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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8807 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-09-20 16:03:32 +00:00
parent c9e8ff68c5
commit e706cea897
1 changed files with 3 additions and 0 deletions
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src/USER-OMP/pair_eam_omp.cpp
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@ -184,6 +184,8 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
// fp = derivative of embedding energy at each atom // fp = derivative of embedding energy at each atom
// phi = embedding energy at each atom // phi = embedding energy at each atom
// if rho > rhomax (e.g. due to close approach of two atoms),
// will exceed table, so add linear term to conserve energy
for (ii = iifrom; ii < iito; ii++) { for (ii = iifrom; ii < iito; ii++) {
i = ilist[ii]; i = ilist[ii];
@ -196,6 +198,7 @@ void PairEAMOMP::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];
if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, phi, 0.0, thr); e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, phi, 0.0, thr);
} }
} }