diff --git a/src/BOSampleStepper.C b/src/BOSampleStepper.C index 559541a..8f2c0c9 100644 --- a/src/BOSampleStepper.C +++ b/src/BOSampleStepper.C @@ -506,6 +506,7 @@ void BOSampleStepper::step(int niter) { if ( s_.constraints.size() > 0 ) { + s_.constraints.update_constraints(dt); s_.constraints.compute_forces(ionic_stepper->r0(), fion); if ( onpe0 ) { @@ -1241,9 +1242,6 @@ void BOSampleStepper::step(int niter) } } - if ( atoms_move ) - s_.constraints.update_constraints(dt); - // if using force_tol or stress_tol, check if maxforce and maxstress // within tolerance if ( force_tol > 0.0 )