Commit eecd2fba authored by Stan Moore's avatar Stan Moore
Browse files

Remove hardcoded value in fix_qeq_reax

parent 2b0bfcb1

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+1 −1
Original line number Diff line number Diff line
@@ -1088,7 +1088,7 @@ void FixQEqReaxKokkos<DeviceType>::calculate_q_item(int ii) const 
  if (mask[i] & groupbit) {

    q(i) = d_s[i] - delta * d_t[i];



    for (int k = 4; k > 0; --k) {

    for (int k = nprev-1; k > 0; --k) {

      d_s_hist(i,k) = d_s_hist(i,k-1);

      d_t_hist(i,k) = d_t_hist(i,k-1);

    }

src/USER-OMP/fix_qeq_reax_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -703,7 +703,7 @@ void FixQEqReaxOMP::calculate_Q() 
      q[i] = s[i] - u * t[i];



      // backup s & t

      for (int k = 4; k > 0; --k) {

      for (int k = nprev-1; k > 0; --k) {

        s_hist[i][k] = s_hist[i][k-1];

        t_hist[i][k] = t_hist[i][k-1];

      }

src/USER-REAXC/fix_qeq_reax.cpp

+1 −1
Original line number Diff line number Diff line
@@ -817,7 +817,7 @@ void FixQEqReax::calculate_Q() 
      q[i] = s[i] - u * t[i];



      /* backup s & t */

      for (k = 4; k > 0; --k) {

      for (k = nprev-1; k > 0; --k) {

        s_hist[i][k] = s_hist[i][k-1];

        t_hist[i][k] = t_hist[i][k-1];

      }

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