ORCA - Revision history

Dmitri: /* ORCA on ARC */

2025-10-03T21:16:03Z

ORCA on ARC

← Older revision		Revision as of 21:16, 3 October 2025
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	* <code>orca/6.1.0-avx2</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for CPUs supporting AVX2 instructions.		* <code>orca/6.1.0-avx2</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for CPUs supporting AVX2 instructions.
	: '''depends''' and '''automatically loads''' the <code>openmpi/4.1.1-gnu</code> MPI library module.		: '''depends''' and '''automatically loads''' the <code>openmpi/4.1.1-gnu</code> MPI library module.


	* <code>orca/6.1.0-generic</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for older CPUs.		* <code>orca/6.1.0-generic</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for older CPUs.

Dmitri: /* ORCA on ARC */

2025-10-03T21:15:56Z

ORCA on ARC

← Older revision		Revision as of 21:15, 3 October 2025
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	<pre>		<pre>
	$ module avail orca		$ module avail orca
	----------------------- /global/software/Modules/4.6.0/modulefiles -----------------------		----------------------- /global/software/Modules/5.5.0/modulefiles -----------------------
	orca/5.0.4-shared orca/5.0.4-static orca/6.1.0-avx2		orca/5.0.4-shared orca/5.0.4-static orca/6.1.0-avx2 orca/6.1.0-generic
	</pre>		</pre>

Line 38:		Line 38:
	* <code>orca/6.1.0-avx2</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for CPUs supporting AVX2 instructions.		* <code>orca/6.1.0-avx2</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for CPUs supporting AVX2 instructions.
	: '''depends''' and '''automatically loads''' the <code>openmpi/4.1.1-gnu</code> MPI library module.		: '''depends''' and '''automatically loads''' the <code>openmpi/4.1.1-gnu</code> MPI library module.

			* <code>orca/6.1.0-generic</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for older CPUs.
			: '''depends''' and '''automatically loads''' the <code>openmpi/4.1.1-gnu</code> MPI library module.


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

Dmitri: /* ORCA on ARC */

2025-10-03T20:54:20Z

ORCA on ARC

← Older revision		Revision as of 20:54, 3 October 2025
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	$ module avail orca		$ module avail orca
	----------------------- /global/software/Modules/4.6.0/modulefiles -----------------------		----------------------- /global/software/Modules/4.6.0/modulefiles -----------------------
	orca/5.0.4-shared orca/5.0.4-static orca/6.1.0		orca/5.0.4-shared orca/5.0.4-static orca/6.1.0-avx2
	</pre>		</pre>

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	* <code>orca/6.1.0</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for CPUs supporting AVX2 instructions.		* <code>orca/6.1.0-avx2</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for CPUs supporting AVX2 instructions.
	: '''depends''' and '''automatically loads''' the <code>openmpi/4.1.1-gnu</code> MPI library module.		: '''depends''' and '''automatically loads''' the <code>openmpi/4.1.1-gnu</code> MPI library module.

Line 117:		Line 117:
	#SBATCH --partition=cpu2021-bf24		#SBATCH --partition=cpu2021-bf24
	# ===========================================================================		# ===========================================================================
	module load orca/6.1.0		module load orca/6.1.0-avx2

	ORCA=`which orca`		ORCA=`which orca`

Dmitri: /* Job script */

2025-10-03T20:37:45Z

Job script

← Older revision		Revision as of 20:37, 3 October 2025
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	#SBATCH --time=0-5:00:00		#SBATCH --time=0-5:00:00
	#SBATCH --partition=cpu2021-bf24		#SBATCH --partition=cpu2021-bf24

	# ===========================================================================		# ===========================================================================
	module load openmpi/4.1.1-gnu		module load openmpi/4.1.1-gnu
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	#SBATCH --time=0-5:00:00		#SBATCH --time=0-5:00:00
	#SBATCH --partition=cpu2021-bf24		#SBATCH --partition=cpu2021-bf24

	# ===========================================================================		# ===========================================================================
	module load orca/6.1.0		module load orca/6.1.0

Dmitri: /* Job script */

2025-10-03T20:37:13Z

Job script

← Older revision		Revision as of 20:37, 3 October 2025
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	=== Job script ===		=== Job script ===

	The job script for the '''trimer example''', <code>trimer.slurm</code>:		The job script for the '''trimer example''' for ORCA '''v5.0.4''', <code>trimer.slurm</code>:
	<syntaxhighlight lang=bash>		<syntaxhighlight lang=bash>
	#! /bin/bash		#! /bin/bash
Line 102:		Line 102:

	ORCA=`which orca`		ORCA=`which orca`
			$ORCA trimer.inp
			# ===========================================================================
			</syntaxhighlight>

			The job script for the '''trimer example''' for ORCA '''v6.1.0''', <code>trimer.slurm</code>:
			<syntaxhighlight lang=bash>
			#! /bin/bash
			# ===========================================================================
			#SBATCH --job-name=orca_test
			#SBATCH --nodes=1
			#SBATCH --ntasks=48
			#SBATCH --cpus-per-task=1
			#SBATCH --mem=64GB
			#SBATCH --time=0-5:00:00
			#SBATCH --partition=cpu2021-bf24

			# ===========================================================================
			module load orca/6.1.0

			ORCA=`which orca`
	$ORCA trimer.inp		$ORCA trimer.inp
	# ===========================================================================		# ===========================================================================
	</syntaxhighlight>		</syntaxhighlight>

	This job script requests '''5 hours''' or run time on the '''cpu2021-bf24''' partition, as well as '''48 MPI processes''' and '''64 Gb''' of RAM.		This job script requests '''5 hours''' or run time on the '''cpu2021-bf24''' partition, as well as '''48 MPI processes''' and '''64 Gb''' of RAM.

Dmitri: /* ORCA on ARC */

2025-10-03T20:35:01Z

ORCA on ARC

← Older revision		Revision as of 20:35, 3 October 2025
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	* <code>orca/5.0.4-shared</code>: ORCA v5.0.4, dynamically linked build with shared libraries.		* <code>orca/5.0.4-shared</code>: ORCA v5.0.4, dynamically linked build with shared libraries.
	: '''depends''' on the <code>openmpi/4.1.1-gnu</code> MPI library module.		: '''depends''' on the <code>openmpi/4.1.1-gnu</code> MPI library module.


	* <code>orca/5.0.4-static</code>: ORCA v5.0.4, statically linked build.		* <code>orca/5.0.4-static</code>: ORCA v5.0.4, statically linked build.
	: '''depends''' on the <code>openmpi/4.1.1-gnu</code> MPI library module.		: '''depends''' on the <code>openmpi/4.1.1-gnu</code> MPI library module.


	* <code>orca/6.1.0</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for CPUs supporting AVX2 instructions.		* <code>orca/6.1.0</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for CPUs supporting AVX2 instructions.

Dmitri: /* ORCA on ARC */

2025-10-03T20:34:52Z

ORCA on ARC

← Older revision		Revision as of 20:34, 3 October 2025
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	$ module avail orca		$ module avail orca
	----------------------- /global/software/Modules/4.6.0/modulefiles -----------------------		----------------------- /global/software/Modules/4.6.0/modulefiles -----------------------
	orca/5.0.3-shared orca/5.0.3-static		orca/5.0.4-shared orca/5.0.4-static orca/6.1.0
	</pre>		</pre>
	~~At the moment of writing there are two modules that provide the same version of '''ORCA''', <code>v5.0.3</code>.~~
	~~The modules are based on the binary distributions provided by the developers,~~
	~~for '''shared''' and '''static''' builds of of the executable files.~~

			The '''modules''':
			* <code>orca/5.0.4-shared</code>: ORCA v5.0.4, dynamically linked build with shared libraries.
			: '''depends''' on the <code>openmpi/4.1.1-gnu</code> MPI library module.

	~~For parallel runs~~ '''~~orca~~''' ~~needs an~~ MPI library.		* <code>orca/5.0.4-static</code>: ORCA v5.0.4, statically linked build.
	~~On ARC it~~ depends on the <code>openmpi/4.1.1-gnu</code> module.		: '''depends''' on the <code>openmpi/4.1.1-gnu</code> MPI library module.

			* <code>orca/6.1.0</code>: ORCA v6.1.0, dynamically linked build with shared libraries, for CPUs supporting AVX2 instructions.
			: '''depends''' and '''automatically loads''' the <code>openmpi/4.1.1-gnu</code> MPI library module.

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

Dmitri: /* Running the test */

2023-10-18T19:34:13Z

Running the test

← Older revision		Revision as of 19:34, 18 October 2023
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	</pre>		</pre>
	Success!		Success!

			= Links =

			[[ARC Software pages]]

	[[Category:Software]]		[[Category:Software]]

Lleung: Show ARC navbox instead of links to software

2023-09-21T18:17:57Z

Show ARC navbox instead of links to software

← Older revision		Revision as of 18:17, 21 September 2023
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	Success!		Success!

	~~= Links =~~		[[Category:Software]]

	[[~~ARC~~ Software ~~pages~~]]


	[[Category:ARC]]		[[Category:ARC]]
	~~[[Category:Software]]~~		{{Navbox ARC}}

	{{Navbox Software}}		{{Navbox Software}}

Lleung: Added navbox

2023-09-20T22:28:30Z

Added navbox

← Older revision		Revision as of 22:28, 20 September 2023
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	[[Category:ARC]]		[[Category:ARC]]
	[[Category:Software]]		[[Category:Software]]

			{{Navbox Software}}