diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index 3130280e30..41a75ba2c0 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -628,7 +628,6 @@ void MDIEngine::mdi_md() update->endstep = update->laststep = update->ntimestep + update->nsteps; lmp->init(); - update->integrate->setup(1); // engine is now at @INIT_MD node // any @ command from driver will start the simulation @@ -639,6 +638,8 @@ void MDIEngine::mdi_md() // run one step at a time forever // driver triggers exit with @ command other than @COORDS,@FORCES,@ENDSTEP + update->integrate->setup(1); + timer->init(); timer->barrier_start(); @@ -752,7 +753,6 @@ void MDIEngine::mdi_optg() update->max_eval = std::numeric_limits::max(); lmp->init(); - update->minimize->setup(); // engine is now at @INIT_OPTG node // any @ command from driver will start the minimization @@ -768,6 +768,8 @@ void MDIEngine::mdi_optg() // if driver triggers exit on step that is not multiple of thermo output // then energy/virial not computed, and minimize->setup(); + timer->init(); timer->barrier_start();