Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
For more details see Quantum Espresso.
Detailed Instructions for Using Quantum_Espresso on Kogence
In order to use Quantum_Espresso on Kogence free supercomputing platform, you can either fork and modify an existing Quantum_Espresso public project or alternatively you can also start from scratch and create a new Quantum_Espresso project. See detailed instructions below.
Fork and Modify an Existing Quantum_Espresso Project
Step 1:
Kogence hosts 30+ public Quantum_Espresso projects. See the list at the bottom of this page or click here. Click on any of the projects you like to open the associated "project dashboard". Here you can see the detailed description of the model. This is also a WYSIWYG editable page. Feel free to edit the description as you like by clicking at several "edit" links next to each section title on the page.
Step 2:
On the top you will see a toolbar that provides all the functionality to fork, modify and execute the project on supercomputing cloud with your choices of hardware and software resources. You will also be able to control privacy and collaboration settings. If you click on the "Files" tab seen on the top-left corner of the top toolbar, you will be taken to "project code listing" page like the one shown below in the snapshot.
Step 3:
If you click on the "copy" button in the toolbar, as shown in the snapshot below, you would be able to fork the project to make a personal copy for yourself.
Step 4:
If you click on any text formatted file in the list of files (such as elk.in, *.m etc), that file will open on a syntax highlighted code editor, as shown below in the snapshot, in your browser window itself.
You can modify the code as you want and then save the changes in your personal copy of the project. This approach can be used to modify projects that are based on software that have a text based input file (such as Elk, Octave, Matlab, MEEP, MPB, REMS, S4, MESH etc.) to define and execute problems.
Kogence also natively supports software that are based on a Graphical User Interface (GUI) such as jupyterNotebook, Comsol, Lumerical, ParaView, VESTA, Ansys, Abaqus etc. If your project is based on a GUI based software then you will edit and modify your project after starting the "Kogence Interactive Remote Display" in Step 9 below.
If you click on the folder icon on the top far-left corner, as shown in the snapshot below, you will browse back to the page that shows the list of all files in the project.
Step 5:
If you click on the "collaborate" button on the toolbar, as shown in the snapshot below, you will be able to choose privacy settings, add collaborators and assign rights/permissions to them. You can choose to make some collaborators "admin" for this project. Those collaborators will now be able to add/delete collaborators and assign them permissions. They would also be able to further fork the project and potentially change the privacy settings to make it a public project. To prevent these actions you should make the collaborators "user" and not "admin".
Step 6:
If you click on the "settings" button on the toolbar, as shown in the snapshot below, you will be able to choose the type of cloud hardware/machine on which you want to execute your project. You will see two sub-tabs -- one for machine selection and other for software selection. First click on the machine sub-tab.
Step 7:
The second sub-tab allows you to select the set of software you want to execute on the cloud.
In the snapshot shown, we have elected to have an xterm available so we can do some miscellaneous post-processing. We put the & in the textbox to run the xterm in the background. Simultaneously, we have chosen to execute our Elk project. Once Elk project execution is done, we have chosen to start Octave software so we can postprocess and chart the simulation results.
For a JupyterNotebook project, for example, you would select "JupyterNotebook" from the dropdown menu and you will put the name of the notebook (*.ipynb) in the textbox.
Step 8:
Then press the last button (the "play" button) on the top right toolbar to execute the project on free cloud supercomputing platform.
Step 9:
Look at the messages in the log panel and the bottom of your browser window.
Once it says that visualizer is ready, you can then click on the "display" button on the top toolbar, as shown in the snapshot above, to connect to the "Kogence Interactive Remote Display" on the browser itself (see the snapshot below). This is Kogence proprietary real time interactive remote display and it is expected to give you same experience as if you were on your local desktop. You can then post-process /chart your data as you would like.
Step 10:
Any graphical outputs that you save in formats such as jpg, png, bmp etc. would be automatically pushed to the "project dashboard" page. Dashboard pages are WYSIWYG editable. You can modify the text, define the project/problem and rearrange the results as you like. Project dashboards have same permissions as those defined by you for the whole project. For example, a private project dashboard will only show up in the search queries of your collaborators only.
Create a New Quantum_Espresso Project from Scratch Step 1:
Log into Kogence. You will see a list of your own projects (empty list to begin with). You can click on the Model Library link on the top toolbar and you will see some Example Models to get you started. You can copy/fork one of the Example Models and follow the steps as described in the previous Section.
Alterntaively, you can also create a new model starting from scratch. Click on the "+" button on top left corner, as shown in the snapshot below, to create a new project.
Add a title, a brief description and choose if you want to make the project public or private.
Step 2:
You will now see a screen like one shown below.
Click on the "+" button on top left corner again to add or upload new file. If you upload a zip file, Kogence will automatically unzip it. You can now follow Step 4 onward as described in previous Section.