Hii all, I installed aiida in HPC cluster and than installed aiida-quantum espresso following aiida tutorials. I am facing some problem.
i have installed aiida-quantum espresso but while running command which pw.x, it shows no pw.x
secondly, i want to run script.py file using qsub but i am not able to understand how to do it
Kindly help me in this regard.
The aiida-quantumespresso does not actually install Quantum ESPRESSO, it only provides the plugin such that AiiDA can run QE. You will have to install Quantum ESPRESSO separately, although if you are on a HPC cluster, there is a chance that this is already installed by the administrators.
Furthermore, I don’t know what your script.py contains but if it is trying to call pw.x manually, that is not how you would use AiiDA. Please have a look at the online tutorial of the aiida-quantumespresso documentation on how to use it.
Hii sir, thanks for the prompt reply.
yes quantum espresso is installed in cluster, do i have to give that pw.x path while configuring code?
i have attached the script file that i was trying to run. this script was available on the tutorial of aiida-quantumespresso. to run it there was command verdi run but to run any script we need to use qsub in hpc cluster, so how can i do that
run_pw_basic.txt (1.7 KB)
yes quantum espresso is installed in cluster, do i have to give that pw.x path while configuring code?
Yes, you need to first setup your computer and code. See the instructions here: Get started — aiida-quantumespresso documentation. Since you are running directly on your HPC cluster, it is essentially the “localhost”, so just use core.local as the transport plugin. Since you mention qsub your cluster probably uses PBSPro, so for the scheduler plugin you can choose core.pbspro.
Finally, you don’t submit the example script to the scheduler, you just run it straightaway. If your cluster does not allow doing that on the head node, you just have to allocate a compute node manually (SLURM has the salloc command for this, but I am not familiar with PBSPro), and then execute the script there.
Thank you sir. as i had already configured computer and code part using same process
Since you are running directly on your HPC cluster, it is essentially the “localhost”, so just use core.local as the transport plugin. Since you mention qsub your cluster probably uses PBSPro, so for the scheduler plugin you can choose core.pbspro.
can i change in the existing computer or code following commands
module load quantum-espresso
and where should i provide these?
module load quantum-espresso can be added to the prepend_text of the Code. You cannot modify the existing one, but you can easily create a new one by using verdi code duplicate. This will create a new code prompting you for all properties that are preset with the values from the old one. You can just accept all of them as they are and just change the prepend_text.