QuantumATK > Installation and License Questions

Installing QuantumATK-U-2022.12-Linux64.bin

(1/2) > >>

hagelberg:
I'm reaching out with a question related to QuantumATK-U-2022.12-Linux64.bin.  I installed this version on the CADES-Machines at Oak Ridge National Laboratories (ORNL), but I fail when trying to run batch jobs with it.

At the same time, I am successful running the earlier version, QuantumATK-T-2022.03-Linux64.bin, on CADES. Here is an example for a working  QuantumATK-T-2022.03-Linux64.bin submission script:

#!/bin/bash
#SBATCH --nodes 3
#SBATCH --ntasks-per-node 16
#SBATCH --cpus-per-task 1
#SBATCH --exclusive
#SBATCH --mem=50g
#SBATCH -p batch
#SBATCH -A cnms
#SBATCH -t 48:00:00

module load PE-intel
export SNPSLMD_LICENSE_FILE="27020@151.141.244.36"

/home/fhagelberg/QuantumATK/QuantumATK-T-2022.03/libexec/mpiexec.hydra -n 3 /home/fhagelberg/QuantumATK/QuantumATK-T-2022.03//bin/atkpython bias_run_AFM_0.4_gate_polarized-b.py > bias_run_AFM_0.4_gate_polarized-b.log
#END


Here is a submission script I used to test QuantumATK-U-2022.12-Linux64.bin:

#!/bin/bash
#SBATCH --nodes 1
#SBATCH --ntasks-per-node 2
#SBATCH --cpus-per-task 1
#SBATCH --exclusive
#SBATCH --mem=50g
#SBATCH -p batch
#SBATCH -A cnms
#SBATCH -t 4:00:00

module load PE-intel
export SNPSLMD_LICENSE_FILE="27020@151.141.244.36"

/home/fhagelberg/QuantumATK-U/QuantumATK-U-2022.12/mpi/bin/mpiexec.hydra -n 1 /home/fhagelberg/QuantumATK-U/QuantumATK-U-2022.12/atkpython/bin/atkpython MoSe2_H_AFM.py > MoSe2_H_AFM-b.log
#END

This script fails, with the following error message:

/home/fhagelberg/QuantumATK-U/QuantumATK-U-2022.12/atkpython/bin/atkpython: line 2: /slowfs/qatkdev2/bamboo/de02vlbamboo20/bamboo-agent-home/xml-data/build-dir/quantumsource/application/build/atkpython/bin/python: No such file or directory

I also want to mention that, installing  QuantumATK-U-2022.12-Linux64.bin on CADES, I received a success message, but also a note that said "Cannot install wrappers".

Would you have some advice on what to change in my QuantumATK-U-2022.12-Linux64.bin script?

I add that the technical staff of CADES could not help me with this. I sent this question two times to Synopsys Support  - for which I qualify - but did not receive any answer -  I'm hoping for better luck with the QuantumATK forum.

Anders Blom:
I will ensure someone with deeper knowledge on Linux takes a look. The warning/error you got seems to indicate it was unable to generate softlinks and/or wrapper scripts, which is actually what "atkpython/bin/atkpython" is. Maybe you will need to set those up by hand.

filipr:
Hmm yes, the installer failed to install the launcher scripts.

Can you try to install it again (just remove/uninstall the current installation first), but when you do:


* Run installer with debug output, i.e.: ./QuantumATK-U-2022.12-Linux64.bin --debuglevel 4
* Specify installation directory as absolute path
If it fails again, there should be a log file installbuilder_installer_*.log (with * the highest number) from the installer in your /tmp directory - please send us that file, so that we can see what went wrong and why.

Also, since you have to install it again, I recommend getting the new service pack version. The installation process hasn't changed, though.

Ulrik G. Vej-Hansen:
Hi Frank, your previous inquiries had not reached our dashboard, but I could find them in the system when I knew what I was looking for. I'm sorry about that. We'll investigate why they got lost in transit.

hagelberg:
It seems that the installbuilder file was not attached to my previous post. According to the response, there was a size problem. This is strange since the file was within the specified size limits (and had one of the allowed extensions (log)). Anyway, I try again - this time, I submit the file in three portions.

Navigation

[0] Message Index

[#] Next page