QM Monitor Panel

Monitor the convergence of QM geometry optimization jobs (Jaguar or Quantum Espresso) while they are running. For Quantum Espresso, geometry optimization includes optimization of atomic positions and the cell.

To open this panel, do one of the following:

  • Click the Tasks button and browse to Quantum Mechanics → QM Convergence Monitor
  • Click the Tasks button and browse to Jaguar → QM Convergence Monitor
  • Click the Tasks button and browse to Materials → Quantum Mechanics → Tools → QM Convergence Monitor
  • Click the Tasks button and browse to Materials → Quantum Mechanics → Molecular Quantum Mechanics → QM Convergence Monitor
  • Click the Tasks button and browse to Materials → Quantum Mechanics → Molecular Quantum Mechanics → More Molecular QM Tasks → QM Convergence Monitor
To open this panel from the entry group for the results of a geometry optimization job, and load the results, use the Workflow Action Menu .
  • Using
  • Features
  • Additional Resources

Using the QM Monitor Panel

The QM Monitor is primarily intended for jobs that submit QM geometry optimization subjobs, so that the progress of these subjobs can be monitored while they are running, and action taken if the geometry optimization does not appear to be converging. For example, if the energy is oscillating you might want to restart the job or subjob with a smaller trust radius, or if the job looks like it is converging but is running out of cycles, you might want to restart it with more cycles.

QM Monitor Panel Features

QM program options

Select the QM program whose jobs you want to monitor: Jaguar or Quantum Espresso.

Job directory text box

This text box displays the job directory for the jobs being monitored. Noneditable.

Select button

Select the job directory for the jobs you want to monitor. Opens the Pick Job Directory dialog box, where you can select the job from the job database to set the job directory, or manually set the job directory by browsing to the location.

The job can be any job that starts Jaguar or Quantum Espresso jobs or subjobs, such as band shape or optoelectronics jobs. Only active jobs can be monitored.

Refresh Job List button

Refresh the job list for the chosen job directory. As jobs may generate subjobs, the list of active jobs can change during the course of the main job.

Filter text box

Filter the job list to show only the jobs or subjobs whose names contain the text in the text box. This allows you to locate a particular subjob when there are many subjobs, for example.

Job list

List of jobs that were initiated from the chosen job directory. Select a job to display the convergence of the energy for that job in the plot to the right.

Plot toolbar

The toolbar has tools for manipulating the plot and for saving images. The buttons that are common to all plot toolbars are described in the Plot Toolbar topic.

Plot area

Plot of convergence-related quantities as a function of iteration number. Depending on the job type, the following quantities are shown.

For both Jaguar, and Quantum Espresso jobs, the relative energy is plotted on the right y-axis. The relative energy is evaluated as energy at the current iteration minus the lowest energy of all iterations. The convergence criteria are plotted as horizontal dashed lines, in corresponding colors. The legends are shown above the plot area.

For Jaguar jobs, the maximum and RMS gradient and displacement, and the change in energy are plotted. Quantities are given in atomic units: hartrees for energies, hartrees/bohr for gradients, and bohr for displacements (see Geometry Optimization and Transition-State Keywords in the Jaguar Input File).

For Quantum Espresso jobs, the energy, force, and SCF correction are plotted. If the geometry optimization includes the cell parameters, the pressure is plotted as well. Quantities are given in the following units: rydbergs for energies, rydbergs/bohr for the force, rydbergs/bohr3 for the pressure. The energy is shown as the difference in energy between the current step and the previous step. The force is given as the maximum atomic force in any Cartesian direction. The pressure is given as the largest component of the stress tensor. The SCF correction is the estimated error in the forces due to self-consistency.

You can click on a point to create a project entry from the structure at that iteration and load the structure into the Workspace. For Jaguar jobs, the structure information is in the .out file, so this feature is only available after the job finishes or if you choose the actual running job directory, in which Jaguar is writing this file.

Create All Entries button

Create entries for the structures at each iteration in the geometry optimization displayed in the plot, and import them into the project. The entries are sorted by iteration number. When this panel is opened outside Maestro, the button is labeled Save All Structures and saves the structures to jobname_all_iterations.maegz in the current directory.

Create Latest Entry button

Create an entry for the structure from the latest iteration of the selected job and import it into the project.

Refresh plot button

Refresh the plot from the latest data written. This allows new points to be added to the plot as the job progresses.

Status bar

Use the Reset button to reset the panel to its default settings and clear any data from the panel. If the panel has a Job toolbar, you can also reset the panel from the Settings button menu.

If you can submit a job from the panel, the status bar displays information about the current job settings and status for the panel. The settings include the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

The status bar also contains the Help button , which opens an option menu with choices to open the help topic for the panel (Documentation), launch Maestro Assistant, or if available, choose from an option menu of Tutorials. If the panel is used by one or more tutorials, hover over the Tutorials option to display a list of tutorials. Choosing a tutorial opens the tutorial topic.

Quick Reference Sheets

Related Topics