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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10824 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-09-23 16:49:42 +00:00
parent 6203761e12
commit 995ec050ce
1 changed files with 35 additions and 31 deletions
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66
src/USER-OMP/pair_adp_omp.cpp
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@ -71,6 +71,7 @@ void PairADPOMP::compute(int eflag, int vflag)
loop_setup_thr(ifrom, ito, tid, inum, nthreads); loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid); ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
if (force->newton_pair) if (force->newton_pair)
@ -91,6 +92,7 @@ void PairADPOMP::compute(int eflag, int vflag)
else eval<0,0,0>(ifrom, ito, thr); else eval<0,0,0>(ifrom, ito, thr);
} }
thr->timer(Timer::PAIR);
reduce_thr(this, eflag, vflag, thr); reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region } // end of omp parallel region
} }
@ -112,9 +114,9 @@ void PairADPOMP::eval(int iifrom, int iito, ThrData * const thr)
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0]; dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
double * _noalias const rho_t = thr->get_rho(); double * const rho_t = thr->get_rho();
dbl3_t * _noalias const mu_t = (dbl3_t *) thr->get_mu()[0]; double * const * const mu_t = thr->get_mu();
double * const * _noalias const lambda_t = thr->get_lambda(); double * const * const lambda_t = thr->get_lambda();
const int tid = thr->get_tid(); const int tid = thr->get_tid();
int *type = atom->type; int *type = atom->type;
@ -159,9 +161,9 @@ void PairADPOMP::eval(int iifrom, int iito, ThrData * const thr)
rho_t[i] += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; rho_t[i] += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
coeff = u2r_spline[type2u2r[jtype][itype]][m]; coeff = u2r_spline[type2u2r[jtype][itype]][m];
u2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; u2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
mu_t[i].x += u2*delx; mu_t[i][0] += u2*delx;
mu_t[i].y += u2*dely; mu_t[i][1] += u2*dely;
mu_t[i].z += u2*delz; mu_t[i][2] += u2*delz;
coeff = w2r_spline[type2w2r[jtype][itype]][m]; coeff = w2r_spline[type2w2r[jtype][itype]][m];
w2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; w2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
lambda_t[i][0] += w2*delx*delx; lambda_t[i][0] += w2*delx*delx;
@ -177,9 +179,9 @@ void PairADPOMP::eval(int iifrom, int iito, ThrData * const thr)
rho_t[j] += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; rho_t[j] += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
coeff = u2r_spline[type2u2r[itype][jtype]][m]; coeff = u2r_spline[type2u2r[itype][jtype]][m];
u2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; u2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
mu_t[j].x -= u2*delx; mu_t[j][0] -= u2*delx;
mu_t[j].y -= u2*dely; mu_t[j][1] -= u2*dely;
mu_t[j].z -= u2*delz; mu_t[j][2] -= u2*delz;
coeff = w2r_spline[type2w2r[itype][jtype]][m]; coeff = w2r_spline[type2w2r[itype][jtype]][m];
w2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; w2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
lambda_t[j][0] += w2*delx*delx; lambda_t[j][0] += w2*delx*delx;
@ -200,9 +202,10 @@ void PairADPOMP::eval(int iifrom, int iito, ThrData * const thr)
if (NEWTON_PAIR) { if (NEWTON_PAIR) {
// reduce per thread density // reduce per thread density
data_reduce_thr(&(rho_t[0]), nall, comm->nthreads, 1, tid); thr->timer(Timer::PAIR);
data_reduce_thr(&(mu_t[0].x), nall, comm->nthreads, 3, tid); data_reduce_thr(&(rho[0]), nall, comm->nthreads, 1, tid);
data_reduce_thr(&(lambda_t[0][0]), nall, comm->nthreads, 6, tid); data_reduce_thr(&(mu[0][0]), nall, comm->nthreads, 3, tid);
data_reduce_thr(&(lambda[0][0]), nall, comm->nthreads, 6, tid);
// wait until reduction is complete // wait until reduction is complete
sync_threads(); sync_threads();
@ -217,9 +220,10 @@ void PairADPOMP::eval(int iifrom, int iito, ThrData * const thr)
} else { } else {
// reduce per thread density // reduce per thread density
data_reduce_thr(&(rho_t[0]), nlocal, comm->nthreads, 1, tid); thr->timer(Timer::PAIR);
data_reduce_thr(&(mu_t[0].x), nlocal, comm->nthreads, 3, tid); data_reduce_thr(&(rho[0]), nlocal, comm->nthreads, 1, tid);
data_reduce_thr(&(lambda_t[0][0]), nlocal, comm->nthreads, 6, tid); data_reduce_thr(&(mu[0][0]), nlocal, comm->nthreads, 3, tid);
data_reduce_thr(&(lambda[0][0]), nlocal, comm->nthreads, 6, tid);
// wait until reduction is complete // wait until reduction is complete
sync_threads(); sync_threads();
@ -239,13 +243,13 @@ void PairADPOMP::eval(int iifrom, int iito, ThrData * const thr)
fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2]; fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
if (EFLAG) { if (EFLAG) {
phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
phi += 0.5*(mu_t[i].x*mu_t[i].x+mu_t[i].y*mu_t[i].y+mu_t[i].z*mu_t[i].z); phi += 0.5*(mu[i][0]*mu[i][0]+mu[i][1]*mu[i][1]+mu[i][2]*mu[i][2]);
phi += 0.5*(lambda_t[i][0]*lambda_t[i][0]+lambda_t[i][1]* phi += 0.5*(lambda[i][0]*lambda[i][0]+lambda[i][1]*
lambda_t[i][1]+lambda_t[i][2]*lambda_t[i][2]); lambda[i][1]+lambda[i][2]*lambda[i][2]);
phi += 1.0*(lambda_t[i][3]*lambda_t[i][3]+lambda_t[i][4]* phi += 1.0*(lambda[i][3]*lambda[i][3]+lambda[i][4]*
lambda_t[i][4]+lambda_t[i][5]*lambda_t[i][5]); lambda[i][4]+lambda[i][5]*lambda[i][5]);
phi -= 1.0/6.0*(lambda_t[i][0]+lambda_t[i][1]+lambda_t[i][2])* phi -= 1.0/6.0*(lambda[i][0]+lambda[i][1]+lambda[i][2])*
(lambda_t[i][0]+lambda_t[i][1]+lambda_t[i][2]); (lambda[i][0]+lambda[i][1]+lambda[i][2]);
e_tally_thr(this,i,i,nlocal,/* newton_pair */ 1, phi, 0.0, thr); e_tally_thr(this,i,i,nlocal,/* newton_pair */ 1, phi, 0.0, thr);
} }
} }
@ -329,16 +333,16 @@ void PairADPOMP::eval(int iifrom, int iito, ThrData * const thr)
psip = fp[i]*rhojp + fp[j]*rhoip + phip; psip = fp[i]*rhojp + fp[j]*rhoip + phip;
fpair = -psip*recip; fpair = -psip*recip;
delmux = mu_t[i].x-mu_t[j].x; delmux = mu[i][0]-mu[j][0];
delmuy = mu_t[i].y-mu_t[j].y; delmuy = mu[i][1]-mu[j][1];
delmuz = mu_t[i].z-mu_t[j].z; delmuz = mu[i][2]-mu[j][2];
trdelmu = delmux*delx+delmuy*dely+delmuz*delz; trdelmu = delmux*delx+delmuy*dely+delmuz*delz;
sumlamxx = lambda_t[i][0]+lambda_t[j][0]; sumlamxx = lambda[i][0]+lambda[j][0];
sumlamyy = lambda_t[i][1]+lambda_t[j][1]; sumlamyy = lambda[i][1]+lambda[j][1];
sumlamzz = lambda_t[i][2]+lambda_t[j][2]; sumlamzz = lambda[i][2]+lambda[j][2];
sumlamyz = lambda_t[i][3]+lambda_t[j][3]; sumlamyz = lambda[i][3]+lambda[j][3];
sumlamxz = lambda_t[i][4]+lambda_t[j][4]; sumlamxz = lambda[i][4]+lambda[j][4];
sumlamxy = lambda_t[i][5]+lambda_t[j][5]; sumlamxy = lambda[i][5]+lambda[j][5];
tradellam = sumlamxx*delx*delx+sumlamyy*dely*dely+ tradellam = sumlamxx*delx*delx+sumlamyy*dely*dely+
sumlamzz*delz*delz+2.0*sumlamxy*delx*dely+ sumlamzz*delz*delz+2.0*sumlamxy*delx*dely+
2.0*sumlamxz*delx*delz+2.0*sumlamyz*dely*delz; 2.0*sumlamxz*delx*delz+2.0*sumlamyz*dely*delz;