/*
* Gromacs nonbonded kernel pf_nb_kernel322
* Coulomb interaction: Tabulated
* VdW interaction: Buckingham
* water optimization: pairs of SPC/TIP3P interactions
* Calculate forces: yes
*/
void pf_nb_kernel322(
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 * invsqrta,
real * dvda,
real * p_gbtabscale,
real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
real * work,
t_pf_global * pf_global)
{
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 qq,vcoul,vctot;
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 jx2,jy2,jz2,fjx2,fjy2,fjz2;
real jx3,jy3,jz3,fjx3,fjy3,fjz3;
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;
real pf_coul, pf_lj;
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_THREAD_SHM_FDECOMP
tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
nn0 = *count;
/* Take successively smaller chunks (at least 10 lists) */
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
tMPI_Thread_mutex_unlock((tMPI_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 = gmx_invsqrt(rsq11);
rinv12 = gmx_invsqrt(rsq12);
rinv13 = gmx_invsqrt(rsq13);
rinv21 = gmx_invsqrt(rsq21);
rinv22 = gmx_invsqrt(rsq22);
rinv23 = gmx_invsqrt(rsq23);
rinv31 = gmx_invsqrt(rsq31);
rinv32 = gmx_invsqrt(rsq32);
rinv33 = gmx_invsqrt(rsq33);
/* Load parameters for j atom */
qq = qqOO;
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;
pf_coul = -((fijC)*tabscale)*rinv11;
pf_lj = (br*Vvdwexp-6.0*Vvdw6)*rinvsq;
fscal = pf_lj+pf_coul;
/* 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;
/* pairwise forces */
if (pf_global->bInitialized)
pf_atom_add_nonbonded(pf_global, ii, jnr, pf_coul, pf_lj, dx11, dy11, dz11);
/* 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 = 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)*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;
/* pairwise forces */
if (pf_global->bInitialized)
pf_atom_add_nonbonded_single(pf_global, ii, jnr+1, PF_INTER_COULOMB, fscal, dx12, dy12, dz12);
/* 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 = 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)*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;
/* pairwise forces */
if (pf_global->bInitialized)
pf_atom_add_nonbonded_single(pf_global, ii, jnr+2, PF_INTER_COULOMB, fscal, dx13, dy13, dz13);
/* 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 = 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;
/* pairwise forces */
if (pf_global->bInitialized)
pf_atom_add_nonbonded_single(pf_global, ii+1, jnr, PF_INTER_COULOMB, fscal, dx21, dy21, dz21);
/* 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;
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;
/* pairwise forces */
if (pf_global->bInitialized)
pf_atom_add_nonbonded_single(pf_global, ii+1, jnr+1, PF_INTER_COULOMB, fscal, dx22, dy22, dz22);
/* 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;
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;
/* pairwise forces */
if (pf_global->bInitialized)
pf_atom_add_nonbonded_single(pf_global, ii+1, jnr+2, PF_INTER_COULOMB, fscal, dx23, dy23, dz23);
/* 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 = 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;
/* pairwise forces */
if (pf_global->bInitialized)
pf_atom_add_nonbonded_single(pf_global, ii+2, jnr, PF_INTER_COULOMB, fscal, dx31, dy31, dz31);
/* 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;
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;
/* pairwise forces */
if (pf_global->bInitialized)
pf_atom_add_nonbonded_single(pf_global, ii+2, jnr+1, PF_INTER_COULOMB, fscal, dx32, dy32, dz32);
/* 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;
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;
/* pairwise forces */
if (pf_global->bInitialized)
pf_atom_add_nonbonded_single(pf_global, ii+2, jnr+2, PF_INTER_COULOMB, fscal, dx33, dy33, dz33);
/* Inner loop uses 408 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_kernel310_adress_cg
* Coulomb interaction: Tabulated
* VdW interaction: Lennard-Jones
* water optimization: No
* Calculate forces: yes
*/
void nb_kernel310_adress_cg(
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 force_cap,
float * wf)
{
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 rinvsq;
float iq;
float qq,vcoul,vctot;
int nti;
int tj;
float rinvsix;
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 ix1,iy1,iz1,fix1,fiy1,fiz1;
float jx1,jy1,jz1;
float dx11,dy11,dz11,rsq11,rinv11;
float c6,c12;
float weight_cg1, weight_cg2, weight_product;
float hybscal;
nri = *p_nri;
ntype = *p_ntype;
nthreads = *p_nthreads;
facel = *p_facel;
krf = *p_krf;
crf = *p_crf;
tabscale = *p_tabscale;
nouter = 0;
ninner = 0;
do
{
#ifdef GMX_THREAD_SHM_FDECOMP
tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
nn0 = *count;
nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
*count = nn1;
tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
if(nn1>nri) nn1=nri;
#else
nn0 = 0;
nn1 = nri;
#endif
for(n=nn0; (n<nn1); n++)
{
is3 = 3*shift[n];
shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
nj0 = jindex[n];
nj1 = jindex[n+1];
ii = iinr[n];
ii3 = 3*ii;
ix1 = shX + pos[ii3+0];
iy1 = shY + pos[ii3+1];
iz1 = shZ + pos[ii3+2];
iq = facel*charge[ii];
nti = 2*ntype*type[ii];
weight_cg1 = wf[ii];
vctot = 0;
Vvdwtot = 0;
fix1 = 0;
fiy1 = 0;
fiz1 = 0;
for(k=nj0; (k<nj1); k++)
{
jnr = jjnr[k];
weight_cg2 = wf[jnr];
weight_product = weight_cg1*weight_cg2;
if (weight_product < ALMOST_ZERO) {
hybscal = 1.0;
}
else if (weight_product >= ALMOST_ONE)
{
/* force is zero, skip this molecule */
continue;
}
else
{
hybscal = 1.0 - weight_product;
}
j3 = 3*jnr;
jx1 = pos[j3+0];
jy1 = pos[j3+1];
jz1 = pos[j3+2];
dx11 = ix1 - jx1;
dy11 = iy1 - jy1;
dz11 = iz1 - jz1;
rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
rinv11 = 1.0/sqrt(rsq11);
qq = iq*charge[jnr];
tj = nti+2*type[jnr];
c6 = vdwparam[tj];
c12 = vdwparam[tj+1];
rinvsq = rinv11*rinv11;
r = rsq11*rinv11;
rt = r*tabscale;
n0 = rt;
eps = rt-n0;
eps2 = eps*eps;
nnn = 4*n0;
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;
rinvsix = rinvsq*rinvsq*rinvsq;
Vvdw6 = c6*rinvsix;
Vvdw12 = c12*rinvsix*rinvsix;
Vvdwtot = Vvdwtot+Vvdw12-Vvdw6;
fscal = (12.0*Vvdw12-6.0*Vvdw6)*rinvsq-((fijC)*tabscale)*rinv11;
fscal *= hybscal;
tx = fscal*dx11;
ty = fscal*dy11;
tz = fscal*dz11;
fix1 = fix1 + tx;
fiy1 = fiy1 + ty;
fiz1 = fiz1 + tz;
faction[j3+0] = faction[j3+0] - tx;
faction[j3+1] = faction[j3+1] - ty;
faction[j3+2] = faction[j3+2] - tz;
}
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;
ggid = gid[n];
Vc[ggid] = Vc[ggid] + vctot;
Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
ninner = ninner + nj1 - nj0;
}
nouter = nouter + nn1 - nn0;
}
while (nn1<nri);
*outeriter = nouter;
*inneriter = ninner;
}
