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Fixed bugs with lj/expand/coul/long and its gpu version

This commit is contained in:
Trung Nguyen 2018-06-15 23:38:37 -05:00
parent 3c781afa6c
commit 265b6c261e
3 changed files with 44 additions and 31 deletions
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31
lib/gpu/lal_lj_expand_coul_long.cu
View File

@ -94,17 +94,21 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
int mtype=itype*lj_types+jtype;
if (rsq<lj1[mtype].z) {
numtyp r2inv=ucl_recip(rsq);
numtyp forcecoul, force_lj, force, r6inv, prefactor, _erfc;
numtyp r2inv=ucl_recip(rsq);
numtyp r = ucl_sqrt(rsq);
if (rsq < lj1[mtype].w) {
r6inv = r2inv*r2inv*r2inv;
force_lj = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
numtyp rshift = r - lj3[mtype].w;
numtyp rshiftsq = rshift*rshift;
numtyp rshift2inv = ucl_recip(rshiftsq);
r6inv = rshift2inv*rshift2inv*rshift2inv;
force_lj = r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
force_lj *= factor_lj/rshift/r;
} else
force_lj = (numtyp)0.0;
if (rsq < cut_coulsq) {
numtyp r = ucl_rsqrt(r2inv);
numtyp grij = g_ewald * r;
numtyp expm2 = ucl_exp(-grij*grij);
numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
@ -115,7 +119,7 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
} else
forcecoul = (numtyp)0.0;
force = (force_lj + forcecoul) * r2inv;
force = force_lj + forcecoul*r2inv;
f.x+=delx*force;
f.y+=dely*force;
@ -168,8 +172,7 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
sp_lj[tid]=sp_lj_in[tid];
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
lj1[tid]=lj1_in[tid];
if (eflag>0)
lj3[tid]=lj3_in[tid];
lj3[tid]=lj3_in[tid];
}
acctyp energy=(acctyp)0;
@ -212,17 +215,21 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
numtyp rsq = delx*delx+dely*dely+delz*delz;
if (rsq<lj1[mtype].z) {
numtyp r2inv=ucl_recip(rsq);
numtyp forcecoul, force_lj, force, r6inv, prefactor, _erfc;
numtyp r2inv=ucl_recip(rsq);
numtyp r = ucl_sqrt(rsq);
if (rsq < lj1[mtype].w) {
r6inv = r2inv*r2inv*r2inv;
force_lj = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
numtyp rshift = r - lj3[mtype].w;
numtyp rshiftsq = rshift*rshift;
numtyp rshift2inv = ucl_recip(rshiftsq);
r6inv = rshift2inv*rshift2inv*rshift2inv;
force_lj = r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
force_lj *= factor_lj/rshift/r;
} else
force_lj = (numtyp)0.0;
if (rsq < cut_coulsq) {
numtyp r = ucl_rsqrt(r2inv);
numtyp grij = g_ewald * r;
numtyp expm2 = ucl_exp(-grij*grij);
numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
@ -233,7 +240,7 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
} else
forcecoul = (numtyp)0.0;
force = (force_lj + forcecoul) * r2inv;
force = force_lj + forcecoul*r2inv;
f.x+=delx*force;
f.y+=dely*force;

12
src/GPU/pair_lj_expand_coul_long_gpu.cpp
View File

@ -223,8 +223,9 @@ void PairLJExpandCoulLongGPU::cpu_compute(int start, int inum, int eflag,
double fraction,table;
double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
double rsq,rshift,rshiftsq,rshift2inv;
int *jlist;
double rsq;
evdwl = ecoul = 0.0;
@ -290,11 +291,16 @@ void PairLJExpandCoulLongGPU::cpu_compute(int start, int inum, int eflag,
} else forcecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
r6inv = r2inv*r2inv*r2inv;
r = sqrt(rsq);
rshift = r - shift[itype][jtype];
rshiftsq = rshift*rshift;
rshift2inv = 1.0/rshiftsq;
r6inv = rshift2inv*rshift2inv*rshift2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
forcelj = factor_lj*forcelj/rshift/r;
} else forcelj = 0.0;
fpair = (forcecoul + factor_lj*forcelj) * r2inv;
fpair = forcecoul*r2inv + forcelj;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;

32
src/USER-MISC/pair_lj_expand_coul_long.cpp
View File

@ -88,7 +88,7 @@ void PairLJExpandCoulLong::compute(int eflag, int vflag)
double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq,rshift,rshiftsq;
double rsq,rshift,rshiftsq,rshift2inv;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
@ -166,8 +166,8 @@ void PairLJExpandCoulLong::compute(int eflag, int vflag)
r = sqrt(rsq);
rshift = r - shift[itype][jtype];
rshiftsq = rshift*rshift;
r2inv = 1.0/rshiftsq;
r6inv = r2inv*r2inv*r2inv;
rshift2inv = 1.0/rshiftsq;
r6inv = rshift2inv*rshift2inv*rshift2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
forcelj = factor_lj*forcelj/rshift/r;
} else forcelj = 0.0;
@ -217,7 +217,7 @@ void PairLJExpandCoulLong::compute_inner()
int i,j,ii,jj,inum,jnum,itype,jtype;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
double rsw,r,rshift,rshiftsq;
double rsw,rsq,rshift,rshiftsq,rshift2inv;
int *ilist,*jlist,*numneigh,**firstneigh;
double **x = atom->x;
@ -275,8 +275,8 @@ void PairLJExpandCoulLong::compute_inner()
r = sqrt(rsq);
rshift = r - shift[itype][jtype];
rshiftsq = rshift*rshift;
r2inv = 1.0/rshiftsq;
r6inv = r2inv*r2inv*r2inv;
rshift2inv = 1.0/rshiftsq;
r6inv = rshift2inv*rshift2inv*rshift2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
forcelj = factor_lj*forcelj/rshift/r;
} else forcelj = 0.0;
@ -307,7 +307,7 @@ void PairLJExpandCoulLong::compute_middle()
int i,j,ii,jj,inum,jnum,itype,jtype;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
double rsw,r,rshift,rshiftsq;
double rsw,rsq,rshift,rshiftsq,rshift2inv;
int *ilist,*jlist,*numneigh,**firstneigh;
double **x = atom->x;
@ -370,8 +370,8 @@ void PairLJExpandCoulLong::compute_middle()
r = sqrt(rsq);
rshift = r - shift[itype][jtype];
rshiftsq = rshift*rshift;
r2inv = 1.0/rshiftsq;
r6inv = r2inv*r2inv*r2inv;
rshift2inv = 1.0/rshiftsq;
r6inv = rshift2inv*rshift2inv*rshift2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
forcelj = factor_lj*forcelj/rshift/r;
} else forcelj = 0.0;
@ -408,9 +408,8 @@ void PairLJExpandCoulLong::compute_outer(int eflag, int vflag)
double fraction,table;
double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
double rsw,rshift,rshiftsq;
double rsw,rsq,rshift,rshiftsq,rshift2inv;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
@ -507,8 +506,8 @@ void PairLJExpandCoulLong::compute_outer(int eflag, int vflag)
r = sqrt(rsq);
rshift = r - shift[itype][jtype];
rshiftsq = rshift*rshift;
r2inv = 1.0/rshiftsq;
r6inv = r2inv*r2inv*r2inv;
rshift2inv = 1.0/rshiftsq;
r6inv = rshift2inv*rshift2inv*rshift2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
forcelj = factor_lj*forcelj/rshift/r;
if (rsq < cut_in_on_sq) {
@ -680,7 +679,7 @@ void PairLJExpandCoulLong::init_style()
if (!atom->q_flag)
error->all(FLERR,"Pair style lj/cut/coul/long requires atom attribute q");
// request regular or rRESPA neighbor lists
// request regular or rRESPA neighbor list
int irequest;
int respa = 0;
@ -729,12 +728,13 @@ double PairLJExpandCoulLong::init_one(int i, int j)
sigma[i][i],sigma[j][j]);
sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
shift[i][j] = 0.5 * (shift[i][i] + shift[j][j]);
}
// include TIP4P qdist in full cutoff, qdist = 0.0 if not TIP4P
double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
double cut = MAX(cut_lj[i][j]+shift[i][j],cut_coul+2.0*qdist);
cut_ljsq[i][j] = (cut_lj[i][j]+shift[i][j]) *(cut_lj[i][j]+shift[i][j]);
lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);