JUSTUS2/Software/Orca - Revision history

K Siegmund: /* Miscellaneous Notes to Usage */

2026-03-02T18:28:24Z

Miscellaneous Notes to Usage

← Older revision		Revision as of 20:28, 2 March 2026
Line 45:		Line 45:
	* ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive. All the ORCA modules load the appropriate OpenMPI module automatically.		* ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive. All the ORCA modules load the appropriate OpenMPI module automatically.
	* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'		* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'
	* Due to potential large I/O operations, especially for post HF methods, it ~~is advisable to~~ place temporary files a local scratch directory.<br>To learn more about local disk space on [[JUSTUS2]], please refer to the [[JUSTUS2/Hardware#$SCRATCH and $TMPDIR\|$SCRATCH and $TMPDIR]] section on the "JUSTUS2 Hardware" page.		* Due to potential large I/O operations, especially for post HF methods, you must place temporary files a local scratch directory.<br>To learn more about local disk space on [[JUSTUS2]], please refer to the [[JUSTUS2/Hardware#$SCRATCH and $TMPDIR\|$SCRATCH and $TMPDIR]] section on the "JUSTUS2 Hardware" page.
	* The most preferable way to load ORCA is with the specific version included, i.e., 'module load chem/orca/<version>'.<br>The default version, which may change over time, can be loaded simply with the command 'module load chem/orca'.		* The most preferable way to load ORCA is with the specific version included, i.e., 'module load chem/orca/<version>'.<br>The default version, which may change over time, can be loaded simply with the command 'module load chem/orca'.
	* The module includes the loading of all additional modules, especially an appropriate OpenMPI module in the case of ORCA, 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.		* The module includes the loading of all additional modules, especially an appropriate OpenMPI module in the case of ORCA, 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.

K Siegmund: /* Miscellaneous Notes to Usage */

2024-02-29T13:51:00Z

Miscellaneous Notes to Usage

← Older revision		Revision as of 15:51, 29 February 2024
Line 45:		Line 45:
	* ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive. All the ORCA modules load the appropriate OpenMPI module automatically.		* ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive. All the ORCA modules load the appropriate OpenMPI module automatically.
	* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'		* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'
	* Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.<br>To learn more about local disk space on [~~https://wiki.bwhpc.de/e/~~JUSTUS2 ~~JUSTUS 2~~], please refer to the ~~following~~ [~~https://wiki.bwhpc.de/e/~~JUSTUS2/Hardware#~~.24SCRATCH_and_.24TMPDIR~~ ~~link~~].		* Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.<br>To learn more about local disk space on [[JUSTUS2]], please refer to the [[JUSTUS2/Hardware#$SCRATCH and $TMPDIR\|$SCRATCH and $TMPDIR]] section on the "JUSTUS2 Hardware" page.
	* The most preferable way to load ORCA is with the specific version included, i.e., 'module load chem/orca/<version>'.<br>The default version, which may change over time, can be loaded simply with the command 'module load chem/orca'.		* The most preferable way to load ORCA is with the specific version included, i.e., 'module load chem/orca/<version>'.<br>The default version, which may change over time, can be loaded simply with the command 'module load chem/orca'.
	* The module includes the loading of all additional modules, especially an appropriate OpenMPI module in the case of ORCA, 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.		* The module includes the loading of all additional modules, especially an appropriate OpenMPI module in the case of ORCA, 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.
	<br>		<br>
	----
	[[Category:Chemistry software]][[Category:bwUniCluster]][[Category:bwForCluster_Chemistry]]

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

2024-02-29T13:46:20Z

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

← Older revision	Revision as of 15:46, 29 February 2024
(No difference)

J Kucera at 12:57, 29 February 2024

2024-02-29T12:57:55Z

← Older revision		Revision as of 14:57, 29 February 2024
Line 42:		Line 42:
	<br>		<br>

	== Miscellaneous Notes to Usage ==		= Miscellaneous Notes to Usage =
	* ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive. All the ORCA modules load the appropriate OpenMPI module automatically.		* ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive. All the ORCA modules load the appropriate OpenMPI module automatically.
	* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'		* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'

J Kucera: /* Miscellaneous Notes to Usage */

2024-02-29T12:55:44Z

Miscellaneous Notes to Usage

← Older revision		Revision as of 14:55, 29 February 2024
Line 43:		Line 43:

	== Miscellaneous Notes to Usage ==		== Miscellaneous Notes to Usage ==
	* ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive. All the ORCA modules ~~(accessible via 'module avail orca') automatically~~ load the appropriate OpenMPI module.		* ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive. All the ORCA modules load the appropriate OpenMPI module automatically.
	* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'		* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'
	* Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.<br>To learn more about local disk space on [https://wiki.bwhpc.de/e/JUSTUS2 JUSTUS 2], please refer to the following [https://wiki.bwhpc.de/e/JUSTUS2/Hardware#.24SCRATCH_and_.24TMPDIR link].		* Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.<br>To learn more about local disk space on [https://wiki.bwhpc.de/e/JUSTUS2 JUSTUS 2], please refer to the following [https://wiki.bwhpc.de/e/JUSTUS2/Hardware#.24SCRATCH_and_.24TMPDIR link].

J Kucera: /* Miscellaneous Notes to Usage */

2024-02-29T12:55:09Z

Miscellaneous Notes to Usage

← Older revision		Revision as of 14:55, 29 February 2024
Line 43:		Line 43:

	== Miscellaneous Notes to Usage ==		== Miscellaneous Notes to Usage ==
	* ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive.		* ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive. All the ORCA modules (accessible via 'module avail orca') automatically load the appropriate OpenMPI module.
	* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'		* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'
	* The ORCA module (accessible via 'module avail orca') automatically loads the appropriate OpenMPI module.
	* Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.<br>To learn more about local disk space on [https://wiki.bwhpc.de/e/JUSTUS2 JUSTUS 2], please refer to the following [https://wiki.bwhpc.de/e/JUSTUS2/Hardware#.24SCRATCH_and_.24TMPDIR link].		* Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.<br>To learn more about local disk space on [https://wiki.bwhpc.de/e/JUSTUS2 JUSTUS 2], please refer to the following [https://wiki.bwhpc.de/e/JUSTUS2/Hardware#.24SCRATCH_and_.24TMPDIR link].
	* The most preferable way to load ORCA is with the specific version included, i.e., 'module load chem/orca/<version>'.<br>The default version, which may change over time, can be loaded simply with the command 'module load chem/orca'.		* The most preferable way to load ORCA is with the specific version included, i.e., 'module load chem/orca/<version>'.<br>The default version, which may change over time, can be loaded simply with the command 'module load chem/orca'.

J Kucera at 12:54, 29 February 2024

2024-02-29T12:54:07Z

← Older revision		Revision as of 14:54, 29 February 2024
Line 40:		Line 40:
	[https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.81 Article about main improvement in the version 5.0]		[https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.81 Article about main improvement in the version 5.0]

	<br>

	= Versions and Availability =

	On the command line interface of any bwHPC cluster you'll get a list of available versions by using
	the command
	<br>
	''''module avail chem/orca''''.
	<pre>
	$ module avail chem/orca # JUSTUS 2
	------------------------------ ----------------/opt/bwhpc/common/modulefiles/Core --------------------------------------------------------
	chem/orca/4.2.1-xtb-6.3.3 chem/orca/5.0.1-xtb-6.4.1 chem/orca/5.0.2 chem/orca/5.0.3 chem/orca/5.0.4 (D)
	chem/orca/4.2.1 chem/orca/5.0.1 chem/orca/5.0.3-xtb-6.5.1 chem/orca/5.0.4_xtb-6.6.0
	</pre>
	<br>		<br>

J Kucera at 12:53, 29 February 2024

2024-02-29T12:53:41Z

@@ Line 56: / Line 56: @@
 <br>
-= Usage =
+== Miscellaneous Notes to Usage ==
 * To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'
 * The ORCA module (accessible via 'module avail orca') automatically loads the appropriate OpenMPI module.
 * Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.<br>To learn more about local disk space on [https://wiki.bwhpc.de/e/JUSTUS2 JUSTUS 2], please refer to the following [https://wiki.bwhpc.de/e/JUSTUS2/Hardware#.24SCRATCH_and_.24TMPDIR link].
 <br>
 ----

J Kucera: /* Usage */

2024-02-29T09:07:29Z

Usage

← Older revision		Revision as of 11:07, 29 February 2024
Line 76:		Line 76:
	<br>		<br>

			== Parallelization ==
			ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive.
			<br>
			<br>
	== Miscellaneous ==		== Miscellaneous ==
	* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'		* To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'

J Kucera: /* Miscellaneous */

2024-02-29T08:57:57Z

Miscellaneous

← Older revision		Revision as of 10:57, 29 February 2024
Line 80:		Line 80:
	* The ORCA module (accessible via 'module avail orca') automatically loads the appropriate OpenMPI module.		* The ORCA module (accessible via 'module avail orca') automatically loads the appropriate OpenMPI module.
	* Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.<br>To learn more about local disk space on [https://wiki.bwhpc.de/e/JUSTUS2 JUSTUS 2], please refer to the following [https://wiki.bwhpc.de/e/JUSTUS2/Hardware#.24SCRATCH_and_.24TMPDIR link].		* Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.<br>To learn more about local disk space on [https://wiki.bwhpc.de/e/JUSTUS2 JUSTUS 2], please refer to the following [https://wiki.bwhpc.de/e/JUSTUS2/Hardware#.24SCRATCH_and_.24TMPDIR link].
			<br>
	----		----
	[[Category:Chemistry software]][[Category:bwUniCluster]][[Category:bwForCluster_Chemistry]]		[[Category:Chemistry software]][[Category:bwUniCluster]][[Category:bwForCluster_Chemistry]]