ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

avoid division by zero in reaxff bond interaction computations in very rare cases

Browse Source 
this addresses the issue reported by stan and ishan
This commit is contained in:
Axel Kohlmeyer
2017-07-20 18:17:19 -04:00
parent e53583d9c6
commit 61b1487cbd
2 changed files with 4 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
src/KOKKOS/pair_reaxc_kokkos.cpp
View File

@ -3335,7 +3335,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond1<NEIGHFLAG,EVFL
const F_FLOAT BO_pi_i = d_BO_pi(i,j_index);
const F_FLOAT BO_pi2_i = d_BO_pi2(i,j_index);
pow_BOs_be2 = pow(BO_s_i,p_be2);
if (BO_s_i == 0.0) pow_BOs_be2 = 0.0;
else pow_BOs_be2 = pow(BO_s_i,p_be2);
exp_be12 = exp(p_be1*(1.0-pow_BOs_be2));
CEbo = -De_s*exp_be12*(1.0-p_be1*p_be2*pow_BOs_be2);
ebond = -De_s*BO_s_i*exp_be12

3
src/USER-REAXC/reaxc_bonds.cpp
View File

@ -82,7 +82,8 @@ void Bonds( reax_system *system, control_params *control,
bo_ij = &( bonds->select.bond_list[pj].bo_data );
/* calculate the constants */
pow_BOs_be2 = pow( bo_ij->BO_s, twbp->p_be2 );
if (bo_ij->BO_s == 0.0) pow_BOs_be2 = 0.0;
else pow_BOs_be2 = pow( bo_ij->BO_s, twbp->p_be2 );
exp_be12 = exp( twbp->p_be1 * ( 1.0 - pow_BOs_be2 ) );
CEbo = -twbp->De_s * exp_be12 *
( 1.0 - twbp->p_be1 * twbp->p_be2 * pow_BOs_be2 );