fsO,fsH1,fsH2,krsqO,krsqH1,krsqH2;
vector float vctot,qqO,qqH,iqO,iqH,jq;
vector float fiOx,fiOy,fiOz,fiH1x,fiH1y,fiH1z,fiH2x,fiH2y,fiH2z;
vector float tmp1,tmp2,tmp3,tmp4;
vector float rinvO,rinvH1,rinvH2,rinvsqH1,rinvsqH2;
vector float rsqO,rsqH1,rsqH2;
int n,k,ii,is3,ii3,ntiA,nj0,nj1;
int jnra,jnrb,jnrc,jnrd;
int j3a,j3b,j3c,j3d;
int nri, ntype, nouter, ninner;
int tja,tjb,tjc,tjd;
#ifdef GMX_THREADS
int nn0, nn1;
#endif
nouter = 0;
ninner = 0;
nri = *p_nri;
ntype = *p_ntype;
nul=vec_zero();
tsc=load_float_and_splat(p_tabscale);
vfacel=load_float_and_splat(p_facel);
vkrf=load_float_and_splat(p_krf);
vcrf=load_float_and_splat(p_crf);
ii = iinr[0];
iqO = vec_madd(load_float_and_splat(charge+ii),vfacel,nul);
iqH = vec_madd(load_float_and_splat(charge+ii+1),vfacel,nul);
ntiA = 2*ntype*type[ii];
#ifdef GMX_THREADS
nthreads = *p_nthreads;
do {
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
nn1 = nn0+(nri-nn0)/(2*nthreads)+3;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
for(n=nn0; (n<nn1); n++) {
#if 0
} /* maintain correct indentation even with conditional left braces */
#endif
#else /* without gmx_threads */
for(n=0; n<nri; n++) {
#endif
is3 = 3*shift[n];
ii = iinr[n];
ii3 = 3*ii;
load_1_3atoms_shift_and_splat(pos+ii3,shiftvec+is3,&iOx,&iOy,&iOz,
&iH1x,&iH1y,&iH1z,&iH2x,&iH2y,&iH2z);
vctot = nul;
Vvdwtot = nul;
fiOx = nul;
fiOy = nul;
fiOz = nul;
fiH1x = nul;
fiH1y = nul;
fiH1z = nul;
fiH2x = nul;
fiH2y = nul;
fiH2z = nul;
nj0 = jindex[n];
nj1 = jindex[n+1];
for(k=nj0; k<(nj1-3); k+=4) {
jnra = jjnr[k];
jnrb = jjnr[k+1];
jnrc = jjnr[k+2];
jnrd = jjnr[k+3];
j3a = 3*jnra;
j3b = 3*jnrb;
j3c = 3*jnrc;
j3d = 3*jnrd;
transpose_4_to_3(load_xyz(pos+j3a),
load_xyz(pos+j3b),
load_xyz(pos+j3c),
load_xyz(pos+j3d),&dH2x,&dH2y,&dH2z);
dOx = vec_sub(iOx,dH2x);
dOy = vec_sub(iOy,dH2y);
dOz = vec_sub(iOz,dH2z);
dH1x = vec_sub(iH1x,dH2x);
dH1y = vec_sub(iH1y,dH2y);
dH1z = vec_sub(iH1z,dH2z);
dH2x = vec_sub(iH2x,dH2x);
dH2y = vec_sub(iH2y,dH2y);
dH2z = vec_sub(iH2z,dH2z);
rsqO = vec_madd(dOx,dOx,nul);
rsqH1 = vec_madd(dH1x,dH1x,nul);
rsqH2 = vec_madd(dH2x,dH2x,nul);
rsqO = vec_madd(dOy,dOy,rsqO);
rsqH1 = vec_madd(dH1y,dH1y,rsqH1);
rsqH2 = vec_madd(dH2y,dH2y,rsqH2);
rsqO = vec_madd(dOz,dOz,rsqO);
rsqH1 = vec_madd(dH1z,dH1z,rsqH1);
rsqH2 = vec_madd(dH2z,dH2z,rsqH2);
do_3_invsqrt(rsqO,rsqH1,rsqH2,&rinvO,&rinvH1,&rinvH2);
rinvsqH1 = vec_madd(rinvH1,rinvH1,nul);
rinvsqH2 = vec_madd(rinvH2,rinvH2,nul);
r = vec_madd(rinvO,rsqO,nul);
tja = ntiA+2*type[jnra];
tjb = ntiA+2*type[jnrb];
tjc = ntiA+2*type[jnrc];
tjd = ntiA+2*type[jnrd];
/* load 4 j charges and multiply by iq */
jq=load_4_float(charge+jnra,charge+jnrb,
charge+jnrc,charge+jnrd);
load_4_pair(vdwparam+tja,vdwparam+tjb,vdwparam+tjc,vdwparam+tjd,&c6,&c12);
do_4_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&FFd,&VVr,&FFr);
Vvdwtot = vec_madd(c6,VVd,Vvdwtot);
tmp1 = vec_nmsub(c6,FFd,nul);
Vvdwtot = vec_madd(c12,VVr,Vvdwtot);
tmp1 = vec_nmsub(c12,FFr,tmp1);
tmp1 = vec_madd(tmp1,tsc,nul);
qqO = vec_madd(iqO,jq,nul);
qqH = vec_madd(iqH,jq,nul);
krsqO = vec_madd(vkrf,rsqO,nul);
krsqH1 = vec_madd(vkrf,rsqH1,nul);
krsqH2 = vec_madd(vkrf,rsqH2,nul);
fsO = vec_nmsub(vec_two(),krsqO,rinvO);
vcoulO = vec_add(rinvO,krsqO);
vcoulH1 = vec_add(rinvH1,krsqH1);
fsO = vec_madd(qqO,fsO,nul);
vcoulH2 = vec_add(rinvH2,krsqH2);
vcoulO = vec_sub(vcoulO,vcrf);
vcoulH1 = vec_sub(vcoulH1,vcrf);
vcoulH2 = vec_sub(vcoulH2,vcrf);
vctot = vec_madd(qqO,vcoulO,vctot);
fsH1 = vec_nmsub(vec_two(),krsqH1,rinvH1);
fsH2 = vec_nmsub(vec_two(),krsqH2,rinvH2);
vctot = vec_madd(qqH,vcoulH1,vctot);
fsO = vec_madd(fsO,rinvO,tmp1);
fsO = vec_madd(fsO,rinvO,nul);
fsH1 = vec_madd(fsH1,qqH,nul);
fsH2 = vec_madd(fsH2,qqH,nul);
vctot = vec_madd(qqH,vcoulH2,vctot);
fsH1 = vec_madd(fsH1,rinvsqH1,nul);
fsH2 = vec_madd(fsH2,rinvsqH2,nul);
fiOx = vec_madd(fsO,dOx,fiOx); /* +=fx */
dOx = vec_nmsub(fsO,dOx,nul); /* -fx */
fiOy = vec_madd(fsO,dOy,fiOy); /* +=fy */
dOy = vec_nmsub(fsO,dOy,nul); /* -fy */
fiOz = vec_madd(fsO,dOz,fiOz); /* +=fz */
dOz = vec_nmsub(fsO,dOz,nul); /* -fz */
fiH1x = vec_madd(fsH1,dH1x,fiH1x); /* +=fx */
dOx = vec_nmsub(fsH1,dH1x,dOx); /* -fx */
fiH1y = vec_madd(fsH1,dH1y,fiH1y); /* +=fy */
dOy = vec_nmsub(fsH1,dH1y,dOy); /* -fy */
fiH1z = vec_madd(fsH1,dH1z,fiH1z); /* +=fz */
dOz = vec_nmsub(fsH1,dH1z,dOz); /* -fz */
fiH2x = vec_madd(fsH2,dH2x,fiH2x); /* +=fx */
dOx = vec_nmsub(fsH2,dH2x,dOx); /* -fx */
fiH2y = vec_madd(fsH2,dH2y,fiH2y); /* +=fy */
dOy = vec_nmsub(fsH2,dH2y,dOy); /* -fy */
fiH2z = vec_madd(fsH2,dH2z,fiH2z); /* +=fz */
dOz = vec_nmsub(fsH2,dH2z,dOz); /* -fz */
transpose_3_to_4(dOx,dOy,dOz,&tmp1,&tmp2,&tmp3,&tmp4);
add_xyz_to_mem(faction+j3a,tmp1);
add_xyz_to_mem(faction+j3b,tmp2);
add_xyz_to_mem(faction+j3c,tmp3);
add_xyz_to_mem(faction+j3d,tmp4);
}
if(k<(nj1-2)) {
jnra = jjnr[k];
jnrb = jjnr[k+1];
jnrc = jjnr[k+2];
j3a = 3*jnra;
j3b = 3*jnrb;
j3c = 3*jnrc;
transpose_4_to_3(load_xyz(pos+j3a),
load_xyz(pos+j3b),
load_xyz(pos+j3c),nul,&dH2x,&dH2y,&dH2z);
dOx = vec_sub(iOx,dH2x);
dOy = vec_sub(iOy,dH2y);
dOz = vec_sub(iOz,dH2z);
dH1x = vec_sub(iH1x,dH2x);
dH1y = vec_sub(iH1y,dH2y);
dH1z = vec_sub(iH1z,dH2z);
dH2x = vec_sub(iH2x,dH2x);
dH2y = vec_sub(iH2y,dH2y);
dH2z = vec_sub(iH2z,dH2z);
rsqO = vec_madd(dOx,dOx,nul);
rsqH1 = vec_madd(dH1x,dH1x,nul);
rsqH2 = vec_madd(dH2x,dH2x,nul);
rsqO = vec_madd(dOy,dOy,rsqO);
rsqH1 = vec_madd(dH1y,dH1y,rsqH1);
rsqH2 = vec_madd(dH2y,dH2y,rsqH2);
rsqO = vec_madd(dOz,dOz,rsqO);
rsqH1 = vec_madd(dH1z,dH1z,rsqH1);
rsqH2 = vec_madd(dH2z,dH2z,rsqH2);
zero_highest_element_in_3_vectors(&rsqO,&rsqH1,&rsqH2);
do_3_invsqrt(rsqO,rsqH1,rsqH2,&rinvO,&rinvH1,&rinvH2);
zero_highest_element_in_3_vectors(&rinvO,&rinvH1,&rinvH2);
r = vec_madd(rinvO,rsqO,nul);
rinvsqH1 = vec_madd(rinvH1,rinvH1,nul);
rinvsqH2 = vec_madd(rinvH2,rinvH2,nul);
jq=load_3_float(charge+jnra,charge+jnrb,charge+jnrc);
tja = ntiA+2*type[jnra];
tjb = ntiA+2*type[jnrb];
tjc = ntiA+2*type[jnrc];
load_3_pair(vdwparam+tja,vdwparam+tjb,vdwparam+tjc,&c6,&c12);
do_3_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&FFd,&VVr,&FFr);
Vvdwtot = vec_madd(c6,VVd,Vvdwtot);
tmp1 = vec_nmsub(c6,FFd,nul);
Vvdwtot = vec_madd(c12,VVr,Vvdwtot);
tmp1 = vec_nmsub(c12,FFr,tmp1);
tmp1 = vec_madd(tmp1,tsc,nul);
qqO = vec_madd(iqO,jq,nul);
qqH = vec_madd(iqH,jq,nul);
krsqO = vec_madd(vkrf,rsqO,nul);
krsqH1 = vec_madd(vkrf,rsqH1,nul);
krsqH2 = vec_madd(vkrf,rsqH2,nul);
fsO = vec_nmsub(vec_two(),krsqO,rinvO);
vcoulO = vec_add(rinvO,krsqO);
vcoulH1 = vec_add(rinvH1,krsqH1);
fsO = vec_madd(qqO,fsO,nul);
vcoulH2 = vec_add(rinvH2,krsqH2);
vcoulO = vec_sub(vcoulO,vcrf);
vcoulH1 = vec_sub(vcoulH1,vcrf);
vcoulH2 = vec_sub(vcoulH2,vcrf);
vctot = vec_madd(qqO,vcoulO,vctot);
fsH1 = vec_nmsub(vec_two(),krsqH1,rinvH1);
fsH2 = vec_nmsub(vec_two(),krsqH2,rinvH2);
vctot = vec_madd(qqH,vcoulH1,vctot);
fsO = vec_madd(fsO,rinvO,tmp1);
fsO = vec_madd(fsO,rinvO,nul);
fsH1 = vec_madd(fsH1,qqH,nul);
fsH2 = vec_madd(fsH2,qqH,nul);
vctot = vec_madd(qqH,vcoulH2,vctot);
fsH1 = vec_madd(fsH1,rinvsqH1,nul);
fsH2 = vec_madd(fsH2,rinvsqH2,nul);
fiOx = vec_madd(fsO,dOx,fiOx); /* +=fx */
dOx = vec_nmsub(fsO,dOx,nul); /* -fx */
fiOy = vec_madd(fsO,dOy,fiOy); /* +=fy */
dOy = vec_nmsub(fsO,dOy,nul); /* -fy */
fiOz = vec_madd(fsO,dOz,fiOz); /* +=fz */
dOz = vec_nmsub(fsO,dOz,nul); /* -fz */
fiH1x = vec_madd(fsH1,dH1x,fiH1x); /* +=fx */
dOx = vec_nmsub(fsH1,dH1x,dOx); /* -fx */
fiH1y = vec_madd(fsH1,dH1y,fiH1y); /* +=fy */
dOy = vec_nmsub(fsH1,dH1y,dOy); /* -fy */
fiH1z = vec_madd(fsH1,dH1z,fiH1z); /* +=fz */
dOz = vec_nmsub(fsH1,dH1z,dOz); /* -fz */
fiH2x = vec_madd(fsH2,dH2x,fiH2x); /* +=fx */
dOx = vec_nmsub(fsH2,dH2x,dOx); /* -fx */
fiH2y = vec_madd(fsH2,dH2y,fiH2y); /* +=fy */
dOy = vec_nmsub(fsH2,dH2y,dOy); /* -fy */
fiH2z = vec_madd(fsH2,dH2z,fiH2z); /* +=fz */
dOz = vec_nmsub(fsH2,dH2z,dOz); /* -fz */
transpose_4_to_3(dOx,dOy,dOz,nul,&tmp1,&tmp2,&tmp3);
add_xyz_to_mem(faction+j3a,tmp1);
add_xyz_to_mem(faction+j3b,tmp2);
add_xyz_to_mem(faction+j3c,tmp3);
} else if(k<(nj1-1)) {
jnra = jjnr[k];
jnrb = jjnr[k+1];
j3a = 3*jnra;
j3b = 3*jnrb;
transpose_2_to_3(load_xyz(pos+j3a),
load_xyz(pos+j3b),&dH2x,&dH2y,&dH2z);
dOx = vec_sub(iOx,dH2x);
dOy = vec_sub(iOy,dH2y);
dOz = vec_sub(iOz,dH2z);
dH1x = vec_sub(iH1x,dH2x);
dH1y = vec_sub(iH1y,dH2y);
dH1z = vec_sub(iH1z,dH2z);
dH2x = vec_sub(iH2x,dH2x);
dH2y = vec_sub(iH2y,dH2y);
dH2z = vec_sub(iH2z,dH2z);
rsqO = vec_madd(dOx,dOx,nul);
rsqH1 = vec_madd(dH1x,dH1x,nul);
rsqH2 = vec_madd(dH2x,dH2x,nul);
rsqO = vec_madd(dOy,dOy,rsqO);
rsqH1 = vec_madd(dH1y,dH1y,rsqH1);
rsqH2 = vec_madd(dH2y,dH2y,rsqH2);
rsqO = vec_madd(dOz,dOz,rsqO);
rsqH1 = vec_madd(dH1z,dH1z,rsqH1);
rsqH2 = vec_madd(dH2z,dH2z,rsqH2);
zero_highest_2_elements_in_3_vectors(&rsqO,&rsqH1,&rsqH2);
do_3_invsqrt(rsqO,rsqH1,rsqH2,&rinvO,&rinvH1,&rinvH2);
zero_highest_2_elements_in_3_vectors(&rinvO,&rinvH1,&rinvH2);
r = vec_madd(rinvO,rsqO,nul);
rinvsqH1 = vec_madd(rinvH1,rinvH1,nul);
rinvsqH2 = vec_madd(rinvH2,rinvH2,nul);
tja = ntiA+2*type[jnra];
tjb = ntiA+2*type[jnrb];
/* load 2 j charges and multiply by iq */
jq=load_2_float(charge+jnra,charge+jnrb);
load_2_pair(vdwparam+tja,vdwparam+tjb,&c6,&c12);
do_2_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&FFd,&VVr,&FFr);
Vvdwtot = vec_madd(c6,VVd,Vvdwtot);
tmp1 = vec_nmsub(c6,FFd,nul);
Vvdwtot = vec_madd(c12,VVr,Vvdwtot);
tmp1 = vec_nmsub(c12,FFr,tmp1);
tmp1 = vec_madd(tmp1,tsc,nul);
qqO = vec_madd(iqO,jq,nul);
qqH = vec_madd(iqH,jq,nul);
krsqO = vec_madd(vkrf,rsqO,nul);
krsqH1 = vec_madd(vkrf,rsqH1,nul);
krsqH2 = vec_madd(vkrf,rsqH2,nul);
fsO = vec_nmsub(vec_two(),krsqO,rinvO);
vcoulO = vec_add(rinvO,krsqO);
vcoulH1 = vec_add(rinvH1,krsqH1);
fsO = vec_madd(qqO,fsO,nul);
vcoulH2 = vec_add(rinvH2,krsqH2);
vcoulO = vec_sub(vcoulO,vcrf);
vcoulH1 = vec_sub(vcoulH1,vcrf);
vcoulH2 = vec_sub(vcoulH2,vcrf);
vctot = vec_madd(qqO,vcoulO,vctot);
fsH1 = vec_nmsub(vec_two(),krsqH1,rinvH1);
fsH2 = vec_nmsub(vec_two(),krsqH2,rinvH2);
vctot = vec_madd(qqH,vcoulH1,vctot);
fsO = vec_madd(fsO,rinvO,tmp1);
fsO = vec_madd(fsO,rinvO,nul);
fsH1 = vec_madd(fsH1,qqH,nul);
fsH2 = vec_madd(fsH2,qqH,nul);
vctot = vec_madd(qqH,vcoulH2,vctot);
fsH1 = vec_madd(fsH1,rinvsqH1,nul);
fsH2 = vec_madd(fsH2,rinvsqH2,nul);
fiOx = vec_madd(fsO,dOx,fiOx); /* +=fx */
dOx = vec_nmsub(fsO,dOx,nul); /* -fx */
fiOy = vec_madd(fsO,dOy,fiOy); /* +=fy */
dOy = vec_nmsub(fsO,dOy,nul); /* -fy */
fiOz = vec_madd(fsO,dOz,fiOz); /* +=fz */
dOz = vec_nmsub(fsO,dOz,nul); /* -fz */
fiH1x = vec_madd(fsH1,dH1x,fiH1x); /* +=fx */
dOx = vec_nmsub(fsH1,dH1x,dOx); /* -fx */
fiH1y = vec_madd(fsH1,dH1y,fiH1y); /* +=fy */
dOy = vec_nmsub(fsH1,dH1y,dOy); /* -fy */
fiH1z = vec_madd(fsH1,dH1z,fiH1z); /* +=fz */
dOz = vec_nmsub(fsH1,dH1z,dOz); /* -fz */
fiH2x = vec_madd(fsH2,dH2x,fiH2x); /* +=fx */
dOx = vec_nmsub(fsH2,dH2x,dOx); /* -fx */
fiH2y = vec_madd(fsH2,dH2y,fiH2y); /* +=fy */
dOy = vec_nmsub(fsH2,dH2y,dOy); /* -fy */
fiH2z = vec_madd(fsH2,dH2z,fiH2z); /* +=fz */
dOz = vec_nmsub(fsH2,dH2z,dOz); /* -fz */
transpose_3_to_2(dOx,dOy,dOz,&tmp1,&tmp2);
add_xyz_to_mem(faction+j3a,tmp1);
add_xyz_to_mem(faction+j3b,tmp2);
} else if(k<nj1) {
jnra = jjnr[k];
j3a = 3*jnra;
transpose_1_to_3(load_xyz(pos+j3a),&dH2x,&dH2y,&dH2z);
dOx = vec_sub(iOx,dH2x);
dOy = vec_sub(iOy,dH2y);
dOz = vec_sub(iOz,dH2z);
dH1x = vec_sub(iH1x,dH2x);
dH1y = vec_sub(iH1y,dH2y);
dH1z = vec_sub(iH1z,dH2z);
dH2x = vec_sub(iH2x,dH2x);
dH2y = vec_sub(iH2y,dH2y);
dH2z = vec_sub(iH2z,dH2z);
rsqO = vec_madd(dOx,dOx,nul);
rsqH1 = vec_madd(dH1x,dH1x,nul);
rsqH2 = vec_madd(dH2x,dH2x,nul);
rsqO = vec_madd(dOy,dOy,rsqO);
rsqH1 = vec_madd(dH1y,dH1y,rsqH1);
rsqH2 = vec_madd(dH2y,dH2y,rsqH2);
rsqO = vec_madd(dOz,dOz,rsqO);
rsqH1 = vec_madd(dH1z,dH1z,rsqH1);
rsqH2 = vec_madd(dH2z,dH2z,rsqH2);
zero_highest_3_elements_in_3_vectors(&rsqO,&rsqH1,&rsqH2);
do_3_invsqrt(rsqO,rsqH1,rsqH2,&rinvO,&rinvH1,&rinvH2);
zero_highest_3_elements_in_3_vectors(&rinvO,&rinvH1,&rinvH2);
r = vec_madd(rinvO,rsqO,nul);
rinvsqH1 = vec_madd(rinvH1,rinvH1,nul);
rinvsqH2 = vec_madd(rinvH2,rinvH2,nul);
tja = ntiA+2*type[jnra];
/* load 1 j charges and multiply by iq */
jq=load_1_float(charge+jnra);
load_1_pair(vdwparam+tja,&c6,&c12);
do_1_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&FFd,&VVr,&FFr);
Vvdwtot = vec_madd(c6,VVd,Vvdwtot);
tmp1 = vec_nmsub(c6,FFd,nul);
Vvdwtot = vec_madd(c12,VVr,Vvdwtot);
tmp1 = vec_nmsub(c12,FFr,tmp1);
tmp1 = vec_madd(tmp1,tsc,nul);
qqO = vec_madd(iqO,jq,nul);
qqH = vec_madd(iqH,jq,nul);
krsqO = vec_madd(vkrf,rsqO,nul);
krsqH1 = vec_madd(vkrf,rsqH1,nul);
krsqH2 = vec_madd(vkrf,rsqH2,nul);
fsO = vec_nmsub(vec_two(),krsqO,rinvO);
vcoulO = vec_add(rinvO,krsqO);
vcoulH1 = vec_add(rinvH1,krsqH1);
fsO = vec_madd(qqO,fsO,nul);
vcoulH2 = vec_add(rinvH2,krsqH2);
vcoulO = vec_sub(vcoulO,vcrf);
vcoulH1 = vec_sub(vcoulH1,vcrf);
vcoulH2 = vec_sub(vcoulH2,vcrf);
vctot = vec_madd(qqO,vcoulO,vctot);
fsH1 = vec_nmsub(vec_two(),krsqH1,rinvH1);
fsH2 = vec_nmsub(vec_two(),krsqH2,rinvH2);
vctot = vec_madd(qqH,vcoulH1,vctot);
fsO = vec_madd(fsO,rinvO,tmp1);
fsO = vec_madd(fsO,rinvO,nul);
fsH1 = vec_madd(fsH1,qqH,nul);
fsH2 = vec_madd(fsH2,qqH,nul);
vctot = vec_madd(qqH,vcoulH2,vctot);
fsH1 = vec_madd(fsH1,rinvsqH1,nul);
fsH2 = vec_madd(fsH2,rinvsqH2,nul);
fiOx = vec_madd(fsO,dOx,fiOx); /* +=fx */
dOx = vec_nmsub(fsO,dOx,nul); /* -fx */
fiOy = vec_madd(fsO,dOy,fiOy); /* +=fy */
dOy = vec_nmsub(fsO,dOy,nul); /* -fy */
fiOz = vec_madd(fsO,dOz,fiOz); /* +=fz */
dOz = vec_nmsub(fsO,dOz,nul); /* -fz */
fiH1x = vec_madd(fsH1,dH1x,fiH1x); /* +=fx */
dOx = vec_nmsub(fsH1,dH1x,dOx); /* -fx */
fiH1y = vec_madd(fsH1,dH1y,fiH1y); /* +=fy */
dOy = vec_nmsub(fsH1,dH1y,dOy); /* -fy */
fiH1z = vec_madd(fsH1,dH1z,fiH1z); /* +=fz */
dOz = vec_nmsub(fsH1,dH1z,dOz); /* -fz */
fiH2x = vec_madd(fsH2,dH2x,fiH2x); /* +=fx */
dOx = vec_nmsub(fsH2,dH2x,dOx); /* -fx */
fiH2y = vec_madd(fsH2,dH2y,fiH2y); /* +=fy */
dOy = vec_nmsub(fsH2,dH2y,dOy); /* -fy */
fiH2z = vec_madd(fsH2,dH2z,fiH2z); /* +=fz */
dOz = vec_nmsub(fsH2,dH2z,dOz); /* -fz */
transpose_3_to_1(dOx,dOy,dOz,&tmp1);
add_xyz_to_mem(faction+j3a,tmp1);
}
/* update outer data */
update_i_3atoms_forces(faction+ii3,fshift+is3,
fiOx,fiOy,fiOz,fiH1x,fiH1y,fiH1z,
fiH2x,fiH2y,fiH2z);
add_vector_to_float(Vc+gid[n],vctot);
add_vector_to_float(Vvdw+gid[n],Vvdwtot);
ninner += nj1 - nj0;
}
#ifdef GMX_THREADS
nouter += nn1 - nn0;
} while (nn1<nri);
#else
nouter = nri;
#endif
*outeriter = nouter;
*inneriter = ninner;
}
