Commit 5c13b087 authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

Merge pull request #592 from akohlmey/reaxc-bugfix 

Bugfix for USER-REAXC and reaxc in KOKKOS and USER-OMP
parents e53583d9 ec23aef2

src/KOKKOS/pair_reaxc_kokkos.cpp

+2 −1
Original line number Diff line number Diff line
@@ -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

src/USER-OMP/reaxc_bonds_omp.cpp

+2 −1
Original line number Diff line number Diff line
@@ -119,7 +119,8 @@ void BondsOMP( 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 );

src/USER-REAXC/reaxc_bonds.cpp

+2 −1
Original line number Diff line number Diff line
@@ -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 );

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