Basic Usage: CPU Based Resources With Slurm - Revision history

Atambo at 19:43, 12 May 2025

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 ==== Create a submission script For Quantum Espresso ====
 You require a submission script, which is a plain text file with all the instructions for the command you intend to run.
-Retreive the example files in your scratch directory from this [https://github.com/Materials-Modelling-Group/training-examples | github repository ]
+Retrieve the example files in your scratch directory from this [https://github.com/Materials-Modelling-Group/training-examples github repository ]
 <code bash>
    cd ~/localscratch/

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 ==== Create a submission script For Quantum Espresso ====
 You require a submission script, which is a plain text file with all the instructions for the command you intend to run.
-Retreive the example files in your scratch directory from this [ https://github.com/Materials-Modelling-Group/training-examples | github repository ]
+Retreive the example files in your scratch directory from this [https://github.com/Materials-Modelling-Group/training-examples | github repository ]
 <code bash>
    cd ~/localscratch/

@@ Line 65: / Line 65: @@
 </code>
 This will run the named program on four 4 cores, note that the parallelism is built into the program, if the program itself is not parallelised, running on multiple cores will not provide any benefit.
 == [https://asciinema.org/a/uN4JgasyfUJlKlkgiBSUBtkmN  Watch Demo] ==
 Next:

@@ Line 66: / Line 66: @@
 This will run the named program on four 4 cores, note that the parallelism is built into the program, if the program itself is not parallelised, running on multiple cores will not provide any benefit.
-== [ https://asciinema.org/a/uN4JgasyfUJlKlkgiBSUBtkmN | Watch Demo] ==
+== [https://asciinema.org/a/uN4JgasyfUJlKlkgiBSUBtkmN  Watch Demo] ==
 Next:

@@ Line 66: / Line 66: @@
 This will run the named program on four 4 cores, note that the parallelism is built into the program, if the program itself is not parallelised, running on multiple cores will not provide any benefit.
-=== [ https://asciinema.org/a/uN4JgasyfUJlKlkgiBSUBtkmN | Watch Demo]
+== [ https://asciinema.org/a/uN4JgasyfUJlKlkgiBSUBtkmN | Watch Demo] ==
 Next:

@@ Line 44: / Line 44: @@
   #SBATCH -o job.%j.out         # Name of stdout output file (%j expands to jobId)
   #SBATCH -e %j.err             # Name of std err
-  #SBATCH --partition=cpu_only    # Queue
+  #SBATCH --partition=normal    # Queue
   #SBATCH --nodes=1             # Total number of nodes requested
   #SBATCH --cpus-per-task=1     #

@@ Line 39: / Line 39: @@
 and in this directory we will place the following text content in a file:
 <code bash>
-  #!/bin/bash
+ #!/bin/bash
-  #SBATCH -J testjob               # Job name
+ #SBATCH -J testjob               # Job name
-  #SBATCH -o job.%j.out         # Name of stdout output file (%j expands to jobId)
+ #SBATCH -o job.%j.out         # Name of stdout output file (%j expands to jobId)
-  #SBATCH -e %j.err             # Name of std err
+ #SBATCH -e %j.err             # Name of std err
-  #SBATCH --partition=cpu_only    # Queue
+ #SBATCH --partition=cpu_only    # Queue
-  #SBATCH --nodes=1             # Total number of nodes requested
+ #SBATCH --nodes=1             # Total number of nodes requested
-  #SBATCH --cpus-per-task=1     #
+ #SBATCH --cpus-per-task=1     #
-  #SBATCH --time=00:03:00        # Run time (hh:mm:ss) - 1.5 hours
+ #SBATCH --time=00:03:00        # Run time (hh:mm:ss) - 1.5 hours
-  # Launch MPI-based executable
+ # Launch MPI-based executable
-  module load applications/qespresso/7.3.1
+ module load applications/qespresso/7.3.1
-  cd $HOME/localscratch/training-examples
+ cd $HOME/localscratch/training-examples
-  mpirun -np 4  pw.x <al.scf.david.in > output.out
+ mpirun -np 4  pw.x <al.scf.david.in > output.out
 </code>
 Put this in a file called *test.slurm*

@@ Line 26: / Line 26: @@
 </code>
-[[File:Quantum_ESPRESSO_logo.jpg|150px]]
+[[File:Quantum_ESPRESSO_logo.jpg|250px]]
 == Submitting Your first Job ==