void
nb_kernel310_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,tsc,fs,fs2,nul;
vector float dx,dy,dz;
vector float Vvdwtot,vctot,qq,iq,c6,c12,VVc,FFc;
vector float fix,fiy,fiz;
vector float tmp1,tmp2,tmp3,tmp4;
vector float rinv,r,rinvsq,rsq,rinvsix,Vvdw6,Vvdw12;
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();
vfacel=load_float_and_splat(p_facel);
tsc=load_float_and_splat(p_tabscale);
#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);
Vvdwtot = nul;
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);
ntiA = 2*ntype*type[ii];
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);
r = vec_madd(rinv,rsq,nul);
rinvsix = vec_madd(rinvsq,rinvsq,nul);
rinvsix = vec_madd(rinvsix,rinvsq,nul);
tja = ntiA+2*type[jnra];
tjb = ntiA+2*type[jnrb];
tjc = ntiA+2*type[jnrc];
tjd = ntiA+2*type[jnrd];
qq = vec_madd(load_4_float(charge+jnra,charge+jnrb,
charge+jnrc,charge+jnrd),iq,nul);
load_4_pair(vdwparam+tja,vdwparam+tjb,vdwparam+tjc,vdwparam+tjd,&c6,&c12);
do_4_ctable_coul(VFtab,vec_madd(r,tsc,nul),&VVc,&FFc);
fs2 = vec_madd(qq,FFc,nul); /* fijC */
vctot = vec_madd(qq,VVc,vctot);
Vvdw6 = vec_madd(c6,rinvsix,nul);
Vvdw12 = vec_madd(c12,vec_madd(rinvsix,rinvsix,nul),
nul);
fs = vec_madd(vec_twelve(),Vvdw12,nul);
fs = vec_nmsub(vec_six(),Vvdw6,fs);
fs = vec_madd(fs,rinv,nul);
Vvdwtot = vec_add(Vvdwtot,Vvdw12);
fs = vec_nmsub(fs2,tsc,fs);
fs = vec_madd(fs,rinv,nul);
Vvdwtot = vec_sub(Vvdwtot,Vvdw6);
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);
r = vec_madd(rinv,rsq,nul);
rinvsix = vec_madd(rinvsq,rinvsq,nul);
rinvsix = vec_madd(rinvsix,rinvsq,nul);
tja = ntiA+2*type[jnra];
tjb = ntiA+2*type[jnrb];
qq = vec_madd(load_2_float(charge+jnra,charge+jnrb),iq,nul);
load_2_pair(vdwparam+tja,vdwparam+tjb,&c6,&c12);
do_2_ctable_coul(VFtab,vec_madd(r,tsc,nul),&VVc,&FFc);
fs2 = vec_madd(qq,FFc,nul); /* fijC */
vctot = vec_madd(qq,VVc,vctot);
Vvdw6 = vec_madd(c6,rinvsix,nul);
Vvdw12 = vec_madd(c12,vec_madd(rinvsix,rinvsix,nul),
nul);
fs = vec_madd(vec_twelve(),Vvdw12,nul);
fs = vec_nmsub(vec_six(),Vvdw6,fs);
Vvdwtot = vec_add(Vvdwtot,Vvdw12);
fs = vec_madd(fs,rinv,nul);
fs = vec_nmsub(fs2,tsc,fs);
fs = vec_madd(fs,rinv,nul);
Vvdwtot = vec_sub(Vvdwtot,Vvdw6);
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);
r = vec_madd(rinv,rsq,nul);
rinvsix = vec_madd(rinvsq,rinvsq,nul);
rinvsix = vec_madd(rinvsix,rinvsq,nul);
tja = ntiA+2*type[jnra];
qq = vec_madd(load_1_float(charge+jnra),iq,nul);
load_1_pair(vdwparam+tja,&c6,&c12);
do_1_ctable_coul(VFtab,vec_madd(r,tsc,nul),&VVc,&FFc);
fs2 = vec_madd(qq,FFc,nul); /* fijC */
vctot = vec_madd(qq,VVc,vctot);
Vvdw6 = vec_madd(c6,rinvsix,nul);
Vvdw12 = vec_madd(c12,vec_madd(rinvsix,rinvsix,nul),
nul);
fs = vec_madd(vec_twelve(),Vvdw12,nul);
fs = vec_nmsub(vec_six(),Vvdw6,fs);
fs = vec_madd(fs,rinv,nul);
Vvdwtot = vec_add(Vvdwtot,Vvdw12);
fs = vec_nmsub(fs2,tsc,fs);
fs = vec_madd(fs,rinv,nul);
Vvdwtot = vec_sub(Vvdwtot,Vvdw6);
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);
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;
}
void
nb_kernel100nf_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,nul;
vector float dx,dy,dz;
vector float vctot,qq,iq;
vector float rinv,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);
#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;
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);
/* load 4 j charges and multiply by iq */
qq = vec_madd(load_4_float(charge+jnra,charge+jnrb,
charge+jnrc,charge+jnrd),iq,nul);
vctot = vec_madd(qq,rinv,vctot);
}
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);
rinv = do_invsqrt(rsq);
zero_highest_2_elements_in_vector(&rinv);
/* load 2 j charges and multiply by iq */
qq = vec_madd(load_2_float(charge+jnra,charge+jnrb),iq,nul);
vctot = vec_madd(qq,rinv,vctot);
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);
rinv = do_invsqrt(rsq);
zero_highest_3_elements_in_vector(&rinv);
/* load 1 j charge and multiply by iq */
qq = vec_madd(load_1_float(charge+jnra),iq,nul);
vctot = vec_madd(qq,rinv,vctot);
}
/* update outer data */
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_kernel010nf_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 nul;
vector float dx,dy,dz;
vector float Vvdwtot,c6,c12;
vector float rinvsq,rsq,rinvsix;
int n,k,ii,is3,ii3,nj0,nj1;
int jnra,jnrb,jnrc,jnrd;
int j3a,j3b,j3c,j3d;
int nri, ntype, nouter, ninner;
int ntiA,tja,tjb,tjc,tjd;
#ifdef GMX_THREAD_SHM_FDECOMP
int nn0, nn1;
#endif
nouter = 0;
ninner = 0;
nri = *p_nri;
ntype = *p_ntype;
nul=vec_zero();
#ifdef GMX_THREAD_SHM_FDECOMP
nthreads = *p_nthreads;
do {
tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
nn0 = *count;
nn1 = nn0+(nri-nn0)/(2*nthreads)+3;
*count = nn1;
tMPI_Thread_mutex_unlock((tMPI_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 tMPI_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);
Vvdwtot = nul;
ix = vec_add(ix,shvec);
nj0 = jindex[n];
nj1 = jindex[n+1];
splat_xyz_to_vectors(ix,&ix,&iy,&iz);
ntiA = 2*ntype*type[ii];
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);
rinvsq = do_recip(rsq);
rinvsix = vec_madd(rinvsq,rinvsq,nul);
rinvsix = vec_madd(rinvsix,rinvsq,nul);
tja = ntiA+2*type[jnra];
tjb = ntiA+2*type[jnrb];
tjc = ntiA+2*type[jnrc];
tjd = ntiA+2*type[jnrd];
load_4_pair(vdwparam+tja,vdwparam+tjb,vdwparam+tjc,vdwparam+tjd,&c6,&c12);
Vvdwtot = vec_nmsub(c6,rinvsix,Vvdwtot);
Vvdwtot = vec_madd(c12,
vec_madd(rinvsix,rinvsix,nul),
Vvdwtot);
}
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);
rinvsq = do_recip(rsq);
zero_highest_2_elements_in_vector(&rinvsq);
rinvsix = vec_madd(rinvsq,rinvsq,nul);
rinvsix = vec_madd(rinvsix,rinvsq,nul);
tja = ntiA+2*type[jnra];
tjb = ntiA+2*type[jnrb];
load_2_pair(vdwparam+tja,vdwparam+tjb,&c6,&c12);
Vvdwtot = vec_nmsub(c6,rinvsix,Vvdwtot);
Vvdwtot = vec_madd(c12,
vec_madd(rinvsix,rinvsix,nul),
Vvdwtot);
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);
rinvsq = do_recip(rsq);
zero_highest_3_elements_in_vector(&rinvsq);
rinvsix = vec_madd(rinvsq,rinvsq,nul);
rinvsix = vec_madd(rinvsix,rinvsq,nul);
tja = ntiA+2*type[jnra];
load_1_pair(vdwparam+tja,&c6,&c12);
Vvdwtot = vec_nmsub(c6,rinvsix,Vvdwtot);
Vvdwtot = vec_madd(c12,
vec_madd(rinvsix,rinvsix,nul),
Vvdwtot);
}
/* update outer data */
add_vector_to_float(Vvdw+gid[n],Vvdwtot);
ninner += nj1 - nj0;
}
#ifdef GMX_THREAD_SHM_FDECOMP
nouter += nn1 - nn0;
} while (nn1<nri);
#else
nouter = nri;
#endif
*outeriter = nouter;
*inneriter = ninner;
}
void
nb_kernel400_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,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,r,rsq,VVc,FFc;
vector float isai,isaj,isaprod,gbtsc,dvdasum,dvdaj,dvdatmp,gbscale,half;
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();
half=vec_half();
vfacel=load_float_and_splat(p_facel);
gbtsc=load_float_and_splat(p_gbtabscale);
#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;
dvdasum = 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);
isai = load_float_and_splat(invsqrta+ii);
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);
r = vec_madd(rinv,rsq,nul);
/* load 1/sqrt(a2) and multiply with 1/sqrt(a1) */
isaj = load_4_float(invsqrta+jnra,invsqrta+jnrb,
invsqrta+jnrc,invsqrta+jnrd);
isaprod = vec_madd(isai,isaj,nul);
/* load 4 j charges and multiply by iq and 1/sqrt(a1*a2) */
qq = vec_madd(load_4_float(charge+jnra,charge+jnrb,
charge+jnrc,charge+jnrd),iq,nul);
qq = vec_madd(isaprod,qq,nul);
gbscale = vec_madd(isaprod,gbtsc,nul);
do_4_ctable_coul(GBtab,vec_madd(r,gbscale,nul),&VVc,&FFc);
dvdaj = load_4_float(dvda+jnra,dvda+jnrb,
dvda+jnrc,dvda+jnrd);
fs = vec_madd(qq,FFc,nul);
fs = vec_madd(fs,gbscale,nul);
vctot = vec_madd(qq,VVc,vctot);
dvdatmp = vec_madd(fs,r,nul);
dvdatmp = vec_madd(qq,VVc,dvdatmp);
dvdasum = vec_sub(dvdasum,dvdatmp);
dvdaj = vec_sub(dvdaj,dvdatmp);
store_4_float(dvdaj,dvda+jnra,dvda+jnrb,dvda+jnrc,dvda+jnrd);
fs = vec_nmsub(fs,rinv,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);
r = vec_madd(rinv,rsq,nul);
/* load 1/sqrt(a2) and multiply with 1/sqrt(a1) */
isaj = load_2_float(invsqrta+jnra,invsqrta+jnrb);
isaprod = vec_madd(isai,isaj,nul);
/* load 2 j charges and multiply by iq and 1/sqrt(a1*a2) */
qq = vec_madd(load_2_float(charge+jnra,charge+jnrb),iq,nul);
qq = vec_madd(isaprod,qq,nul);
gbscale = vec_madd(isaprod,gbtsc,nul);
do_2_ctable_coul(GBtab,vec_madd(r,gbscale,nul),&VVc,&FFc);
dvdaj = load_2_float(dvda+jnra,dvda+jnrb);
fs = vec_madd(qq,FFc,nul);
fs = vec_madd(fs,gbscale,nul);
vctot = vec_madd(qq,VVc,vctot);
dvdatmp = vec_madd(fs,r,nul);
dvdatmp = vec_madd(qq,VVc,dvdatmp);
dvdasum = vec_sub(dvdasum,dvdatmp);
dvdaj = vec_sub(dvdaj,dvdatmp);
store_2_float(dvdaj,dvda+jnra,dvda+jnrb);
fs = vec_nmsub(fs,rinv,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);
r = vec_madd(rinv,rsq,nul);
/* load 1/sqrt(a2) and multiply with 1/sqrt(a1) */
isaj = load_1_float(invsqrta+jnra);
isaprod = vec_madd(isai,isaj,nul);
/* load 1 j charge and multiply by iq and 1/sqrt(a1*a2) */
qq = vec_madd(load_1_float(charge+jnra),iq,nul);
qq = vec_madd(isaprod,qq,nul);
gbscale = vec_madd(isaprod,gbtsc,nul);
do_1_ctable_coul(GBtab,vec_madd(r,gbscale,nul),&VVc,&FFc);
dvdaj = load_1_float(dvda+jnra);
fs = vec_madd(qq,FFc,nul);
fs = vec_madd(fs,gbscale,nul);
vctot = vec_madd(qq,VVc,vctot);
dvdatmp = vec_madd(fs,r,nul);
dvdatmp = vec_madd(qq,VVc,dvdatmp);
dvdasum = vec_sub(dvdasum,dvdatmp);
dvdaj = vec_sub(dvdaj,dvdatmp);
store_1_float(dvdaj,dvda+jnra);
fs = vec_nmsub(fs,rinv,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);
add_vector_to_float(dvda+ii,dvdasum);
ninner += nj1 - nj0;
}
#ifdef GMX_THREADS
nouter += nn1 - nn0;
} while (nn1<nri);
#else
nouter = nri;
#endif
*outeriter = nouter;
*inneriter = ninner;
}