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Before running Quantum-ESPRESSO job, please load the module environment appropriate first after login to the system via:

 module load qespressoquantum-espresso

Serial and parallel execution of Quantum-ESPRESSO

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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
(SLURM)

SuperMUC
(LoadLeveler)
-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
source /etc/profile.d/modules.sh
module load slurm_setup

cd mydire
 
<link to your input>
module load  
qespresso srun
quantum-espresso 
mpiexec -n 8 pw.x / or bands.x  my-job.
inpor
inpor
srun
_ps
 -n 8 -i my-job.inp pw.x
#!/bin/bash
#@ wall_clock_limit = 48:00:00 #@ job_type = parallel #@ class = micro #@ node = 10 #@ tasks_per_node = 16 # (on the fat node system, you can use tasks_per_node = up to 40) #@ network.MPI = sn_all,not_shared,us #@ energy_policy_tag = my_energy_tag #@ minimize_time_to_solution = yes #@ initialdir = $(home)/mydir #@ output = job$(jobid).out #@ error = job$(jobid).err #@ notification=always #@ notify_user=your-email@xyz.de #@ queue . /etc/profile cd $HOME/mydire
 
# 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
qespresso/6.1
quantum-espresso  

mpiexec -n
160
8 pw.x / or bands.x my-job.inp
or srun -n 8 -i my-job.inp pw.x


Dokumentation

  • After execution of module load qespresso, the environment variable documentation points to a directory containing the Quantum-ESPRESSO documentation as it comes with the source code:

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