Quantum ESPRESSO - Revision history

Dmitri: /* General */

2024-05-14T16:43:19Z

General

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	* CC Docs page: https://docs.computecanada.ca/wiki/Quantum_ESPRESSO		* CC Docs page: https://docs.computecanada.ca/wiki/Quantum_ESPRESSO

			* Ready-to-use pseudopotentials from the PSlibrary: https://pseudopotentials.quantum-espresso.org/legacy_tables

2024-04-24T20:49:41Z

Job script

← Older revision		Revision as of 20:49, 24 April 2024
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	the <code>ESPRESSO_PSEUDO</code> environmental variable.		the <code>ESPRESSO_PSEUDO</code> environmental variable.
	In this example, the job script creates a symbolic link to that directory, so that in the input file it can		In this example, the job script creates a symbolic link to that directory, so that in the input file it can
	simply be used as '''pseudo'''.		simply be used as '''pseudo''' (see the <code>pw-scf.in</code> input file).

	=== Running the test ===		=== Running the test ===

2024-04-24T20:47:54Z

Job script

← Older revision		Revision as of 20:47, 24 April 2024
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	# Create a symbolic link to the pseudopotentials		# Create a symbolic link to the pseudopotentials
	ln -s $ESPRESSO_PSEUDO .		ln -s $ESPRESSO_PSEUDO pseudo

	mpiexec pw.x -npool $SLURM_NTASKS < scf.in		mpiexec pw.x -npool $SLURM_NTASKS < scf.in
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	This job script requests '''1 hour''' or run time on a compute node in one of the default partitions.		This job script requests '''1 hour''' or run time on a compute node in one of the default partitions.
	It also requests '''4 MPI processes''' and '''16 Gb''' of RAM.		It also requests '''4 MPI processes''' and '''16 Gb''' of RAM.

			When the QE module is loaded, the path to the directory with some pre-installed pseudo-potentials is stored in
			the <code>ESPRESSO_PSEUDO</code> environmental variable.
			In this example, the job script creates a symbolic link to that directory, so that in the input file it can
			simply be used as '''pseudo'''.

	=== Running the test ===		=== Running the test ===

2024-04-24T20:38:54Z

QE modules

← Older revision		Revision as of 20:38, 24 April 2024
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	* '''espresso/6.3-gnu, QE v6.3 is an older version of QE and is provided for compatibility purpose.		* '''espresso/6.3-gnu''', QE v6.3 is an older version of QE and is provided for compatibility purpose.

	== Test case ==		== Test case ==

2024-04-24T20:38:46Z

QE modules

← Older revision		Revision as of 20:38, 24 April 2024
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	The versions:		The versions:

	* ~~<code>~~espresso/7.2~~</code>~~ was released on 31 March 2023.		* '''espresso/7.2''', QE v7.2 was released on 31 March 2023.
	: Built with GCC and gfortran 8.5.0		: Built with GCC and '''gfortran''' 8.5.0
	: OpenMPI 4.1.1		: '''OpenMPI''' 4.1.1
	: ~~<code>~~LibXC v6.2.2~~</code>~~		: '''LibXC''' v6.2.2
	: ~~<code>~~OpenBLAS v0.3.23~~</code>~~		: '''OpenBLAS''' v0.3.23
	: '''No GPU''' support.		: '''No GPU''' support.
	: '''No HDF5''' support.		: '''No HDF5''' support.


	* ~~<code>~~espresso/6.3-gnu~~</code>~~ is an older version of QE and is provided for compatibility purpose.		* '''espresso/6.3-gnu, QE v6.3 is an older version of QE and is provided for compatibility purpose.


	== Test case ==		== Test case ==

2024-04-24T20:37:09Z

QE on ARC

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	= QE on ARC =		= QE on ARC =

			== QE modules ==

	To see available versions of QE on ARC, use the module command:		To see available versions of QE on ARC, use the module command:

2024-04-24T20:36:41Z

Running the test

← Older revision		Revision as of 20:36, 24 April 2024
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	Now you can submit the job to the SLURM scheduler and check the job:		Now you can submit the job to the SLURM scheduler and check the job:
	<~~pre~~>		<source lang=bash>
	$ sbatch pw-scf.slurm		$ sbatch pw-scf.slurm
	Submitted batch job 29235262		Submitted batch job 29235262
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	JOBID USER STATE PARTITION TIME_LIMIT TIME NODES TASKS CPUS MIN_MEMORY TRES_PER_NREASON NODELIST		JOBID USER STATE PARTITION TIME_LIMIT TIME NODES TASKS CPUS MIN_MEMORY TRES_PER_NREASON NODELIST
	29235262 username PENDING ....		29235262 username PENDING ....
	</~~pre~~>		</source>
	The computation is very short, about 2 seconds. You will not be able to see it in the queue if it starts quickly.		The computation is very short, about 2 seconds. You will not be able to see it in the queue if it starts quickly.
	If the cluster is busy, it may take some time until the job runs, until then the job will be in the '''PENDING''' state.		If the cluster is busy, it may take some time until the job runs, until then the job will be in the '''PENDING''' state.

2024-04-24T20:35:44Z

QE on ARC

2024-04-23T23:59:51Z

QE on ARC

← Older revision		Revision as of 23:59, 23 April 2024
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	* <code>espresso/7.2</code> was released on 31 March 2023.		* <code>espresso/7.2</code> was released on 31 March 2023.
			: Built with GCC and gfortran 8.5.0
			: OpenMPI 4.1.1
	: <code>LibXC v6.2.2</code>		: <code>LibXC v6.2.2</code>
	: <code>OpenBLAS v0.3.23</code>		: <code>OpenBLAS v0.3.23</code>

2024-04-23T23:58:40Z

QE on ARC

← Older revision		Revision as of 23:58, 23 April 2024
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	espresso/6.3-gnu espresso/7.2		espresso/6.3-gnu espresso/7.2
	</pre>		</pre>
	~~At the moment of writing there are two modules that provide the same version of ORCA, v5.0.3.~~ The ~~modules are based on the binary distributions provided by the developers, for shared and static builds of of the executable files.~~
			The versions:

	* <code>espresso/7.2</code> was released on 31 March 2023.		* <code>espresso/7.2</code> was released on 31 March 2023.