Elk FP-LAPW Access on Kogence

 

On Kogence, Elk FP-LAPW is pre-configured and pre-optimized and is available to be run on a single cloud machine of your choice or on an autoscaling cloud HPC cluster. On Kogence, Elk FP-LAPW runs in a docker container. Elk FP-LAPW is available under Free Individual Plans.

Versions Available on Kogence

Following versions are deployed, provisioned and performance optimized on Kogence.

1. Elk 5.2.14

Single Node Invocation Options

For using Elk FP-LAPW on Kogence, you would first create or copy an existing Elk FP-LAPW model. You can see list of ready to copy and execute Elk FP-LAPW model on Kogence here: Category:Elk FP-LAPW. Step by step instructions for creating and copying models is here How To Use Kogence.

Open your model, go to Settings -> Software. Click + button to add a software. Select Elk FP-LAPW from dropdown menu to select the Elk FP-LAPW software container. Then you specify the binary/solver that you want to invoke and specify the invocation options -- both on the empty textbox next to the dropdown menu. For example, you can type following in the empty textbox:

1. Using CAD GUI: Elk does not come with any GUI. The code requires a single user input file, elk.in which you can edit using Kogence built-in browser based code editor accessible by double clicking on elk.in under File tab of your Elk model. Elk outputs data in standard formats and can easily be plotted with several common charting and data analysis utilities such as VESTA , ParaView, Matlab or Octave, all of which are available on Kogence.
2. Using Solvers in Batch Mode
   1. elk elk.in: Executes model(s) in batch mode. Results are saved in various *.OUT files. When you execute elk through Kogence console (i.e. from settings->software) on a single node, then elk will use OpenMP parallelism automatically and you don't have to do anything. If you like you can also use MPI parallelism. For using MPI parallelism, please see sections below on Shell Terminal Access and Bash Script Executions.
   2. eos eos.in: Fits equations of state to energy-volume data.
   3. spacegroup spacegroup.in: Produces crystal geometries from spacegroup data.
3. Bash Script Executions: In the settings->software page, first select the container Elk FP-LAPW. Leave the textbox empty, i.e. don't supply any solver name or inputs/arguments to the solver. This will make the Elk docker containers available in your workflow to be invoked from your bash script. Then press the + button to add additional software. Choose CloudShell from the dropdown menu. In the empty textbox you can type BashShell followed up any command, for example you can type:
   1. BashShell mpirun -np #cpu elk elk.in : This will invoke elk on single node with MPI parallelism instead of OpenMP.
   2. BashShell YourScript.sh YourScriptArgs: Will run your custom shell script. Make sure you add/upload your bash script under the Files tab of your model before running the model. You can use/adapt the example single node shell script provided below. These scripts are already included in the public example models that you can copy and execute.
4. Shell Terminal Access: In the settings->software page, first select the container Elk FP-LAPW. Leave the textbox empty, i.e. don't supply any solver name or inputs/arguments to the solver. This will make the Elk docker containers available in your workflow to be invoked from shell terminal. Then press the + button to add additional software. Choose either xterm or gnome-terminal. When you run the model, you can go to Visualizer tab and you will see your shell terminal. Here you can also execute your own bash scripts. Make sure you add/upload your bash script under the Files tab of your model before running the model. You can use/adapt the example single node shell script provided below. These scripts are already included in the public example models that you can copy and execute.

 

https://kogence.com/app/docs/Elk_FP-LAPW