JUSTUS2/Software/Quantum ESPRESSO - Revision history

K Siegmund at 15:19, 29 February 2024

2024-02-29T15:19:36Z

← Older revision		Revision as of 17:19, 29 February 2024
Line 7:		Line 7:
	\| module load		\| module load
	\| chem/quantum_espresso/7.1		\| chem/quantum_espresso/7.1
	\|-
	\| Availability
	\| [https://wiki.bwhpc.de/e/JUSTUS2 BwForCluster JUSTUS2]
	\|-		\|-
	\| License		\| License
Line 36:		Line 33:
	QUANTUM ESPRESSO utilizes hybrid MPI/OpenMP parallelization. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes, --ntasks-per-node, and --cpus-per-task. It is recommended to conduct benchmarks before submitting a large number of productive jobs.		QUANTUM ESPRESSO utilizes hybrid MPI/OpenMP parallelization. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes, --ntasks-per-node, and --cpus-per-task. It is recommended to conduct benchmarks before submitting a large number of productive jobs.

	QUANTUM ESPRESSO implements several levels of MPI parallelization, distributing both calculations and data structures across processors. These processors are organized hierarchically into different groups identified by various MPI communicators (you might also refer to the ~~following~~ [https://www.quantum-espresso.org/Doc/user_guide/node20.html ~~link~~]:		QUANTUM ESPRESSO implements several levels of MPI parallelization, distributing both calculations and data structures across processors. These processors are organized hierarchically into different groups identified by various MPI communicators (you might also refer to the [https://www.quantum-espresso.org/Doc/user_guide/node20.html Quantum Espresso User Guide]:

	* world: The group of all processors (MPI_COMM_WORLD).		* world: The group of all processors (MPI_COMM_WORLD).
Line 47:		Line 44:

	It's important to note that not all parallelization levels are implemented in all parts of the code.		It's important to note that not all parallelization levels are implemented in all parts of the code.
	----
	[[Category:Chemistry software]][[Category:BwForCluster_Chemistry]][[Category:BwForCluster_JUSTUS_2]]

K Siegmund: K Siegmund moved page Quantum ESPRESSO to JUSTUS2/Software/Quantum ESPRESSO without leaving a redirect: sw cluster specific

2024-02-29T13:54:01Z

K Siegmund moved page Quantum ESPRESSO to JUSTUS2/Software/Quantum ESPRESSO without leaving a redirect: sw cluster specific

← Older revision	Revision as of 15:54, 29 February 2024
(No difference)

J Kucera at 12:57, 29 February 2024

2024-02-29T12:57:39Z

← Older revision		Revision as of 14:57, 29 February 2024
Line 28:		Line 28:

	'''Quantum ESPRESSO''' is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.		'''Quantum ESPRESSO''' is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

	= Availability =

	Quantum ESPRESSO is available on [https://wiki.bwhpc.de/e/JUSTUS2 JUSTUS 2].

	In order to check which versions of Quantum ESPRESSO are installed on the compute cluster, run the following command:
	<pre>
	$ module avail chem/quantum_espresso
	</pre>

	<pre>
	-----------------------------------------------------------/opt/bwhpc/common/modulefiles/Core ---------------------------------------------------------------
	chem/quantum_espresso/6.5 chem/quantum_espresso/6.7_openmp-5 chem/quantum_espresso/6.7 chem/quantum_espresso/7.0 (D) chem/quantum_espresso/7.1
	</pre>

	= License =		= License =

J Kucera at 12:57, 29 February 2024

2024-02-29T12:57:12Z

@@ Line 47: / Line 47: @@
 Quantum ESPRESSO is free, open-source software released under the GNU General Public License (GPL). Anyone interested in using the Quantum ESPRESSO program suite must read the conditions described in its [https://www.quantum-espresso.org/project/manifesto manifesto].
 QUANTUM ESPRESSO utilizes hybrid MPI/OpenMP parallelization. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes, --ntasks-per-node, and --cpus-per-task. It is recommended to conduct benchmarks before submitting a large number of productive jobs.
@@ Line 75: / Line 61: @@
 It's important to note that not all parallelization levels are implemented in all parts of the code.
 ----
 [[Category:Chemistry software]][[Category:BwForCluster_Chemistry]][[Category:BwForCluster_JUSTUS_2]]

J Kucera: /* Parallelization */

2024-02-29T09:33:32Z

Parallelization

← Older revision		Revision as of 11:33, 29 February 2024
Line 64:		Line 64:
	QUANTUM ESPRESSO utilizes hybrid MPI/OpenMP parallelization. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes, --ntasks-per-node, and --cpus-per-task. It is recommended to conduct benchmarks before submitting a large number of productive jobs.		QUANTUM ESPRESSO utilizes hybrid MPI/OpenMP parallelization. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes, --ntasks-per-node, and --cpus-per-task. It is recommended to conduct benchmarks before submitting a large number of productive jobs.

	QUANTUM ESPRESSO implements several levels of MPI parallelization, distributing both calculations and data structures across processors. These processors are organized hierarchically into different groups identified by various MPI communicators:		QUANTUM ESPRESSO implements several levels of MPI parallelization, distributing both calculations and data structures across processors. These processors are organized hierarchically into different groups identified by various MPI communicators (you might also refer to the following [https://www.quantum-espresso.org/Doc/user_guide/node20.html link]:

	* world: The group of all processors (MPI_COMM_WORLD).		* world: The group of all processors (MPI_COMM_WORLD).

J Kucera: /* Parallelization */

2024-02-29T09:31:50Z

Parallelization

← Older revision		Revision as of 11:31, 29 February 2024
Line 66:		Line 66:
	QUANTUM ESPRESSO implements several levels of MPI parallelization, distributing both calculations and data structures across processors. These processors are organized hierarchically into different groups identified by various MPI communicators:		QUANTUM ESPRESSO implements several levels of MPI parallelization, distributing both calculations and data structures across processors. These processors are organized hierarchically into different groups identified by various MPI communicators:

	* world: The group of all processors (MPI_COMM_WORLD).		* world: The group of all processors (MPI_COMM_WORLD).
	* images: Processors divided into different "images," each corresponding to a distinct self-consistent or linear-response calculation, loosely coupled to others.		* images: Processors divided into different "images," each corresponding to a distinct self-consistent or linear-response calculation, loosely coupled to others.
	* pools: Each image can be subdivided into "pools," each responsible for a group of k-points.		* pools: Each image can be subdivided into "pools," each responsible for a group of k-points.
	* bands: Each pool is further subdivided into "band groups," each handling a group of Kohn-Sham orbitals, especially useful for calculations with hybrid functionals.		* bands: Each pool is further subdivided into "band groups," each handling a group of Kohn-Sham orbitals, especially useful for calculations with hybrid functionals.
	* PW: Orbitals in the PW basis set, charges, and density are distributed across processors. Linear-algebra operations on PW grids are automatically parallelized. 3D FFTs transform electronic wave functions between reciprocal and real space, with planes of the 3D grid distributed in real space to processors.		* PW: Orbitals in the PW basis set, charges, and density are distributed across processors. Linear-algebra operations on PW grids are automatically parallelized. 3D FFTs transform electronic wave functions between reciprocal and real space, with planes of the 3D grid distributed in real space to processors.
	* tasks: FFTs on Kohn-Sham states are redistributed to "task" groups to allow efficient parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes.		* tasks: FFTs on Kohn-Sham states are redistributed to "task" groups to allow efficient parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes.
	* linear-algebra group: A further level of parallelization involves subspace diagonalization/iterative orthonormalization, organized into a square 2D grid of processors. This group performs parallel diagonalization using standard linear algebra operations. Preferred options include ELPA and ScaLAPACK, with alternative built-in algorithms available.		* linear-algebra group: A further level of parallelization involves subspace diagonalization/iterative orthonormalization, organized into a square 2D grid of processors. This group performs parallel diagonalization using standard linear algebra operations. Preferred options include ELPA and ScaLAPACK, with alternative built-in algorithms available.

	It's important to note that not all parallelization levels are implemented in all parts of the code.		It's important to note that not all parallelization levels are implemented in all parts of the code.

J Kucera: /* Parallelization */

2024-02-29T09:31:20Z

Parallelization

← Older revision		Revision as of 11:31, 29 February 2024
Line 66:		Line 66:
	QUANTUM ESPRESSO implements several levels of MPI parallelization, distributing both calculations and data structures across processors. These processors are organized hierarchically into different groups identified by various MPI communicators:		QUANTUM ESPRESSO implements several levels of MPI parallelization, distributing both calculations and data structures across processors. These processors are organized hierarchically into different groups identified by various MPI communicators:

	world: The group of all processors (MPI_COMM_WORLD).		* world: The group of all processors (MPI_COMM_WORLD).
	images: Processors divided into different "images," each corresponding to a distinct self-consistent or linear-response calculation, loosely coupled to others.		* images: Processors divided into different "images," each corresponding to a distinct self-consistent or linear-response calculation, loosely coupled to others.
	pools: Each image can be subdivided into "pools," each responsible for a group of k-points.		* pools: Each image can be subdivided into "pools," each responsible for a group of k-points.
	bands: Each pool is further subdivided into "band groups," each handling a group of Kohn-Sham orbitals, especially useful for calculations with hybrid functionals.		* bands: Each pool is further subdivided into "band groups," each handling a group of Kohn-Sham orbitals, especially useful for calculations with hybrid functionals.
	PW: Orbitals in the PW basis set, charges, and density are distributed across processors. Linear-algebra operations on PW grids are automatically parallelized. 3D FFTs transform electronic wave functions between reciprocal and real space, with planes of the 3D grid distributed in real space to processors.		* PW: Orbitals in the PW basis set, charges, and density are distributed across processors. Linear-algebra operations on PW grids are automatically parallelized. 3D FFTs transform electronic wave functions between reciprocal and real space, with planes of the 3D grid distributed in real space to processors.
	tasks: FFTs on Kohn-Sham states are redistributed to "task" groups to allow efficient parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes.		* tasks: FFTs on Kohn-Sham states are redistributed to "task" groups to allow efficient parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes.
	linear-algebra group: A further level of parallelization involves subspace diagonalization/iterative orthonormalization, organized into a square 2D grid of processors. This group performs parallel diagonalization using standard linear algebra operations. Preferred options include ELPA and ScaLAPACK, with alternative built-in algorithms available.		* linear-algebra group: A further level of parallelization involves subspace diagonalization/iterative orthonormalization, organized into a square 2D grid of processors. This group performs parallel diagonalization using standard linear algebra operations. Preferred options include ELPA and ScaLAPACK, with alternative built-in algorithms available.

	It's important to note that not all parallelization levels are implemented in all parts of the code.		It's important to note that not all parallelization levels are implemented in all parts of the code.

J Kucera: /* Loading the module */

2024-02-29T09:30:40Z

Loading the module

@@ Line 59: / Line 59: @@
 The default version, which may change over time, can be loaded simply with the command 'module load chem/quantum_espresso'.
 The module includes the loading of all additional modules necessary for the proper functioning of the program, so there's no need to load additional modules separately. However, loading additional modules may be counterproductive.
 == Example Script ==

J Kucera: /* Availability */

2024-02-29T09:11:35Z

Availability

← Older revision		Revision as of 11:11, 29 February 2024
Line 41:		Line 41:
	-----------------------------------------------------------/opt/bwhpc/common/modulefiles/Core ---------------------------------------------------------------		-----------------------------------------------------------/opt/bwhpc/common/modulefiles/Core ---------------------------------------------------------------
	chem/quantum_espresso/6.5 chem/quantum_espresso/6.7_openmp-5 chem/quantum_espresso/6.7 chem/quantum_espresso/7.0 (D) chem/quantum_espresso/7.1		chem/quantum_espresso/6.5 chem/quantum_espresso/6.7_openmp-5 chem/quantum_espresso/6.7 chem/quantum_espresso/7.0 (D) chem/quantum_espresso/7.1
	<pre>		</pre>

	= License =		= License =

J Kucera: /* Availability */

2024-02-29T09:11:15Z

Availability

← Older revision		Revision as of 11:11, 29 February 2024
Line 31:		Line 31:
	= Availability =		= Availability =

	Quantum ESPRESSO is available on ~~selected bwHPC-Clusters. A complete list of versions currently installed on the bwHPC-Clusters can be obtained from the~~ [https://~~www~~.bwhpc.de/~~software.html Cluster Information~~ ~~System~~ ~~(CIS)~~].		Quantum ESPRESSO is available on [https://wiki.bwhpc.de/e/JUSTUS2 JUSTUS 2].

	In order to check which versions of Quantum ESPRESSO are installed on the compute cluster, run the following command:		In order to check which versions of Quantum ESPRESSO are installed on the compute cluster, run the following command:
Line 37:		Line 37:
	$ module avail chem/quantum_espresso		$ module avail chem/quantum_espresso
	</pre>		</pre>

			<pre>
			-----------------------------------------------------------/opt/bwhpc/common/modulefiles/Core ---------------------------------------------------------------
			chem/quantum_espresso/6.5 chem/quantum_espresso/6.7_openmp-5 chem/quantum_espresso/6.7 chem/quantum_espresso/7.0 (D) chem/quantum_espresso/7.1
			<pre>

	= License =		= License =