Unverified Commit 7c300eeb authored by Steve Plimpton's avatar Steve Plimpton Committed by GitHub
Browse files

Merge pull request #837 from akohlmey/reaxff-bugfix-from-scm 

reaxff corrected bond order bugfix
parents d9c62788 821b1864

src/KOKKOS/pair_reaxc_kokkos.cpp

+2 −2
Original line number Diff line number Diff line
@@ -2073,11 +2073,11 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBondOrder2, const int &ii) 
      d_C1dbo(i,j_index) = 1.0;

      d_C2dbo(i,j_index) = 0.0;

      d_C3dbo(i,j_index) = 0.0;

      d_C1dbopi(i,j_index) = d_BO_pi(i,j_index);

      d_C1dbopi(i,j_index) = 1.0;

      d_C2dbopi(i,j_index) = 0.0;

      d_C3dbopi(i,j_index) = 0.0;

      d_C4dbopi(i,j_index) = 0.0;

      d_C1dbopi2(i,j_index) = d_BO_pi(i,j_index);

      d_C1dbopi2(i,j_index) = 1.0;

      d_C2dbopi2(i,j_index) = 0.0;

      d_C3dbopi2(i,j_index) = 0.0;

      d_C4dbopi2(i,j_index) = 0.0;

src/USER-OMP/reaxc_bond_orders_omp.cpp

+2 −2
Original line number Diff line number Diff line
@@ -497,12 +497,12 @@ void BOOMP( reax_system *system, control_params *control, simulation_data *data, 
	    bo_ij->C2dbo = 0.000000;

	    bo_ij->C3dbo = 0.000000;

	

	    bo_ij->C1dbopi = bo_ij->BO_pi;

	    bo_ij->C1dbopi = 1.000000;

	    bo_ij->C2dbopi = 0.000000;

	    bo_ij->C3dbopi = 0.000000;

	    bo_ij->C4dbopi = 0.000000;

	

	    bo_ij->C1dbopi2 = bo_ij->BO_pi2;

	    bo_ij->C1dbopi2 = 1.000000;

	    bo_ij->C2dbopi2 = 0.000000;

	    bo_ij->C3dbopi2 = 0.000000;

	    bo_ij->C4dbopi2 = 0.000000;

src/USER-REAXC/reaxc_bond_orders.cpp

+2 −2
Original line number Diff line number Diff line
@@ -418,12 +418,12 @@ void BO( reax_system *system, control_params *control, simulation_data *data, 
          bo_ij->C2dbo = 0.000000;

          bo_ij->C3dbo = 0.000000;



          bo_ij->C1dbopi = bo_ij->BO_pi;

          bo_ij->C1dbopi = 1.000000;

          bo_ij->C2dbopi = 0.000000;

          bo_ij->C3dbopi = 0.000000;

          bo_ij->C4dbopi = 0.000000;



          bo_ij->C1dbopi2 = bo_ij->BO_pi2;

          bo_ij->C1dbopi2 = 1.000000;

          bo_ij->C2dbopi2 = 0.000000;

          bo_ij->C3dbopi2 = 0.000000;

          bo_ij->C4dbopi2 = 0.000000;

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