/* Return GMX_SUCCESS (0) if SSE2 support is present, or
* general error GMX_EFAILURE.
*/
int
nb_kernel_x86_64_sse2_test(FILE * log)
{
/*
* This should NOT be called from threads,
* but just in case you still try to do it...
*/
#ifdef GMX_THREADS
gmx_thread_mutex_lock(&nb_kernel_x86_64_sse2_test_mutex);
#endif
if(log)
fprintf(log,"Testing x86_64 SSE2 support...");
nb_kernel_x86_64_sse2_present = TRUE;
signal(SIGILL,nb_kernel_x86_64_sse2_sigill_handler);
/* return to this point after executing the signal handler
* if we catch a SIGILL
*/
setjmp(nb_kernel_x86_64_sse2_testprog);
if(nb_kernel_x86_64_sse2_present)
nb_kernel_x86_64_sse2_test_asm();
/* If SSE2 worked, then success is still 1.
* If we got SIGILL, it was set to 0 in sigill_handler().
*/
if(log)
fprintf(log," %spresent.\n",
nb_kernel_x86_64_sse2_present ? "":"not ");
#ifdef GMX_THREADS
gmx_thread_mutex_unlock(&nb_kernel_x86_64_sse2_test_mutex);
#endif
return ((nb_kernel_x86_64_sse2_present) ? 0 : -1);
}
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;
}
/*
* Gromacs nonbonded kernel nb_kernel430
* Coulomb interaction: Generalized-Born
* VdW interaction: Tabulated
* water optimization: No
* Calculate forces: yes
*/
void nb_kernel430(
int * p_nri,
int * iinr,
int * jindex,
int * jjnr,
int * shift,
real * shiftvec,
real * fshift,
int * gid,
real * pos,
real * faction,
real * charge,
real * p_facel,
real * p_krf,
real * p_crf,
real * Vc,
int * type,
int * p_ntype,
real * vdwparam,
real * Vvdw,
real * p_tabscale,
real * VFtab,real * enerd1,real * enerd2,real * enerd3,real * enerd4,int * start,int * end,int * homenr,int * nbsum,
real * invsqrta,
real * dvda,
real * p_gbtabscale,
real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
real * work)
{
int nri,ntype,nthreads;
real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
real shX,shY,shZ;
real fscal,tx,ty,tz;
real iq;
real qq,vcoul,vctot;
int nti;
int tj;
real Vvdw6,Vvdwtot;
real Vvdw12;
real r,rt,eps,eps2;
int n0,nnn;
real Y,F,Geps,Heps2,Fp,VV;
real FF;
real fijC;
real fijD,fijR;
real isai,isaj,isaprod,gbscale,vgb,vgbtot;
real dvdasum,dvdatmp,dvdaj,fgb;
real ix1,iy1,iz1,fix1,fiy1,fiz1;
real jx1,jy1,jz1;
real dx11,dy11,dz11,rsq11,rinv11;
real c6,c12;
gmx_gbdata_t *gbdata;
real * gpol;
real scale_gb;
gbdata = (gmx_gbdata_t *)work;
gpol = gbdata->gpol;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
scale_gb = 1.0 - (1.0/gbdata->gb_epsilon_solvent);
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
gbtabscale = *p_gbtabscale;
/* Reset outer and inner iteration counters */
nouter = 0;
ninner = 0;
/* Loop over thread workunits */
do
{
#ifdef GMX_THREADS
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
/* Start outer loop over neighborlists */
for(n=nn0; (n<nn1); n++)
{
/* Load shift vector for this list */
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
/* Load limits for loop over neighbors */
nj0 = jindex[n];
nj1 = jindex[n+1];
/* Get outer coordinate index */
ii = iinr[n];
ii3 = 3*ii;
/* Load i atom data, add shift vector */
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
/* Load parameters for i atom */
iq = facel*charge[ii];
isai = invsqrta[ii];
nti = 2*ntype*type[ii];
/* Zero the potential energy for this list */
vctot = 0;
Vvdwtot = 0;
dvdasum = 0;
vgbtot = 0;
/* Clear i atom forces */
fix1 = 0;
fiy1 = 0;
fiz1 = 0;
for(k=nj0; (k<nj1); k++)
{
/* Get j neighbor index, and coordinate index */
jnr = jjnr[k];
j3 = 3*jnr;
/* load j atom coordinates */
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
/* Calculate distance */
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
/* Calculate 1/r and 1/r2 */
rinv11 = invsqrt(rsq11);
/* Load parameters for j atom */
isaj = invsqrta[jnr];
isaprod = isai*isaj;
qq = iq*charge[jnr];
vcoul = qq*rinv11;
fscal = vcoul*rinv11;
qq = isaprod*(-qq)*scale_gb;
gbscale = isaprod*gbtabscale;
tj = nti+2*type[jnr];
c6 = vdwparam[tj];
c12 = vdwparam[tj+1];
/* Tabulated Generalized-Born interaction */
dvdaj = dvda[jnr];
r = rsq11*rinv11;
/* Calculate table index */
rt = r*gbscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
Y = GBtab[nnn];
F = GBtab[nnn+1];
Geps = eps*GBtab[nnn+2];
Heps2 = eps2*GBtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vgb = qq*VV;
fijC = qq*FF*gbscale;
dvdatmp = -0.5*(vgb+fijC*r);
dvdasum = dvdasum + dvdatmp;
dvda[jnr] = dvdaj+dvdatmp*isaj*isaj;
vctot = vctot + vcoul;
vgbtot = vgbtot + vgb;
/* Calculate table index */
r = rsq11*rinv11;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 8*n0;
/* Tabulated VdW interaction - dispersion */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
Vvdw6 = c6*VV;
fijD = c6*FF;
/* Tabulated VdW interaction - repulsion */
nnn = nnn+4;
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
Vvdw12 = c12*VV;
fijR = c12*FF;
Vvdwtot = Vvdwtot+ Vvdw6 + Vvdw12;
fscal = -((fijD+fijR)*tabscale+fijC-fscal)*rinv11;
/* Calculate temporary vectorial force */
tx = fscal*dx11;
ty = fscal*dy11;
tz = fscal*dz11;
/* Increment i atom force */
fix1 = fix1 + tx;
fiy1 = fiy1 + ty;
fiz1 = fiz1 + tz;
/* Decrement j atom force */
faction[j3+0] = faction[j3+0] - tx;
faction[j3+1] = faction[j3+1] - ty;
faction[j3+2] = faction[j3+2] - tz;
/* Inner loop uses 80 flops/iteration */
}
/* Add i forces to mem and shifted force list */
faction[ii3+0] = faction[ii3+0] + fix1;
faction[ii3+1] = faction[ii3+1] + fiy1;
faction[ii3+2] = faction[ii3+2] + fiz1;
fshift[is3] = fshift[is3]+fix1;
fshift[is3+1] = fshift[is3+1]+fiy1;
fshift[is3+2] = fshift[is3+2]+fiz1;
/* Add potential energies to the group for this list */
ggid = gid[n];
Vc[ggid] = Vc[ggid] + vctot;
Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
gpol[ggid] = gpol[ggid] + vgbtot;
dvda[ii] = dvda[ii] + dvdasum*isai*isai;
/* Increment number of inner iterations */
ninner = ninner + nj1 - nj0;
/* Outer loop uses 13 flops/iteration */
}
/* Increment number of outer iterations */
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
/* Write outer/inner iteration count to pointers */
*outeriter = nouter;
*inneriter = ninner;
}
/*
* Gromacs nonbonded kernel nb_kernel222nf
* Coulomb interaction: Reaction field
* VdW interaction: Buckingham
* water optimization: pairs of SPC/TIP3P interactions
* Calculate forces: no
*/
void nb_kernel222nf(
int * p_nri,
int * iinr,
int * jindex,
int * jjnr,
int * shift,
real * shiftvec,
real * fshift,
int * gid,
real * pos,
real * faction,
real * charge,
real * p_facel,
real * p_krf,
real * p_crf,
real * Vc,
int * type,
int * p_ntype,
real * vdwparam,
real * Vvdw,
real * p_tabscale,
real * VFtab,real * enerd1,real * enerd2,real * enerd3,real * enerd4,int * start,int * end,int * homenr,int * nbsum,
real * invsqrta,
real * dvda,
real * p_gbtabscale,
real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
real * work)
{
int nri,ntype,nthreads;
real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
real shX,shY,shZ;
real rinvsq;
real qq,vcoul,vctot;
int tj;
real rinvsix;
real Vvdw6,Vvdwtot;
real krsq;
real Vvdwexp,br;
real ix1,iy1,iz1;
real ix2,iy2,iz2;
real ix3,iy3,iz3;
real jx1,jy1,jz1;
real jx2,jy2,jz2;
real jx3,jy3,jz3;
real dx11,dy11,dz11,rsq11,rinv11;
real dx12,dy12,dz12,rsq12,rinv12;
real dx13,dy13,dz13,rsq13,rinv13;
real dx21,dy21,dz21,rsq21,rinv21;
real dx22,dy22,dz22,rsq22,rinv22;
real dx23,dy23,dz23,rsq23,rinv23;
real dx31,dy31,dz31,rsq31,rinv31;
real dx32,dy32,dz32,rsq32,rinv32;
real dx33,dy33,dz33,rsq33,rinv33;
real qO,qH,qqOO,qqOH,qqHH;
real c6,cexp1,cexp2;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
/* Initialize water data */
ii = iinr[0];
qO = charge[ii];
qH = charge[ii+1];
qqOO = facel*qO*qO;
qqOH = facel*qO*qH;
qqHH = facel*qH*qH;
tj = 3*(ntype+1)*type[ii];
c6 = vdwparam[tj];
cexp1 = vdwparam[tj+1];
cexp2 = vdwparam[tj+2];
/* Reset outer and inner iteration counters */
nouter = 0;
ninner = 0;
/* Loop over thread workunits */
do
{
#ifdef GMX_THREADS
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
/* Start outer loop over neighborlists */
for(n=nn0; (n<nn1); n++)
{
/* Load shift vector for this list */
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
/* Load limits for loop over neighbors */
nj0 = jindex[n];
nj1 = jindex[n+1];
/* Get outer coordinate index */
ii = iinr[n];
ii3 = 3*ii;
/* Load i atom data, add shift vector */
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
ix2 = shX + pos[ii3+3];
iy2 = shY + pos[ii3+4];
iz2 = shZ + pos[ii3+5];
ix3 = shX + pos[ii3+6];
iy3 = shY + pos[ii3+7];
iz3 = shZ + pos[ii3+8];
/* Zero the potential energy for this list */
vctot = 0;
Vvdwtot = 0;
/* Clear i atom forces */
for(k=nj0; (k<nj1); k++)
{
/* Get j neighbor index, and coordinate index */
jnr = jjnr[k];
j3 = 3*jnr;
/* load j atom coordinates */
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
jx2 = pos[j3+3];
jy2 = pos[j3+4];
jz2 = pos[j3+5];
jx3 = pos[j3+6];
jy3 = pos[j3+7];
jz3 = pos[j3+8];
/* Calculate distance */
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
dx12 = ix1 - jx2;
dy12 = iy1 - jy2;
dz12 = iz1 - jz2;
rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
dx13 = ix1 - jx3;
dy13 = iy1 - jy3;
dz13 = iz1 - jz3;
rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
dx21 = ix2 - jx1;
dy21 = iy2 - jy1;
dz21 = iz2 - jz1;
rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
dx22 = ix2 - jx2;
dy22 = iy2 - jy2;
dz22 = iz2 - jz2;
rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
dx23 = ix2 - jx3;
dy23 = iy2 - jy3;
dz23 = iz2 - jz3;
rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
dx31 = ix3 - jx1;
dy31 = iy3 - jy1;
dz31 = iz3 - jz1;
rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
dx32 = ix3 - jx2;
dy32 = iy3 - jy2;
dz32 = iz3 - jz2;
rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
dx33 = ix3 - jx3;
dy33 = iy3 - jy3;
dz33 = iz3 - jz3;
rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
/* Calculate 1/r and 1/r2 */
rinv11 = invsqrt(rsq11);
rinv12 = invsqrt(rsq12);
rinv13 = invsqrt(rsq13);
rinv21 = invsqrt(rsq21);
rinv22 = invsqrt(rsq22);
rinv23 = invsqrt(rsq23);
rinv31 = invsqrt(rsq31);
rinv32 = invsqrt(rsq32);
rinv33 = invsqrt(rsq33);
/* Load parameters for j atom */
qq = qqOO;
rinvsq = rinv11*rinv11;
/* Coulomb reaction-field interaction */
krsq = krf*rsq11;
vcoul = qq*(rinv11+krsq-crf);
vctot = vctot+vcoul;
/* Buckingham interaction */
rinvsix = rinvsq*rinvsq*rinvsq;
Vvdw6 = c6*rinvsix;
br = cexp2*rsq11*rinv11;
Vvdwexp = cexp1*exp(-br);
Vvdwtot = Vvdwtot+Vvdwexp-Vvdw6;
/* Load parameters for j atom */
qq = qqOH;
/* Coulomb reaction-field interaction */
krsq = krf*rsq12;
vcoul = qq*(rinv12+krsq-crf);
vctot = vctot+vcoul;
/* Load parameters for j atom */
qq = qqOH;
/* Coulomb reaction-field interaction */
krsq = krf*rsq13;
vcoul = qq*(rinv13+krsq-crf);
vctot = vctot+vcoul;
/* Load parameters for j atom */
qq = qqOH;
/* Coulomb reaction-field interaction */
krsq = krf*rsq21;
vcoul = qq*(rinv21+krsq-crf);
vctot = vctot+vcoul;
/* Load parameters for j atom */
qq = qqHH;
/* Coulomb reaction-field interaction */
krsq = krf*rsq22;
vcoul = qq*(rinv22+krsq-crf);
vctot = vctot+vcoul;
/* Load parameters for j atom */
qq = qqHH;
/* Coulomb reaction-field interaction */
krsq = krf*rsq23;
vcoul = qq*(rinv23+krsq-crf);
vctot = vctot+vcoul;
/* Load parameters for j atom */
qq = qqOH;
/* Coulomb reaction-field interaction */
krsq = krf*rsq31;
vcoul = qq*(rinv31+krsq-crf);
vctot = vctot+vcoul;
/* Load parameters for j atom */
qq = qqHH;
/* Coulomb reaction-field interaction */
krsq = krf*rsq32;
vcoul = qq*(rinv32+krsq-crf);
vctot = vctot+vcoul;
/* Load parameters for j atom */
qq = qqHH;
/* Coulomb reaction-field interaction */
krsq = krf*rsq33;
vcoul = qq*(rinv33+krsq-crf);
vctot = vctot+vcoul;
/* Inner loop uses 197 flops/iteration */
}
/* Add i forces to mem and shifted force list */
/* Add potential energies to the group for this list */
ggid = gid[n];
Vc[ggid] = Vc[ggid] + vctot;
Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
/* Increment number of inner iterations */
ninner = ninner + nj1 - nj0;
/* Outer loop uses 11 flops/iteration */
}
/* Increment number of outer iterations */
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
/* Write outer/inner iteration count to pointers */
*outeriter = nouter;
*inneriter = ninner;
}
void
nb_kernel133nf_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 iOx,iOy,iOz,iH1x,iH1y,iH1z,iH2x,iH2y,iH2z,iMx,iMy,iMz;
vector float dOx,dOy,dOz,dH1x,dH1y,dH1z,dH2x,dH2y,dH2z,dMx,dMy,dMz;
vector float Vvdwtot,c6,c12,VVd,VVr,tsc,r;
vector float vfacel,nul;
vector float vctot,qqM,qqH,iqM,iqH,jq;
vector float rinvO,rinvH1,rinvH2,rinvM,rsqO,rsqH1,rsqH2,rsqM;
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);
ii = iinr[0];
iqH = vec_madd(load_float_and_splat(charge+ii+1),vfacel,nul);
iqM = vec_madd(load_float_and_splat(charge+ii+3),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_4atoms_shift_and_splat(pos+ii3,shiftvec+is3,&iOx,&iOy,&iOz,
&iH1x,&iH1y,&iH1z,&iH2x,&iH2y,&iH2z,
&iMx,&iMy,&iMz);
vctot = nul;
Vvdwtot = 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),&dMx,&dMy,&dMz);
dOx = vec_sub(iOx,dMx);
dOy = vec_sub(iOy,dMy);
dOz = vec_sub(iOz,dMz);
dH1x = vec_sub(iH1x,dMx);
dH1y = vec_sub(iH1y,dMy);
dH1z = vec_sub(iH1z,dMz);
dH2x = vec_sub(iH2x,dMx);
dH2y = vec_sub(iH2y,dMy);
dH2z = vec_sub(iH2z,dMz);
dMx = vec_sub(iMx,dMx);
dMy = vec_sub(iMy,dMy);
dMz = vec_sub(iMz,dMz);
rsqO = vec_madd(dOx,dOx,nul);
rsqH1 = vec_madd(dH1x,dH1x,nul);
rsqH2 = vec_madd(dH2x,dH2x,nul);
rsqM = vec_madd(dMx,dMx,nul);
rsqO = vec_madd(dOy,dOy,rsqO);
rsqH1 = vec_madd(dH1y,dH1y,rsqH1);
rsqH2 = vec_madd(dH2y,dH2y,rsqH2);
rsqM = vec_madd(dMy,dMy,rsqM);
rsqO = vec_madd(dOz,dOz,rsqO);
rsqH1 = vec_madd(dH1z,dH1z,rsqH1);
rsqH2 = vec_madd(dH2z,dH2z,rsqH2);
rsqM = vec_madd(dMz,dMz,rsqM);
rinvO = do_invsqrt(rsqO);
do_3_invsqrt(rsqM,rsqH1,rsqH2,&rinvM,&rinvH1,&rinvH2);
r = vec_madd(rsqO,rinvO,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_vonly_4_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr);
Vvdwtot = vec_madd(c6,VVd,Vvdwtot);
Vvdwtot = vec_madd(c12,VVr,Vvdwtot);
qqH = vec_madd(iqH,jq,nul);
qqM = vec_madd(iqM,jq,nul);
vctot = vec_madd(qqM,rinvM,vctot);
vctot = vec_madd(qqH,rinvH1,vctot);
vctot = vec_madd(qqH,rinvH2,vctot);
}
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,&dMx,&dMy,&dMz);
dOx = vec_sub(iOx,dMx);
dOy = vec_sub(iOy,dMy);
dOz = vec_sub(iOz,dMz);
dH1x = vec_sub(iH1x,dMx);
dH1y = vec_sub(iH1y,dMy);
dH1z = vec_sub(iH1z,dMz);
dH2x = vec_sub(iH2x,dMx);
dH2y = vec_sub(iH2y,dMy);
dH2z = vec_sub(iH2z,dMz);
dMx = vec_sub(iMx,dMx);
dMy = vec_sub(iMy,dMy);
dMz = vec_sub(iMz,dMz);
rsqO = vec_madd(dOx,dOx,nul);
rsqH1 = vec_madd(dH1x,dH1x,nul);
rsqH2 = vec_madd(dH2x,dH2x,nul);
rsqM = vec_madd(dMx,dMx,nul);
rsqO = vec_madd(dOy,dOy,rsqO);
rsqH1 = vec_madd(dH1y,dH1y,rsqH1);
rsqH2 = vec_madd(dH2y,dH2y,rsqH2);
rsqM = vec_madd(dMy,dMy,rsqM);
rsqO = vec_madd(dOz,dOz,rsqO);
rsqH1 = vec_madd(dH1z,dH1z,rsqH1);
rsqH2 = vec_madd(dH2z,dH2z,rsqH2);
rsqM = vec_madd(dMz,dMz,rsqM);
rinvO = do_invsqrt(rsqO);
do_3_invsqrt(rsqM,rsqH1,rsqH2,&rinvM,&rinvH1,&rinvH2);
zero_highest_element_in_vector(&rinvO);
zero_highest_element_in_vector(&rsqO);
zero_highest_element_in_3_vectors(&rinvH1,&rinvH2,&rinvM);
r = vec_madd(rsqO,rinvO,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 j charges and multiply by iq */
load_3_pair(vdwparam+tja,vdwparam+tjb,vdwparam+tjc,&c6,&c12);
do_vonly_3_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr);
Vvdwtot = vec_madd(c6,VVd,Vvdwtot);
Vvdwtot = vec_madd(c12,VVr,Vvdwtot);
qqH = vec_madd(iqH,jq,nul);
qqM = vec_madd(iqM,jq,nul);
vctot = vec_madd(qqM,rinvM,vctot);
vctot = vec_madd(qqH,rinvH1,vctot);
vctot = vec_madd(qqH,rinvH2,vctot);
}
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),&dMx,&dMy,&dMz);
dOx = vec_sub(iOx,dMx);
dOy = vec_sub(iOy,dMy);
dOz = vec_sub(iOz,dMz);
dH1x = vec_sub(iH1x,dMx);
dH1y = vec_sub(iH1y,dMy);
dH1z = vec_sub(iH1z,dMz);
dH2x = vec_sub(iH2x,dMx);
dH2y = vec_sub(iH2y,dMy);
dH2z = vec_sub(iH2z,dMz);
dMx = vec_sub(iMx,dMx);
dMy = vec_sub(iMy,dMy);
dMz = vec_sub(iMz,dMz);
rsqO = vec_madd(dOx,dOx,nul);
rsqH1 = vec_madd(dH1x,dH1x,nul);
rsqH2 = vec_madd(dH2x,dH2x,nul);
rsqM = vec_madd(dMx,dMx,nul);
rsqO = vec_madd(dOy,dOy,rsqO);
rsqH1 = vec_madd(dH1y,dH1y,rsqH1);
rsqH2 = vec_madd(dH2y,dH2y,rsqH2);
rsqM = vec_madd(dMy,dMy,rsqM);
rsqO = vec_madd(dOz,dOz,rsqO);
rsqH1 = vec_madd(dH1z,dH1z,rsqH1);
rsqH2 = vec_madd(dH2z,dH2z,rsqH2);
rsqM = vec_madd(dMz,dMz,rsqM);
rinvO = do_invsqrt(rsqO);
do_3_invsqrt(rsqM,rsqH1,rsqH2,&rinvM,&rinvH1,&rinvH2);
zero_highest_2_elements_in_vector(&rinvO);
zero_highest_2_elements_in_vector(&rsqO);
zero_highest_2_elements_in_3_vectors(&rinvM,&rinvH1,&rinvH2);
r = vec_madd(rsqO,rinvO,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_vonly_2_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr);
Vvdwtot = vec_madd(c6,VVd,Vvdwtot);
Vvdwtot = vec_madd(c12,VVr,Vvdwtot);
qqH = vec_madd(iqH,jq,nul);
qqM = vec_madd(iqM,jq,nul);
vctot = vec_madd(qqM,rinvM,vctot);
vctot = vec_madd(qqH,rinvH1,vctot);
vctot = vec_madd(qqH,rinvH2,vctot);
}
else if(k<nj1)
{
jnra = jjnr[k];
j3a = 3*jnra;
transpose_1_to_3(load_xyz(pos+j3a),&dMx,&dMy,&dMz);
dOx = vec_sub(iOx,dMx);
dOy = vec_sub(iOy,dMy);
dOz = vec_sub(iOz,dMz);
dH1x = vec_sub(iH1x,dMx);
dH1y = vec_sub(iH1y,dMy);
dH1z = vec_sub(iH1z,dMz);
dH2x = vec_sub(iH2x,dMx);
dH2y = vec_sub(iH2y,dMy);
dH2z = vec_sub(iH2z,dMz);
dMx = vec_sub(iMx,dMx);
dMy = vec_sub(iMy,dMy);
dMz = vec_sub(iMz,dMz);
rsqO = vec_madd(dOx,dOx,nul);
rsqH1 = vec_madd(dH1x,dH1x,nul);
rsqH2 = vec_madd(dH2x,dH2x,nul);
rsqM = vec_madd(dMx,dMx,nul);
rsqO = vec_madd(dOy,dOy,rsqO);
rsqH1 = vec_madd(dH1y,dH1y,rsqH1);
rsqH2 = vec_madd(dH2y,dH2y,rsqH2);
rsqM = vec_madd(dMy,dMy,rsqM);
rsqO = vec_madd(dOz,dOz,rsqO);
rsqH1 = vec_madd(dH1z,dH1z,rsqH1);
rsqH2 = vec_madd(dH2z,dH2z,rsqH2);
rsqM = vec_madd(dMz,dMz,rsqM);
rinvO = do_invsqrt(rsqO);
do_3_invsqrt(rsqM,rsqH1,rsqH2,&rinvM,&rinvH1,&rinvH2);
zero_highest_3_elements_in_vector(&rinvO);
zero_highest_3_elements_in_vector(&rsqO);
zero_highest_3_elements_in_3_vectors(&rinvH1,&rinvH2,&rinvM);
r = vec_madd(rsqO,rinvO,nul);
jq=load_1_float(charge+jnra);
tja = ntiA+2*type[jnra];
/* load 1 j charge and multiply by iq */
load_1_pair(vdwparam+tja,&c6,&c12);
do_vonly_1_ljtable_lj(VFtab,vec_madd(r,tsc,nul),&VVd,&VVr);
Vvdwtot = vec_madd(c6,VVd,Vvdwtot);
Vvdwtot = vec_madd(c12,VVr,Vvdwtot);
qqH = vec_madd(iqH,jq,nul);
qqM = vec_madd(iqM,jq,nul);
vctot = vec_madd(qqM,rinvM,vctot);
vctot = vec_madd(qqH,rinvH1,vctot);
vctot = vec_madd(qqH,rinvH2,vctot);
}
/* update outer data */
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;
}
/*
* Gromacs nonbonded kernel nb_kernel321
* Coulomb interaction: Tabulated
* VdW interaction: Buckingham
* water optimization: SPC/TIP3P - other atoms
* Calculate forces: yes
*/
void nb_kernel321(
int * p_nri,
int * iinr,
int * jindex,
int * jjnr,
int * shift,
real * shiftvec,
real * fshift,
int * gid,
real * pos,
real * faction,
real * charge,
real * p_facel,
real * p_krf,
real * p_crf,
real * Vc,
int * type,
int * p_ntype,
real * vdwparam,
real * Vvdw,
real * p_tabscale,
real * VFtab,real * enerd1,real * enerd2,real * enerd3,real * enerd4,int * start,int * end,int * homenr,int * nbsum,
real * invsqrta,
real * dvda,
real * p_gbtabscale,
real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
real * work)
{
int nri,ntype,nthreads;
real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
real shX,shY,shZ;
real fscal,tx,ty,tz;
real rinvsq;
real jq;
real qq,vcoul,vctot;
int nti;
int tj;
real rinvsix;
real Vvdw6,Vvdwtot;
real r,rt,eps,eps2;
int n0,nnn;
real Y,F,Geps,Heps2,Fp,VV;
real FF;
real fijC;
real Vvdwexp,br;
real ix1,iy1,iz1,fix1,fiy1,fiz1;
real ix2,iy2,iz2,fix2,fiy2,fiz2;
real ix3,iy3,iz3,fix3,fiy3,fiz3;
real jx1,jy1,jz1,fjx1,fjy1,fjz1;
real dx11,dy11,dz11,rsq11,rinv11;
real dx21,dy21,dz21,rsq21,rinv21;
real dx31,dy31,dz31,rsq31,rinv31;
real qO,qH;
real c6,cexp1,cexp2;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
/* Initialize water data */
ii = iinr[0];
qO = facel*charge[ii];
qH = facel*charge[ii+1];
nti = 3*ntype*type[ii];
/* Reset outer and inner iteration counters */
nouter = 0;
ninner = 0;
/* Loop over thread workunits */
do
{
#ifdef GMX_THREADS
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
/* Start outer loop over neighborlists */
for(n=nn0; (n<nn1); n++)
{
/* Load shift vector for this list */
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
/* Load limits for loop over neighbors */
nj0 = jindex[n];
nj1 = jindex[n+1];
/* Get outer coordinate index */
ii = iinr[n];
ii3 = 3*ii;
/* Load i atom data, add shift vector */
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
ix2 = shX + pos[ii3+3];
iy2 = shY + pos[ii3+4];
iz2 = shZ + pos[ii3+5];
ix3 = shX + pos[ii3+6];
iy3 = shY + pos[ii3+7];
iz3 = shZ + pos[ii3+8];
/* Zero the potential energy for this list */
vctot = 0;
Vvdwtot = 0;
/* Clear i atom forces */
fix1 = 0;
fiy1 = 0;
fiz1 = 0;
fix2 = 0;
fiy2 = 0;
fiz2 = 0;
fix3 = 0;
fiy3 = 0;
fiz3 = 0;
for(k=nj0; (k<nj1); k++)
{
/* Get j neighbor index, and coordinate index */
jnr = jjnr[k];
j3 = 3*jnr;
/* load j atom coordinates */
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
/* Calculate distance */
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
dx21 = ix2 - jx1;
dy21 = iy2 - jy1;
dz21 = iz2 - jz1;
rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
dx31 = ix3 - jx1;
dy31 = iy3 - jy1;
dz31 = iz3 - jz1;
rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
/* Calculate 1/r and 1/r2 */
rinv11 = invsqrt(rsq11);
rinv21 = invsqrt(rsq21);
rinv31 = invsqrt(rsq31);
/* Load parameters for j atom */
jq = charge[jnr+0];
qq = qO*jq;
tj = nti+3*type[jnr];
c6 = vdwparam[tj];
cexp1 = vdwparam[tj+1];
cexp2 = vdwparam[tj+2];
rinvsq = rinv11*rinv11;
/* Calculate table index */
r = rsq11*rinv11;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
/* Buckingham interaction */
rinvsix = rinvsq*rinvsq*rinvsq;
Vvdw6 = c6*rinvsix;
br = cexp2*rsq11*rinv11;
Vvdwexp = cexp1*exp(-br);
Vvdwtot = Vvdwtot+Vvdwexp-Vvdw6;
fscal = (br*Vvdwexp-6.0*Vvdw6)*rinvsq-((fijC)*tabscale)*rinv11;
/* Calculate temporary vectorial force */
tx = fscal*dx11;
ty = fscal*dy11;
tz = fscal*dz11;
/* Increment i atom force */
fix1 = fix1 + tx;
fiy1 = fiy1 + ty;
fiz1 = fiz1 + tz;
/* Decrement j atom force */
fjx1 = faction[j3+0] - tx;
fjy1 = faction[j3+1] - ty;
fjz1 = faction[j3+2] - tz;
/* Load parameters for j atom */
qq = qH*jq;
/* Calculate table index */
r = rsq21*rinv21;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv21;
/* Calculate temporary vectorial force */
tx = fscal*dx21;
ty = fscal*dy21;
tz = fscal*dz21;
/* Increment i atom force */
fix2 = fix2 + tx;
fiy2 = fiy2 + ty;
fiz2 = fiz2 + tz;
/* Decrement j atom force */
fjx1 = fjx1 - tx;
fjy1 = fjy1 - ty;
fjz1 = fjz1 - tz;
/* Load parameters for j atom */
/* Calculate table index */
r = rsq31*rinv31;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv31;
/* Calculate temporary vectorial force */
tx = fscal*dx31;
ty = fscal*dy31;
tz = fscal*dz31;
/* Increment i atom force */
fix3 = fix3 + tx;
fiy3 = fiy3 + ty;
fiz3 = fiz3 + tz;
/* Decrement j atom force */
faction[j3+0] = fjx1 - tx;
faction[j3+1] = fjy1 - ty;
faction[j3+2] = fjz1 - tz;
/* Inner loop uses 164 flops/iteration */
}
/* Add i forces to mem and shifted force list */
faction[ii3+0] = faction[ii3+0] + fix1;
faction[ii3+1] = faction[ii3+1] + fiy1;
faction[ii3+2] = faction[ii3+2] + fiz1;
faction[ii3+3] = faction[ii3+3] + fix2;
faction[ii3+4] = faction[ii3+4] + fiy2;
faction[ii3+5] = faction[ii3+5] + fiz2;
faction[ii3+6] = faction[ii3+6] + fix3;
faction[ii3+7] = faction[ii3+7] + fiy3;
faction[ii3+8] = faction[ii3+8] + fiz3;
fshift[is3] = fshift[is3]+fix1+fix2+fix3;
fshift[is3+1] = fshift[is3+1]+fiy1+fiy2+fiy3;
fshift[is3+2] = fshift[is3+2]+fiz1+fiz2+fiz3;
/* Add potential energies to the group for this list */
ggid = gid[n];
Vc[ggid] = Vc[ggid] + vctot;
Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
/* Increment number of inner iterations */
ninner = ninner + nj1 - nj0;
/* Outer loop uses 29 flops/iteration */
}
/* Increment number of outer iterations */
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
/* Write outer/inner iteration count to pointers */
*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;
}
/*
* Gromacs nonbonded kernel nb_kernel010nf
* Coulomb interaction: Not calculated
* VdW interaction: Lennard-Jones
* water optimization: No
* Calculate forces: no
*/
void nb_kernel010nf(
int * p_nri,
int * iinr,
int * jindex,
int * jjnr,
int * shift,
real * shiftvec,
real * fshift,
int * gid,
real * pos,
real * faction,
real * charge,
real * p_facel,
real * p_krf,
real * p_crf,
real * Vc,
int * type,
int * p_ntype,
real * vdwparam,
real * Vvdw,
real * p_tabscale,
real * VFtab,real * enerd1,real * enerd2,real * enerd3,real * enerd4,int * start,int * end,int * homenr,int * nbsum,
real * invsqrta,
real * dvda,
real * p_gbtabscale,
real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
real * work)
{
int nri,ntype,nthreads;
real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
real shX,shY,shZ;
real rinvsq;
int nti;
int tj;
real rinvsix;
real Vvdw6,Vvdwtot;
real Vvdw12;
real ix1,iy1,iz1;
real jx1,jy1,jz1;
real dx11,dy11,dz11,rsq11;
real c6,c12;
int index;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
/* Reset outer and inner iteration counters */
nouter = 0;
ninner = 0;
/* Loop over thread workunits */
do
{
#ifdef GMX_THREADS
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
/* Start outer loop over neighborlists */
for(n=nn0; (n<nn1); n++)
{
/* Load shift vector for this list */
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
/* Load limits for loop over neighbors */
nj0 = jindex[n];
nj1 = jindex[n+1];
/* Get outer coordinate index */
ii = iinr[n];
ii3 = 3*ii;
/* Load i atom data, add shift vector */
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
/* Load parameters for i atom */
nti = 2*ntype*type[ii];
/* Zero the potential energy for this list */
Vvdwtot = 0;
/* Clear i atom forces */
for(k=nj0; (k<nj1); k++)
{
/* Get j neighbor index, and coordinate index */
jnr = jjnr[k];
j3 = 3*jnr;
if(enerd1)
{
if(ii<jnr)
{
index = start[ii]**homenr - nbsum[start[ii]] + start[jnr];
}
else
{
index = start[jnr]**homenr - nbsum[start[jnr]] + start[ii];
}
}
/* load j atom coordinates */
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
/* Calculate distance */
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
/* Calculate 1/r and 1/r2 */
rinvsq = 1.0/rsq11;
/* Load parameters for j atom */
tj = nti+2*type[jnr];
c6 = vdwparam[tj];
c12 = vdwparam[tj+1];
/* Lennard-Jones interaction */
rinvsix = rinvsq*rinvsq*rinvsq;
Vvdw6 = c6*rinvsix;
Vvdw12 = c12*rinvsix*rinvsix;
Vvdwtot = Vvdwtot+Vvdw12-Vvdw6;
if(enerd2)
{
enerd2[index] = enerd2[index] + Vvdw12-Vvdw6;
}
/* Inner loop uses 19 flops/iteration */
}
/* Add i forces to mem and shifted force list */
/* Add potential energies to the group for this list */
ggid = gid[n];
Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
/* Increment number of inner iterations */
ninner = ninner + nj1 - nj0;
/* Outer loop uses 4 flops/iteration */
}
/* Increment number of outer iterations */
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
/* Write outer/inner iteration count to pointers */
*outeriter = nouter;
*inneriter = ninner;
}
/*
* Gromacs nonbonded kernel nb_kernel120
* Coulomb interaction: Normal Coulomb
* VdW interaction: Buckingham
* water optimization: No
* Calculate forces: yes
*/
void nb_kernel120(
int * p_nri,
int * iinr,
int * jindex,
int * jjnr,
int * shift,
real * shiftvec,
real * fshift,
int * gid,
real * pos,
real * faction,
real * charge,
real * p_facel,
real * p_krf,
real * p_crf,
real * Vc,
int * type,
int * p_ntype,
real * vdwparam,
real * Vvdw,
real * p_tabscale,
real * VFtab,real * enerd1,real * enerd2,real * enerd3,real * enerd4,int * start,int * end,int * homenr,int * nbsum,
real * invsqrta,
real * dvda,
real * p_gbtabscale,
real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
real * work)
{
int nri,ntype,nthreads;
real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
real shX,shY,shZ;
real fscal,tx,ty,tz;
real rinvsq;
real iq;
real qq,vcoul,vctot;
int nti;
int tj;
real rinvsix;
real Vvdw6,Vvdwtot;
real Vvdwexp,br;
real ix1,iy1,iz1,fix1,fiy1,fiz1;
real jx1,jy1,jz1;
real dx11,dy11,dz11,rsq11,rinv11;
real c6,cexp1,cexp2;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
/* Reset outer and inner iteration counters */
nouter = 0;
ninner = 0;
/* Loop over thread workunits */
do
{
#ifdef GMX_THREADS
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
/* Start outer loop over neighborlists */
for(n=nn0; (n<nn1); n++)
{
/* Load shift vector for this list */
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
/* Load limits for loop over neighbors */
nj0 = jindex[n];
nj1 = jindex[n+1];
/* Get outer coordinate index */
ii = iinr[n];
ii3 = 3*ii;
/* Load i atom data, add shift vector */
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
/* Load parameters for i atom */
iq = facel*charge[ii];
nti = 3*ntype*type[ii];
/* Zero the potential energy for this list */
vctot = 0;
Vvdwtot = 0;
/* Clear i atom forces */
fix1 = 0;
fiy1 = 0;
fiz1 = 0;
for(k=nj0; (k<nj1); k++)
{
/* Get j neighbor index, and coordinate index */
jnr = jjnr[k];
j3 = 3*jnr;
/* load j atom coordinates */
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
/* Calculate distance */
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
/* Calculate 1/r and 1/r2 */
rinv11 = invsqrt(rsq11);
/* Load parameters for j atom */
qq = iq*charge[jnr];
tj = nti+3*type[jnr];
c6 = vdwparam[tj];
cexp1 = vdwparam[tj+1];
cexp2 = vdwparam[tj+2];
rinvsq = rinv11*rinv11;
/* Coulomb interaction */
vcoul = qq*rinv11;
vctot = vctot+vcoul;
/* Buckingham interaction */
rinvsix = rinvsq*rinvsq*rinvsq;
Vvdw6 = c6*rinvsix;
br = cexp2*rsq11*rinv11;
Vvdwexp = cexp1*exp(-br);
Vvdwtot = Vvdwtot+Vvdwexp-Vvdw6;
fscal = (vcoul+br*Vvdwexp-6.0*Vvdw6)*rinvsq;
/* Calculate temporary vectorial force */
tx = fscal*dx11;
ty = fscal*dy11;
tz = fscal*dz11;
/* Increment i atom force */
fix1 = fix1 + tx;
fiy1 = fiy1 + ty;
fiz1 = fiz1 + tz;
/* Decrement j atom force */
faction[j3+0] = faction[j3+0] - tx;
faction[j3+1] = faction[j3+1] - ty;
faction[j3+2] = faction[j3+2] - tz;
/* Inner loop uses 64 flops/iteration */
}
/* Add i forces to mem and shifted force list */
faction[ii3+0] = faction[ii3+0] + fix1;
faction[ii3+1] = faction[ii3+1] + fiy1;
faction[ii3+2] = faction[ii3+2] + fiz1;
fshift[is3] = fshift[is3]+fix1;
fshift[is3+1] = fshift[is3+1]+fiy1;
fshift[is3+2] = fshift[is3+2]+fiz1;
/* Add potential energies to the group for this list */
ggid = gid[n];
Vc[ggid] = Vc[ggid] + vctot;
Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
/* Increment number of inner iterations */
ninner = ninner + nj1 - nj0;
/* Outer loop uses 12 flops/iteration */
}
/* Increment number of outer iterations */
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
/* Write outer/inner iteration count to pointers */
*outeriter = nouter;
*inneriter = ninner;
}
/*
* Gromacs nonbonded kernel nb_kernel332
* Coulomb interaction: Tabulated
* VdW interaction: Tabulated
* water optimization: pairs of SPC/TIP3P interactions
* Calculate forces: yes
*/
void nb_kernel332_sse2_single(
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)
{
int nri,ntype,nthreads;
float facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
float shX,shY,shZ;
float fscal,tx,ty,tz;
float qq,vcoul,vctot;
int tj;
float Vvdw6,Vvdwtot;
float Vvdw12;
float r,rt,eps,eps2;
int n0,nnn;
float Y,F,Geps,Heps2,Fp,VV;
float FF;
float fijC;
float fijD,fijR;
float ix1,iy1,iz1,fix1,fiy1,fiz1;
float ix2,iy2,iz2,fix2,fiy2,fiz2;
float ix3,iy3,iz3,fix3,fiy3,fiz3;
float jx1,jy1,jz1,fjx1,fjy1,fjz1;
float jx2,jy2,jz2,fjx2,fjy2,fjz2;
float jx3,jy3,jz3,fjx3,fjy3,fjz3;
float dx11,dy11,dz11,rsq11,rinv11;
float dx12,dy12,dz12,rsq12,rinv12;
float dx13,dy13,dz13,rsq13,rinv13;
float dx21,dy21,dz21,rsq21,rinv21;
float dx22,dy22,dz22,rsq22,rinv22;
float dx23,dy23,dz23,rsq23,rinv23;
float dx31,dy31,dz31,rsq31,rinv31;
float dx32,dy32,dz32,rsq32,rinv32;
float dx33,dy33,dz33,rsq33,rinv33;
float qO,qH,qqOO,qqOH,qqHH;
float c6,c12;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
/* Initialize water data */
ii = iinr[0];
qO = charge[ii];
qH = charge[ii+1];
qqOO = facel*qO*qO;
qqOH = facel*qO*qH;
qqHH = facel*qH*qH;
tj = 2*(ntype+1)*type[ii];
c6 = vdwparam[tj];
c12 = vdwparam[tj+1];
/* Reset outer and inner iteration counters */
nouter = 0;
ninner = 0;
/* Loop over thread workunits */
do
{
#ifdef GMX_THREADS
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
/* Start outer loop over neighborlists */
for(n=nn0; (n<nn1); n++)
{
/* Load shift vector for this list */
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
/* Load limits for loop over neighbors */
nj0 = jindex[n];
nj1 = jindex[n+1];
/* Get outer coordinate index */
ii = iinr[n];
ii3 = 3*ii;
/* Load i atom data, add shift vector */
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
ix2 = shX + pos[ii3+3];
iy2 = shY + pos[ii3+4];
iz2 = shZ + pos[ii3+5];
ix3 = shX + pos[ii3+6];
iy3 = shY + pos[ii3+7];
iz3 = shZ + pos[ii3+8];
/* Zero the potential energy for this list */
vctot = 0;
Vvdwtot = 0;
/* Clear i atom forces */
fix1 = 0;
fiy1 = 0;
fiz1 = 0;
fix2 = 0;
fiy2 = 0;
fiz2 = 0;
fix3 = 0;
fiy3 = 0;
fiz3 = 0;
for(k=nj0; (k<nj1); k++)
{
/* Get j neighbor index, and coordinate index */
jnr = jjnr[k];
j3 = 3*jnr;
/* load j atom coordinates */
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
jx2 = pos[j3+3];
jy2 = pos[j3+4];
jz2 = pos[j3+5];
jx3 = pos[j3+6];
jy3 = pos[j3+7];
jz3 = pos[j3+8];
/* Calculate distance */
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
dx12 = ix1 - jx2;
dy12 = iy1 - jy2;
dz12 = iz1 - jz2;
rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
dx13 = ix1 - jx3;
dy13 = iy1 - jy3;
dz13 = iz1 - jz3;
rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
dx21 = ix2 - jx1;
dy21 = iy2 - jy1;
dz21 = iz2 - jz1;
rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
dx22 = ix2 - jx2;
dy22 = iy2 - jy2;
dz22 = iz2 - jz2;
rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
dx23 = ix2 - jx3;
dy23 = iy2 - jy3;
dz23 = iz2 - jz3;
rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
dx31 = ix3 - jx1;
dy31 = iy3 - jy1;
dz31 = iz3 - jz1;
rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
dx32 = ix3 - jx2;
dy32 = iy3 - jy2;
dz32 = iz3 - jz2;
rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
dx33 = ix3 - jx3;
dy33 = iy3 - jy3;
dz33 = iz3 - jz3;
rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
/* Calculate 1/r and 1/r2 */
rinv11 = 1.0/sqrt(rsq11);
rinv12 = 1.0/sqrt(rsq12);
rinv13 = 1.0/sqrt(rsq13);
rinv21 = 1.0/sqrt(rsq21);
rinv22 = 1.0/sqrt(rsq22);
rinv23 = 1.0/sqrt(rsq23);
rinv31 = 1.0/sqrt(rsq31);
rinv32 = 1.0/sqrt(rsq32);
rinv33 = 1.0/sqrt(rsq33);
/* Load parameters for j atom */
qq = qqOO;
/* Calculate table index */
r = rsq11*rinv11;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 12*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
/* Tabulated VdW interaction - dispersion */
nnn = nnn+4;
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
Vvdw6 = c6*VV;
fijD = c6*FF;
/* Tabulated VdW interaction - repulsion */
nnn = nnn+4;
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
Vvdw12 = c12*VV;
fijR = c12*FF;
Vvdwtot = Vvdwtot+ Vvdw6 + Vvdw12;
fscal = -((fijC+fijD+fijR)*tabscale)*rinv11;
/* Calculate temporary vectorial force */
tx = fscal*dx11;
ty = fscal*dy11;
tz = fscal*dz11;
/* Increment i atom force */
fix1 = fix1 + tx;
fiy1 = fiy1 + ty;
fiz1 = fiz1 + tz;
/* Decrement j atom force */
fjx1 = faction[j3+0] - tx;
fjy1 = faction[j3+1] - ty;
fjz1 = faction[j3+2] - tz;
/* Load parameters for j atom */
qq = qqOH;
/* Calculate table index */
r = rsq12*rinv12;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 12*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv12;
/* Calculate temporary vectorial force */
tx = fscal*dx12;
ty = fscal*dy12;
tz = fscal*dz12;
/* Increment i atom force */
fix1 = fix1 + tx;
fiy1 = fiy1 + ty;
fiz1 = fiz1 + tz;
/* Decrement j atom force */
fjx2 = faction[j3+3] - tx;
fjy2 = faction[j3+4] - ty;
fjz2 = faction[j3+5] - tz;
/* Load parameters for j atom */
qq = qqOH;
/* Calculate table index */
r = rsq13*rinv13;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 12*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv13;
/* Calculate temporary vectorial force */
tx = fscal*dx13;
ty = fscal*dy13;
tz = fscal*dz13;
/* Increment i atom force */
fix1 = fix1 + tx;
fiy1 = fiy1 + ty;
fiz1 = fiz1 + tz;
/* Decrement j atom force */
fjx3 = faction[j3+6] - tx;
fjy3 = faction[j3+7] - ty;
fjz3 = faction[j3+8] - tz;
/* Load parameters for j atom */
qq = qqOH;
/* Calculate table index */
r = rsq21*rinv21;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 12*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv21;
/* Calculate temporary vectorial force */
tx = fscal*dx21;
ty = fscal*dy21;
tz = fscal*dz21;
/* Increment i atom force */
fix2 = fix2 + tx;
fiy2 = fiy2 + ty;
fiz2 = fiz2 + tz;
/* Decrement j atom force */
fjx1 = fjx1 - tx;
fjy1 = fjy1 - ty;
fjz1 = fjz1 - tz;
/* Load parameters for j atom */
qq = qqHH;
/* Calculate table index */
r = rsq22*rinv22;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 12*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv22;
/* Calculate temporary vectorial force */
tx = fscal*dx22;
ty = fscal*dy22;
tz = fscal*dz22;
/* Increment i atom force */
fix2 = fix2 + tx;
fiy2 = fiy2 + ty;
fiz2 = fiz2 + tz;
/* Decrement j atom force */
fjx2 = fjx2 - tx;
fjy2 = fjy2 - ty;
fjz2 = fjz2 - tz;
/* Load parameters for j atom */
qq = qqHH;
/* Calculate table index */
r = rsq23*rinv23;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 12*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv23;
/* Calculate temporary vectorial force */
tx = fscal*dx23;
ty = fscal*dy23;
tz = fscal*dz23;
/* Increment i atom force */
fix2 = fix2 + tx;
fiy2 = fiy2 + ty;
fiz2 = fiz2 + tz;
/* Decrement j atom force */
fjx3 = fjx3 - tx;
fjy3 = fjy3 - ty;
fjz3 = fjz3 - tz;
/* Load parameters for j atom */
qq = qqOH;
/* Calculate table index */
r = rsq31*rinv31;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 12*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv31;
/* Calculate temporary vectorial force */
tx = fscal*dx31;
ty = fscal*dy31;
tz = fscal*dz31;
/* Increment i atom force */
fix3 = fix3 + tx;
fiy3 = fiy3 + ty;
fiz3 = fiz3 + tz;
/* Decrement j atom force */
faction[j3+0] = fjx1 - tx;
faction[j3+1] = fjy1 - ty;
faction[j3+2] = fjz1 - tz;
/* Load parameters for j atom */
qq = qqHH;
/* Calculate table index */
r = rsq32*rinv32;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 12*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv32;
/* Calculate temporary vectorial force */
tx = fscal*dx32;
ty = fscal*dy32;
tz = fscal*dz32;
/* Increment i atom force */
fix3 = fix3 + tx;
fiy3 = fiy3 + ty;
fiz3 = fiz3 + tz;
/* Decrement j atom force */
faction[j3+3] = fjx2 - tx;
faction[j3+4] = fjy2 - ty;
faction[j3+5] = fjz2 - tz;
/* Load parameters for j atom */
qq = qqHH;
/* Calculate table index */
r = rsq33*rinv33;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 12*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv33;
/* Calculate temporary vectorial force */
tx = fscal*dx33;
ty = fscal*dy33;
tz = fscal*dz33;
/* Increment i atom force */
fix3 = fix3 + tx;
fiy3 = fiy3 + ty;
fiz3 = fiz3 + tz;
/* Decrement j atom force */
faction[j3+6] = fjx3 - tx;
faction[j3+7] = fjy3 - ty;
faction[j3+8] = fjz3 - tz;
/* Inner loop uses 395 flops/iteration */
}
/* Add i forces to mem and shifted force list */
faction[ii3+0] = faction[ii3+0] + fix1;
faction[ii3+1] = faction[ii3+1] + fiy1;
faction[ii3+2] = faction[ii3+2] + fiz1;
faction[ii3+3] = faction[ii3+3] + fix2;
faction[ii3+4] = faction[ii3+4] + fiy2;
faction[ii3+5] = faction[ii3+5] + fiz2;
faction[ii3+6] = faction[ii3+6] + fix3;
faction[ii3+7] = faction[ii3+7] + fiy3;
faction[ii3+8] = faction[ii3+8] + fiz3;
fshift[is3] = fshift[is3]+fix1+fix2+fix3;
fshift[is3+1] = fshift[is3+1]+fiy1+fiy2+fiy3;
fshift[is3+2] = fshift[is3+2]+fiz1+fiz2+fiz3;
/* Add potential energies to the group for this list */
ggid = gid[n];
Vc[ggid] = Vc[ggid] + vctot;
Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
/* Increment number of inner iterations */
ninner = ninner + nj1 - nj0;
/* Outer loop uses 29 flops/iteration */
}
/* Increment number of outer iterations */
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
/* Write outer/inner iteration count to pointers */
*outeriter = nouter;
*inneriter = ninner;
}
/*
* Gromacs nonbonded kernel nb_kernel314nf
* Coulomb interaction: Tabulated
* VdW interaction: Lennard-Jones
* water optimization: pairs of TIP4P interactions
* Calculate forces: no
*/
void nb_kernel314nf(
int * p_nri,
int * iinr,
int * jindex,
int * jjnr,
int * shift,
real * shiftvec,
real * fshift,
int * gid,
real * pos,
real * faction,
real * charge,
real * p_facel,
real * p_krf,
real * p_crf,
real * Vc,
int * type,
int * p_ntype,
real * vdwparam,
real * Vvdw,
real * p_tabscale,
real * VFtab,real * enerd1,real * enerd2,real * enerd3,real * enerd4,int * start,int * end,int * homenr,int * nbsum,
real * invsqrta,
real * dvda,
real * p_gbtabscale,
real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
real * work)
{
int nri,ntype,nthreads;
real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
real shX,shY,shZ;
real rinvsq;
real qq,vcoul,vctot;
int tj;
real rinvsix;
real Vvdw6,Vvdwtot;
real Vvdw12;
real r,rt,eps,eps2;
int n0,nnn;
real Y,F,Geps,Heps2,Fp,VV;
real ix1,iy1,iz1;
real ix2,iy2,iz2;
real ix3,iy3,iz3;
real ix4,iy4,iz4;
real jx1,jy1,jz1;
real jx2,jy2,jz2;
real jx3,jy3,jz3;
real jx4,jy4,jz4;
real dx11,dy11,dz11,rsq11;
real dx22,dy22,dz22,rsq22,rinv22;
real dx23,dy23,dz23,rsq23,rinv23;
real dx24,dy24,dz24,rsq24,rinv24;
real dx32,dy32,dz32,rsq32,rinv32;
real dx33,dy33,dz33,rsq33,rinv33;
real dx34,dy34,dz34,rsq34,rinv34;
real dx42,dy42,dz42,rsq42,rinv42;
real dx43,dy43,dz43,rsq43,rinv43;
real dx44,dy44,dz44,rsq44,rinv44;
real qH,qM,qqMM,qqMH,qqHH;
real c6,c12;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
/* Initialize water data */
ii = iinr[0];
qH = charge[ii+1];
qM = charge[ii+3];
qqMM = facel*qM*qM;
qqMH = facel*qM*qH;
qqHH = facel*qH*qH;
tj = 2*(ntype+1)*type[ii];
c6 = vdwparam[tj];
c12 = vdwparam[tj+1];
/* Reset outer and inner iteration counters */
nouter = 0;
ninner = 0;
/* Loop over thread workunits */
do
{
#ifdef GMX_THREADS
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
/* Start outer loop over neighborlists */
for(n=nn0; (n<nn1); n++)
{
/* Load shift vector for this list */
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
/* Load limits for loop over neighbors */
nj0 = jindex[n];
nj1 = jindex[n+1];
/* Get outer coordinate index */
ii = iinr[n];
ii3 = 3*ii;
/* Load i atom data, add shift vector */
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
ix2 = shX + pos[ii3+3];
iy2 = shY + pos[ii3+4];
iz2 = shZ + pos[ii3+5];
ix3 = shX + pos[ii3+6];
iy3 = shY + pos[ii3+7];
iz3 = shZ + pos[ii3+8];
ix4 = shX + pos[ii3+9];
iy4 = shY + pos[ii3+10];
iz4 = shZ + pos[ii3+11];
/* Zero the potential energy for this list */
vctot = 0;
Vvdwtot = 0;
/* Clear i atom forces */
for(k=nj0; (k<nj1); k++)
{
/* Get j neighbor index, and coordinate index */
jnr = jjnr[k];
j3 = 3*jnr;
/* load j atom coordinates */
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
jx2 = pos[j3+3];
jy2 = pos[j3+4];
jz2 = pos[j3+5];
jx3 = pos[j3+6];
jy3 = pos[j3+7];
jz3 = pos[j3+8];
jx4 = pos[j3+9];
jy4 = pos[j3+10];
jz4 = pos[j3+11];
/* Calculate distance */
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
dx22 = ix2 - jx2;
dy22 = iy2 - jy2;
dz22 = iz2 - jz2;
rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
dx23 = ix2 - jx3;
dy23 = iy2 - jy3;
dz23 = iz2 - jz3;
rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
dx24 = ix2 - jx4;
dy24 = iy2 - jy4;
dz24 = iz2 - jz4;
rsq24 = dx24*dx24+dy24*dy24+dz24*dz24;
dx32 = ix3 - jx2;
dy32 = iy3 - jy2;
dz32 = iz3 - jz2;
rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
dx33 = ix3 - jx3;
dy33 = iy3 - jy3;
dz33 = iz3 - jz3;
rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
dx34 = ix3 - jx4;
dy34 = iy3 - jy4;
dz34 = iz3 - jz4;
rsq34 = dx34*dx34+dy34*dy34+dz34*dz34;
dx42 = ix4 - jx2;
dy42 = iy4 - jy2;
dz42 = iz4 - jz2;
rsq42 = dx42*dx42+dy42*dy42+dz42*dz42;
dx43 = ix4 - jx3;
dy43 = iy4 - jy3;
dz43 = iz4 - jz3;
rsq43 = dx43*dx43+dy43*dy43+dz43*dz43;
dx44 = ix4 - jx4;
dy44 = iy4 - jy4;
dz44 = iz4 - jz4;
rsq44 = dx44*dx44+dy44*dy44+dz44*dz44;
/* Calculate 1/r and 1/r2 */
rinvsq = 1.0/rsq11;
rinv22 = invsqrt(rsq22);
rinv23 = invsqrt(rsq23);
rinv24 = invsqrt(rsq24);
rinv32 = invsqrt(rsq32);
rinv33 = invsqrt(rsq33);
rinv34 = invsqrt(rsq34);
rinv42 = invsqrt(rsq42);
rinv43 = invsqrt(rsq43);
rinv44 = invsqrt(rsq44);
/* Load parameters for j atom */
/* Lennard-Jones interaction */
rinvsix = rinvsq*rinvsq*rinvsq;
Vvdw6 = c6*rinvsix;
Vvdw12 = c12*rinvsix*rinvsix;
Vvdwtot = Vvdwtot+Vvdw12-Vvdw6;
/* Load parameters for j atom */
qq = qqHH;
/* Calculate table index */
r = rsq22*rinv22;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
vcoul = qq*VV;
vctot = vctot + vcoul;
/* Load parameters for j atom */
qq = qqHH;
/* Calculate table index */
r = rsq23*rinv23;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
vcoul = qq*VV;
vctot = vctot + vcoul;
/* Load parameters for j atom */
qq = qqMH;
/* Calculate table index */
r = rsq24*rinv24;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
vcoul = qq*VV;
vctot = vctot + vcoul;
/* Load parameters for j atom */
qq = qqHH;
/* Calculate table index */
r = rsq32*rinv32;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
vcoul = qq*VV;
vctot = vctot + vcoul;
/* Load parameters for j atom */
qq = qqHH;
/* Calculate table index */
r = rsq33*rinv33;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
vcoul = qq*VV;
vctot = vctot + vcoul;
/* Load parameters for j atom */
qq = qqMH;
/* Calculate table index */
r = rsq34*rinv34;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
vcoul = qq*VV;
vctot = vctot + vcoul;
/* Load parameters for j atom */
qq = qqMH;
/* Calculate table index */
r = rsq42*rinv42;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
vcoul = qq*VV;
vctot = vctot + vcoul;
/* Load parameters for j atom */
qq = qqMH;
/* Calculate table index */
r = rsq43*rinv43;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
vcoul = qq*VV;
vctot = vctot + vcoul;
/* Load parameters for j atom */
qq = qqMM;
/* Calculate table index */
r = rsq44*rinv44;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
vcoul = qq*VV;
vctot = vctot + vcoul;
/* Inner loop uses 244 flops/iteration */
}
/* Add i forces to mem and shifted force list */
/* Add potential energies to the group for this list */
ggid = gid[n];
Vc[ggid] = Vc[ggid] + vctot;
Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
/* Increment number of inner iterations */
ninner = ninner + nj1 - nj0;
/* Outer loop uses 14 flops/iteration */
}
/* Increment number of outer iterations */
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
/* Write outer/inner iteration count to pointers */
*outeriter = nouter;
*inneriter = ninner;
}
void
nb_kernel301_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 iOx,iOy,iOz,iH1x,iH1y,iH1z,iH2x,iH2y,iH2z;
vector float dOx,dOy,dOz,dH1x,dH1y,dH1z,dH2x,dH2y,dH2z;
vector float vfacel,nul;
vector float fsO,fsH1,fsH2,tsc,VVcO,FFcO,VVcH1,FFcH1,VVcH2,FFcH2;
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,rO,rH1,rH2,rsqO,rsqH1,rsqH2;
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);
tsc=load_float_and_splat(p_tabscale);
iqO = vec_madd(load_float_and_splat(charge+iinr[0]),vfacel,nul);
iqH = vec_madd(load_float_and_splat(charge+iinr[0]+1),vfacel,nul);
#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;
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);
rO = vec_madd(rsqO,rinvO,nul);
rH1 = vec_madd(rsqH1,rinvH1,nul);
rH2 = vec_madd(rsqH2,rinvH2,nul);
/* load 4 j charges and multiply by iq */
jq=load_4_float(charge+jnra,charge+jnrb,
charge+jnrc,charge+jnrd);
do_4_ctable_coul(VFtab,vec_madd(rO,tsc,nul),&VVcO,&FFcO);
do_4_ctable_coul(VFtab,vec_madd(rH1,tsc,nul),&VVcH1,&FFcH1);
do_4_ctable_coul(VFtab,vec_madd(rH2,tsc,nul),&VVcH2,&FFcH2);
qqO = vec_madd(iqO,jq,nul);
qqH = vec_madd(iqH,jq,nul);
vctot = vec_madd(qqO,VVcO,vctot);
fsO = vec_nmsub(qqO,FFcO,nul);
fsH1 = vec_nmsub(qqH,FFcH1,nul);
fsH2 = vec_nmsub(qqH,FFcH2,nul);
vctot = vec_madd(qqH,VVcH1,vctot);
fsO = vec_madd(fsO,tsc,nul);
fsH1 = vec_madd(fsH1,tsc,nul);
fsH2 = vec_madd(fsH2,tsc,nul);
vctot = vec_madd(qqH,VVcH2,vctot);
fsO = vec_madd(fsO,rinvO,nul);
fsH1 = vec_madd(fsH1,rinvH1,nul);
fsH2 = vec_madd(fsH2,rinvH2,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);
rO = vec_madd(rsqO,rinvO,nul);
rH1 = vec_madd(rsqH1,rinvH1,nul);
rH2 = vec_madd(rsqH2,rinvH2,nul);
/* load 3 j charges and multiply by iq */
jq=load_3_float(charge+jnra,charge+jnrb,charge+jnrc);
do_3_ctable_coul(VFtab,vec_madd(rO,tsc,nul),&VVcO,&FFcO);
do_3_ctable_coul(VFtab,vec_madd(rH1,tsc,nul),&VVcH1,&FFcH1);
do_3_ctable_coul(VFtab,vec_madd(rH2,tsc,nul),&VVcH2,&FFcH2);
qqO = vec_madd(iqO,jq,nul);
qqH = vec_madd(iqH,jq,nul);
vctot = vec_madd(qqO,VVcO,vctot);
fsO = vec_nmsub(qqO,FFcO,nul);
fsH1 = vec_nmsub(qqH,FFcH1,nul);
fsH2 = vec_nmsub(qqH,FFcH2,nul);
vctot = vec_madd(qqH,VVcH1,vctot);
fsO = vec_madd(fsO,tsc,nul);
fsH1 = vec_madd(fsH1,tsc,nul);
fsH2 = vec_madd(fsH2,tsc,nul);
vctot = vec_madd(qqH,VVcH2,vctot);
fsO = vec_madd(fsO,rinvO,nul);
fsH1 = vec_madd(fsH1,rinvH1,nul);
fsH2 = vec_madd(fsH2,rinvH2,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);
rO = vec_madd(rsqO,rinvO,nul);
rH1 = vec_madd(rsqH1,rinvH1,nul);
rH2 = vec_madd(rsqH2,rinvH2,nul);
/* load 2 j charges and multiply by iq */
jq=load_2_float(charge+jnra,charge+jnrb);
do_2_ctable_coul(VFtab,vec_madd(rO,tsc,nul),&VVcO,&FFcO);
do_2_ctable_coul(VFtab,vec_madd(rH1,tsc,nul),&VVcH1,&FFcH1);
do_2_ctable_coul(VFtab,vec_madd(rH2,tsc,nul),&VVcH2,&FFcH2);
qqO = vec_madd(iqO,jq,nul);
qqH = vec_madd(iqH,jq,nul);
vctot = vec_madd(qqO,VVcO,vctot);
fsO = vec_nmsub(qqO,FFcO,nul);
fsH1 = vec_nmsub(qqH,FFcH1,nul);
fsH2 = vec_nmsub(qqH,FFcH2,nul);
vctot = vec_madd(qqH,VVcH1,vctot);
fsO = vec_madd(fsO,tsc,nul);
fsH1 = vec_madd(fsH1,tsc,nul);
fsH2 = vec_madd(fsH2,tsc,nul);
vctot = vec_madd(qqH,VVcH2,vctot);
fsO = vec_madd(fsO,rinvO,nul);
fsH1 = vec_madd(fsH1,rinvH1,nul);
fsH2 = vec_madd(fsH2,rinvH2,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);
rO = vec_madd(rsqO,rinvO,nul);
rH1 = vec_madd(rsqH1,rinvH1,nul);
rH2 = vec_madd(rsqH2,rinvH2,nul);
/* load 1 j charges and multiply by iq */
jq=load_1_float(charge+jnra);
do_1_ctable_coul(VFtab,vec_madd(rO,tsc,nul),&VVcO,&FFcO);
do_1_ctable_coul(VFtab,vec_madd(rH1,tsc,nul),&VVcH1,&FFcH1);
do_1_ctable_coul(VFtab,vec_madd(rH2,tsc,nul),&VVcH2,&FFcH2);
qqO = vec_madd(iqO,jq,nul);
qqH = vec_madd(iqH,jq,nul);
vctot = vec_madd(qqO,VVcO,vctot);
fsO = vec_nmsub(qqO,FFcO,nul);
fsH1 = vec_nmsub(qqH,FFcH1,nul);
fsH2 = vec_nmsub(qqH,FFcH2,nul);
vctot = vec_madd(qqH,VVcH1,vctot);
fsO = vec_madd(fsO,tsc,nul);
fsH1 = vec_madd(fsH1,tsc,nul);
fsH2 = vec_madd(fsH2,tsc,nul);
vctot = vec_madd(qqH,VVcH2,vctot);
fsO = vec_madd(fsO,rinvO,nul);
fsH1 = vec_madd(fsH1,rinvH1,nul);
fsH2 = vec_madd(fsH2,rinvH2,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);
ninner += nj1 - nj0;
}
#ifdef GMX_THREADS
nouter += nn1 - nn0;
} while (nn1<nri);
#else
nouter = nri;
#endif
*outeriter = nouter;
*inneriter = ninner;
}
/*
* Gromacs nonbonded kernel nb_kernel400nf
* Coulomb interaction: Generalized-Born
* VdW interaction: Not calculated
* water optimization: No
* Calculate forces: no
*/
void nb_kernel400nf(
int * p_nri,
int * iinr,
int * jindex,
int * jjnr,
int * shift,
real * shiftvec,
real * fshift,
int * gid,
real * pos,
real * faction,
real * charge,
real * p_facel,
real * p_krf,
real * p_crf,
real * Vc,
int * type,
int * p_ntype,
real * vdwparam,
real * Vvdw,
real * p_tabscale,
real * VFtab,real * enerd1,real * enerd2,real * enerd3,real * enerd4,int * start,int * end,int * homenr,int * nbsum,
real * invsqrta,
real * dvda,
real * p_gbtabscale,
real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
real * work)
{
int nri,ntype,nthreads;
real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
real shX,shY,shZ;
real iq;
real qq,vcoul,vctot;
real r,rt,eps,eps2;
int n0,nnn;
real Y,F,Geps,Heps2,Fp,VV;
real isai,isaj,isaprod,gbscale,vgb;
real ix1,iy1,iz1;
real jx1,jy1,jz1;
real dx11,dy11,dz11,rsq11,rinv11;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
gbtabscale = *p_gbtabscale;
/* Reset outer and inner iteration counters */
nouter = 0;
ninner = 0;
/* Loop over thread workunits */
do
{
#ifdef GMX_THREADS
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
/* Start outer loop over neighborlists */
for(n=nn0; (n<nn1); n++)
{
/* Load shift vector for this list */
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
/* Load limits for loop over neighbors */
nj0 = jindex[n];
nj1 = jindex[n+1];
/* Get outer coordinate index */
ii = iinr[n];
ii3 = 3*ii;
/* Load i atom data, add shift vector */
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
/* Load parameters for i atom */
iq = facel*charge[ii];
isai = invsqrta[ii];
/* Zero the potential energy for this list */
vctot = 0;
/* Clear i atom forces */
for(k=nj0; (k<nj1); k++)
{
/* Get j neighbor index, and coordinate index */
jnr = jjnr[k];
j3 = 3*jnr;
/* load j atom coordinates */
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
/* Calculate distance */
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
/* Calculate 1/r and 1/r2 */
rinv11 = invsqrt(rsq11);
/* Load parameters for j atom */
isaj = invsqrta[jnr];
isaprod = isai*isaj;
qq = iq*charge[jnr];
vcoul = qq*rinv11;
qq = isaprod*(-qq);
gbscale = isaprod*gbtabscale;
/* Tabulated Generalized-Born interaction */
r = rsq11*rinv11;
/* Calculate table index */
rt = r*gbscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
Y = GBtab[nnn];
F = GBtab[nnn+1];
Geps = eps*GBtab[nnn+2];
Heps2 = eps2*GBtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
vgb = qq*VV;
vctot = vctot + vcoul;
/* Inner loop uses 29 flops/iteration */
}
/* Add i forces to mem and shifted force list */
/* Add potential energies to the group for this list */
ggid = gid[n];
Vc[ggid] = Vc[ggid] + vctot;
/* Increment number of inner iterations */
ninner = ninner + nj1 - nj0;
/* Outer loop uses 5 flops/iteration */
}
/* Increment number of outer iterations */
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
/* Write outer/inner iteration count to pointers */
*outeriter = nouter;
*inneriter = ninner;
}
/*
* Gromacs nonbonded kernel nb_kernel231nf
* Coulomb interaction: Reaction field
* VdW interaction: Tabulated
* water optimization: SPC/TIP3P - other atoms
* Calculate forces: no
*/
void nb_kernel231nf(
int * p_nri,
int * iinr,
int * jindex,
int * jjnr,
int * shift,
real * shiftvec,
real * fshift,
int * gid,
real * pos,
real * faction,
real * charge,
real * p_facel,
real * p_krf,
real * p_crf,
real * Vc,
int * type,
int * p_ntype,
real * vdwparam,
real * Vvdw,
real * p_tabscale,
real * VFtab,real * enerd1,real * enerd2,real * enerd3,real * enerd4,int * start,int * end,int * homenr,int * nbsum,
real * invsqrta,
real * dvda,
real * p_gbtabscale,
real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
real * work)
{
int nri,ntype,nthreads;
real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
real shX,shY,shZ;
real jq;
real qq,vcoul,vctot;
int nti;
int tj;
real Vvdw6,Vvdwtot;
real Vvdw12;
real r,rt,eps,eps2;
int n0,nnn;
real Y,F,Geps,Heps2,Fp,VV;
real krsq;
real ix1,iy1,iz1;
real ix2,iy2,iz2;
real ix3,iy3,iz3;
real jx1,jy1,jz1;
real dx11,dy11,dz11,rsq11,rinv11;
real dx21,dy21,dz21,rsq21,rinv21;
real dx31,dy31,dz31,rsq31,rinv31;
real qO,qH;
real c6,c12;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
/* Initialize water data */
ii = iinr[0];
qO = facel*charge[ii];
qH = facel*charge[ii+1];
nti = 2*ntype*type[ii];
/* Reset outer and inner iteration counters */
nouter = 0;
ninner = 0;
/* Loop over thread workunits */
do
{
#ifdef GMX_THREADS
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
/* Start outer loop over neighborlists */
for(n=nn0; (n<nn1); n++)
{
/* Load shift vector for this list */
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
/* Load limits for loop over neighbors */
nj0 = jindex[n];
nj1 = jindex[n+1];
/* Get outer coordinate index */
ii = iinr[n];
ii3 = 3*ii;
/* Load i atom data, add shift vector */
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
ix2 = shX + pos[ii3+3];
iy2 = shY + pos[ii3+4];
iz2 = shZ + pos[ii3+5];
ix3 = shX + pos[ii3+6];
iy3 = shY + pos[ii3+7];
iz3 = shZ + pos[ii3+8];
/* Zero the potential energy for this list */
vctot = 0;
Vvdwtot = 0;
/* Clear i atom forces */
for(k=nj0; (k<nj1); k++)
{
/* Get j neighbor index, and coordinate index */
jnr = jjnr[k];
j3 = 3*jnr;
/* load j atom coordinates */
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
/* Calculate distance */
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
dx21 = ix2 - jx1;
dy21 = iy2 - jy1;
dz21 = iz2 - jz1;
rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
dx31 = ix3 - jx1;
dy31 = iy3 - jy1;
dz31 = iz3 - jz1;
rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
/* Calculate 1/r and 1/r2 */
rinv11 = invsqrt(rsq11);
rinv21 = invsqrt(rsq21);
rinv31 = invsqrt(rsq31);
/* Load parameters for j atom */
jq = charge[jnr+0];
qq = qO*jq;
tj = nti+2*type[jnr];
c6 = vdwparam[tj];
c12 = vdwparam[tj+1];
/* Coulomb reaction-field interaction */
krsq = krf*rsq11;
vcoul = qq*(rinv11+krsq-crf);
vctot = vctot+vcoul;
/* Calculate table index */
r = rsq11*rinv11;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 8*n0;
/* Tabulated VdW interaction - dispersion */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
Vvdw6 = c6*VV;
/* Tabulated VdW interaction - repulsion */
nnn = nnn+4;
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
Vvdw12 = c12*VV;
Vvdwtot = Vvdwtot+ Vvdw6 + Vvdw12;
/* Load parameters for j atom */
qq = qH*jq;
/* Coulomb reaction-field interaction */
krsq = krf*rsq21;
vcoul = qq*(rinv21+krsq-crf);
vctot = vctot+vcoul;
/* Load parameters for j atom */
/* Coulomb reaction-field interaction */
krsq = krf*rsq31;
vcoul = qq*(rinv31+krsq-crf);
vctot = vctot+vcoul;
/* Inner loop uses 76 flops/iteration */
}
/* Add i forces to mem and shifted force list */
/* Add potential energies to the group for this list */
ggid = gid[n];
Vc[ggid] = Vc[ggid] + vctot;
Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
/* Increment number of inner iterations */
ninner = ninner + nj1 - nj0;
/* Outer loop uses 11 flops/iteration */
}
/* Increment number of outer iterations */
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
/* Write outer/inner iteration count to pointers */
*outeriter = nouter;
*inneriter = ninner;
}
/*
* Gromacs nonbonded kernel nb_kernel300
* Coulomb interaction: Tabulated
* VdW interaction: Not calculated
* water optimization: No
* Calculate forces: yes
*/
void nb_kernel300(
int * p_nri,
int * iinr,
int * jindex,
int * jjnr,
int * shift,
real * shiftvec,
real * fshift,
int * gid,
real * pos,
real * faction,
real * charge,
real * p_facel,
real * p_krf,
real * p_crf,
real * Vc,
int * type,
int * p_ntype,
real * vdwparam,
real * Vvdw,
real * p_tabscale,
real * VFtab,real * enerd1,real * enerd2,real * enerd3,real * enerd4,int * start,int * end,int * homenr,int * nbsum,
real * invsqrta,
real * dvda,
real * p_gbtabscale,
real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
real * work)
{
int nri,ntype,nthreads;
real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
real shX,shY,shZ;
real fscal,tx,ty,tz;
real iq;
real qq,vcoul,vctot;
real r,rt,eps,eps2;
int n0,nnn;
real Y,F,Geps,Heps2,Fp,VV;
real FF;
real fijC;
real ix1,iy1,iz1,fix1,fiy1,fiz1;
real jx1,jy1,jz1;
real dx11,dy11,dz11,rsq11,rinv11;
int index;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
/* Reset outer and inner iteration counters */
nouter = 0;
ninner = 0;
/* Loop over thread workunits */
do
{
#ifdef GMX_THREADS
gmx_thread_mutex_lock((gmx_thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
gmx_thread_mutex_unlock((gmx_thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
/* Start outer loop over neighborlists */
for(n=nn0; (n<nn1); n++)
{
/* Load shift vector for this list */
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
/* Load limits for loop over neighbors */
nj0 = jindex[n];
nj1 = jindex[n+1];
/* Get outer coordinate index */
ii = iinr[n];
ii3 = 3*ii;
/* Load i atom data, add shift vector */
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
/* Load parameters for i atom */
iq = facel*charge[ii];
/* Zero the potential energy for this list */
vctot = 0;
/* Clear i atom forces */
fix1 = 0;
fiy1 = 0;
fiz1 = 0;
for(k=nj0; (k<nj1); k++)
{
/* Get j neighbor index, and coordinate index */
jnr = jjnr[k];
j3 = 3*jnr;
if(enerd1)
{
if(ii<jnr)
{
index = start[ii]**homenr - nbsum[start[ii]] + start[jnr];
}
else
{
index = start[jnr]**homenr - nbsum[start[jnr]] + start[ii];
}
enerd1[index] = enerd1[index] - vctot;
}
/* load j atom coordinates */
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
/* Calculate distance */
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
/* Calculate 1/r and 1/r2 */
rinv11 = invsqrt(rsq11);
/* Load parameters for j atom */
qq = iq*charge[jnr];
/* Calculate table index */
r = rsq11*rinv11;
/* Calculate table index */
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
/* Tabulated coulomb interaction */
Y = VFtab[nnn];
F = VFtab[nnn+1];
Geps = eps*VFtab[nnn+2];
Heps2 = eps2*VFtab[nnn+3];
Fp = F+Geps+Heps2;
VV = Y+eps*Fp;
FF = Fp+Geps+2.0*Heps2;
vcoul = qq*VV;
fijC = qq*FF;
vctot = vctot + vcoul;
fscal = -((fijC)*tabscale)*rinv11;
if(enerd1)
{
enerd1[index] = enerd1[index] + vctot;
}
/* Calculate temporary vectorial force */
tx = fscal*dx11;
ty = fscal*dy11;
tz = fscal*dz11;
/* Increment i atom force */
fix1 = fix1 + tx;
fiy1 = fiy1 + ty;
fiz1 = fiz1 + tz;
/* Decrement j atom force */
faction[j3+0] = faction[j3+0] - tx;
faction[j3+1] = faction[j3+1] - ty;
faction[j3+2] = faction[j3+2] - tz;
/* Inner loop uses 42 flops/iteration */
}
/* Add i forces to mem and shifted force list */
faction[ii3+0] = faction[ii3+0] + fix1;
faction[ii3+1] = faction[ii3+1] + fiy1;
faction[ii3+2] = faction[ii3+2] + fiz1;
fshift[is3] = fshift[is3]+fix1;
fshift[is3+1] = fshift[is3+1]+fiy1;
fshift[is3+2] = fshift[is3+2]+fiz1;
/* Add potential energies to the group for this list */
ggid = gid[n];
Vc[ggid] = Vc[ggid] + vctot;
/* Increment number of inner iterations */
ninner = ninner + nj1 - nj0;
/* Outer loop uses 11 flops/iteration */
}
/* Increment number of outer iterations */
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
/* Write outer/inner iteration count to pointers */
*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;
}
