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pw.x -np 1 / or bands.x  inputfilename

Running parallel Q-ESPRESSO with script job on Linux-Cluster and SuperMUC-NG

Linux-Cluster
SuperMUC-NG
#!/bin/bash
#SBATCH -o /home/cluster/group/user/job_name.%j.out
#SBATCH -D /home/cluster/group/user/job_name.%j.out
#SBATCH -J <job_name>
#SBATCH --get-user-env
#SBATCH --clusters=mpp1
#SBATCH --ntasks=32
#SBATCH --mail-type=end
#SBATCH --mail-user=<email_address>@<domain>
#SBATCH --export=NONE

#SBATCH --time=24:00:00 module load slurm_setup cd mydire <link to your input> module load quantum-espresso mpiexec -n 8 pw.x / or bands.x my-job.inpor srun -n 8 -i my-job.inp pw.x
#!/bin/bash 
# Job Name and Files (also --job-name)
#SBATCH -J jobname
#Output and error (also --output, --error):
#SBATCH -o ./%x.%j.out
#SBATCH -e ./%x.%j.err
#Initial working directory (also --chdir):
#SBATCH -D ./
#Notification and type
#SBATCH --mail-type=END
#SBATCH --mail-user=insert_your_email_here
# Wall clock limit:
#SBATCH --time=24:00:00
#SBATCH --no-requeue
#Setup of execution environment
#SBATCH --export=NONE
#SBATCH --get-user-env
#SBATCH --account=insert your_projectID_here
#SBATCH --partition=insert test, micro, general, large or fat

module load slurm_setup
cd mydire <link to your input>
module load quantum-espresso

mpiexec -n 8 pw.x / or bands.x my-job.inpor srun -n 8 -i my-job.inp pw.x


Dokumentation

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  • ls -C   $QESPRESSO_DOC
    ls -C  $QESPRESSO_BASE
    
  • Other format of the documentation and more information may be found on the Quantum-ESPRESSO-webpage

Examples

After loading the environment appropriate module, the Quantum-ESPRESSO examples:

ls -C $QESPRESSO_EXAMPLES

Support

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