stop MD if SCF does not converge

cp2k · Dec 5, 2018 · adb7c67 · adb7c67
1 parent 5e4b991
commit adb7c67
Showing 1 changed file with 8 additions and 1 deletion.
diff --git a/src/motion/md_run.F b/src/motion/md_run.F
@@ -459,7 +459,13 @@ SUBROUTINE qs_mol_dyn_low(md_env, md_section, motion_section, force_env, globenv
          END IF
          IF (ehrenfest_md) force_env%qs_env%rtp%istep = istep
 
-         CALL cp_iterate(logger%iter_info, last=(istep == simpar%nsteps), iter_nr=itimes)
+!         CALL cp_iterate(logger%iter_info, last=(istep == simpar%nsteps), iter_nr=itimes)
+         IF(.NOT. logger%iter_info%last_iter(logger%iter_info%n_rlevel)) THEN
+            CALL cp_iterate(logger%iter_info, last=(istep == simpar%nsteps), iter_nr=itimes)
+         ELSE
+            CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=itimes)
+         END IF
+
          ! Open possible Shake output units
          simpar%info_constraint = cp_print_key_unit_nr(logger, constraint_section, "CONSTRAINT_INFO", &
                                                        extension=".shakeLog", log_filename=.FALSE.)
@@ -495,6 +501,7 @@ SUBROUTINE qs_mol_dyn_low(md_env, md_section, motion_section, force_env, globenv
          CALL external_control(should_stop, "MD", globenv=globenv)
 
          !check if upper bound of total steps has been reached
+         IF(.NOT. (istep == simpar%nsteps) .AND. logger%iter_info%last_iter(logger%iter_info%n_rlevel))  should_stop = .TRUE.
          IF (itimes >= simpar%max_steps) should_stop = .TRUE.
 
          ! call external hook e.g. from global optimization