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QuantumEspresso

Quantum Espresso​

This article mainly introduces how to run Quantum Espresso jobs on the Bohrium platform.

Introduction​

Quantum Espresso is a first-principles DFT software that uses a plane wave basis set. For more information, please visit the official website: https://www.quantum-espresso.org/

How to run Quantum Espresso jobs on Bohrium​

This example job takes about 40 seconds to run.

Step 1: Prepare input data​

First, you need to enable the management node, and in this case, select the ubuntu:20.04-py37 image. After connecting to the management node through Web Shell, you can prepare the input files.

For example, using silicon as an example, the input files of Quantum Espresso have been stored in the Bohrium_Quantum-Espresso_example folder. After entering the data disk with the cd /personal command, execute the following commands in order to download and unzip the input files:

wget ​https://bohrium-example.oss-cn-zhangjiakou.aliyuncs.com/Bohrium_Quantum-Espresso_example.zip
unzip Bohrium_Quantum-Espresso_example.zip
cd Bohrium_Quantum-Espresso_example

Step 2: Prepare configuration file​

The folder already contains the configuration file job.json. In Files Management page , you can double-click the job.json file in the left file tree to edit and save it online, or you can edit it in the command line window:

vi job.json

Enter i to enter edit mode, and after completing the changes, press esc to exit edit mode and enter : to enter the last line command mode. Then enter wq to save and exit. The content of the configuration file is as follows:

Note: The 0000 after "project_id": needs to be replaced with your own project ID, which can be viewed on the "Project Management" page.

{
   "job_name": "qe-job",
   "command": "OMP_NUM_THREADS=1 mpirun -n 16 pw.x -i dft1.in > log",
   "log_file": "log",
   "backward_files": [],
   "project_id": 0000,
   "image_address": "registry.dp.tech/dptech/quantum-espresso:7.1",
   "machine_type": "c16_m32_cpu",
   "job_type": "container",
   "platform": "ali"
}

Step 3: Submit the job​

Submit the job using Bohrium CLI :

bohr job submit -i job.json -p ./

Where:

  • -i specifies the configuration file of the job, which is job.json in this case
  • -p specifies the directory where the input files are located, Bohrium will package and upload the specified directory, unzip it on the computing node, and switch the working directory to that directory. In this case, it is ./

If you see the following output in the command line, it means the submission is successful. You can also see the JOB ID of the job, which can be used to track the progress of the job later.

Submit job succeed. 
JobId:  <JOB ID>
JobGroupId:  <JOB GROUP ID>

View jobs​

You can learn how to view job status on the Bohrium platform in the Monitoring Jobs document.

Download results​

You can learn how to download job results on the Bohrium platform in the Results Download document.