Dear Experts,
I got this error message during my electronic transport calculation.
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 1017659 RUNNING AT taurussmp8
= EXIT CODE: 11
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
The man signal states
SIGSEGV 11 Core Invalid memory reference
which means that the program tries to access memory which does not belong to my user space, I guess.
Please kindly file my input and output files.
The slurm setting is as follows
#!/bin/bash
#SBATCH -J "04.3821"
#SBATCH -A 'nano-10'
#SBATCH --time=48:58:00
#SBATCH --nodes=1
#SBATCH --ntasks=150
#SBATCH --cpus-per-task=1
#SBATCH --mem=20000000
#SBATCH --output=%x.log
#SBATCH --error=%x.err
#SBATCH --partition=julia
#SBATCH --mail-type=end
#SBATCH --mail-user=alireza.ghasemifard@tu-dresden.de
### prepare calculation
# set the name of your Python file
PYTHON_NAME="Device3821.py"
# specify licence file
export SNPSLMD_LICENSE_FILE="2722@141.30.9.17"
# create a temporary log file to view job in real time
export TEMP_LOG_PATH="temp.log"
### submit calculation
# set number of CPUs per process of QuantumATK to number of CPUs per task
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export MKL_NUM_THREADS=$SLURM_CPUS_PER_TASK
# run the calculation
/projects/m_chemie/Quantumatk/2021.06/libexec/mpiexec.hydra -n $SLURM_NTASKS /projects/m_chemie/Quantumatk/2021.06/bin/atkpython $PYTHON_NAME
