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« Last post by hagelberg on June 2, 2023, 23:34 »
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.