Basic Usage: GPU Based Resources With Slurm - Revision history

Atambo at 08:01, 6 March 2026

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Atambo at 19:31, 8 May 2025

2025-05-08T19:31:01Z

Atambo at 14:48, 8 May 2025

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Atambo at 14:48, 8 May 2025

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Atambo at 14:47, 8 May 2025

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Atambo at 14:22, 8 May 2025

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Atambo at 11:30, 8 May 2025

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Atambo at 11:30, 8 May 2025

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Atambo at 10:25, 8 May 2025

2025-05-08T10:25:57Z

Atambo at 06:52, 3 May 2025

2025-05-03T06:52:02Z

@@ Line 52: / Line 52: @@
   #SBATCH --cpus-per-task=1     #
   #SBATCH --time=00:03:00        # Run time (hh:mm:ss) - 1.5 hours
+ #SBATCH --gres=gpu:1
   # Launch MPI-based executable
   module load applications/gpu/qespresso/7.3.1

@@ Line 57: / Line 57: @@
   cd $HOME/localscratch/training-examples
-  mpirun -np 4  pw.x <al.scf.david.in > output.out
+  mpirun -np 1  pw.x <al.scf.david.in > output.out
 </code>
-Put this in a file called *test.slurm*
+Put this in a file called '''test.slurm'''
 ==== Submitting the Job to the Queue ====

@@ Line 71: / Line 71: @@
 This will run the named program on a single GPU,  note that the GPU acceleration is built into the program, if the program itself does not support GPU acceleration, attempting to run on the GPU will fail.
-==[ https://asciinema.org/a/i0VEeL4p6CdpJA9iUFMNTvPQT Watch Demo ] ==
+== [https://asciinema.org/a/i0VEeL4p6CdpJA9iUFMNTvPQT Watch Demo ] ==
 Next:

@@ Line 70: / Line 70: @@
 </code>
 This will run the named program on a single GPU,  note that the GPU acceleration is built into the program, if the program itself does not support GPU acceleration, attempting to run on the GPU will fail.
 Next:

@@ Line 42: / Line 42: @@
 and in this directory we will place the following text content in a file:
 <code bash>
-  #!/bin/bash
+ #!/bin/bash
-  #SBATCH -J  gputest               # Job name
+ #SBATCH -J  gputest               # 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=gpu1    # Queue
+ #SBATCH --partition=gpu1    # Queue
-  #SBATCH --nodes=1             # Total number of nodes requested
+ #SBATCH --nodes=1             # Total number of nodes requested
-  #SBATCH --gres=gpu:1             # Total number of gpus requested
+ #SBATCH --gres=gpu:1             # Total number of gpus 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/gpu/qespresso/7.3.1
+ module load applications/gpu/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 33: / Line 33: @@
 ==== 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.
-Create a working directory in your scratch directory:
+Retreive the example files in your scratch directory from this [ https://github.com/Materials-Modelling-Group/training-examples | github repository ]
 <code bash>
    cd ~/localscratch/
-   mkdir test
+   git clone https://github.com/Materials-Modelling-Group/training-examples.git
 </code>
 and in this directory we will place the following text content in a file:
 <code bash>
@@ Line 52: / Line 54: @@
    # Launch MPI-based executable
-   module load applications/qespresso/7.3.1
+   module load applications/gpu/qespresso/7.3.1
-   cd $HOME/localscratch/test
+   cd $HOME/localscratch/training-examples
-   mpirun -np 1  pw.x <input.in > output.out
+   mpirun -np 4  pw.x <al.scf.david.in > output.out
 </code>
 Put this in a file called *test.slurm*

@@ Line 30: / Line 30: @@
 == Submitting Your first GPU Job ==
-[[File:Quantum_ESPRESSO_logo.jpg|150px]]
+[[File:Quantum_ESPRESSO_logo.jpg|250px]]
 ==== 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.

← Older revision		Revision as of 10:25, 8 May 2025
Line 1:		Line 1:
		+	[[File:Slurm_logo.svg.png\|150px]]
		+
	== Introduction ==		== Introduction ==