ORCA-Sapelo2 - Revision history

Shtsai: /* Installation */

2026-04-05T01:15:05Z

Installation

← Older revision		Revision as of 21:15, 4 April 2026
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	*Version 4.2.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 3.1.4 libraries are installed in /apps/eb/ORCA/4.2.1-gompi-2019b		*Version 4.2.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 3.1.4 libraries are installed in /apps/eb/ORCA/4.2.1-gompi-2019b
	*Version 5.0.4: Pre-compiled binaries for 64-bit Linux that use OpenMPI 4.1.4 libraries are installed in /apps/eb/ORCA/5.0.4-gompi-2022a		*Version 5.0.4: Pre-compiled binaries for 64-bit Linux that use OpenMPI 4.1.4 libraries are installed in /apps/eb/ORCA/5.0.4-gompi-2022a
			*Version 6.1.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 5.0.3 libraries are installed in /apps/eb/ORCA/6.1.1-gompi-2024a-avx2

	== System ==		== System ==
	64-bit Linux		64-bit Linux

Shtsai: /* Running Program */

2026-04-05T01:14:13Z

Running Program

← Older revision		Revision as of 21:14, 4 April 2026
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	For example:		For example:

			'''Version 6.1.1'''

			Pre-compiled binaries for 64-bit Linux that use OpenMPI 5.0.3 libraries are installed in /apps/eb/ORCA/6.1.1-gompi-2024a-avx2, a directory that is not on users' default path.

			To use this version of ORCA, first load the module with
			<pre class="gcommand">
			ml ORCA/6.1.1-gompi-2024a-avx2
			</pre>

	'''Version 5.0.4'''		'''Version 5.0.4'''

Shtsai at 01:11, 5 April 2026

2026-04-05T01:11:14Z

← Older revision		Revision as of 21:11, 4 April 2026
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	[[Category:Sapelo2]][[Category:Software]][[Category:Chemistry]]		[[Category:Sapelo2]][[Category:Software]][[Category:Chemistry]]
	=== Category ===		== Category ==

	Chemistry		Chemistry

	=== Program On ===		== Program On ==

	Sapelo2		Sapelo2

	=== Version ===		== Version ==

	4.2.1, 5.0.4		4.2.1, 5.0.4, 6.0.1, 6.1.0, 6.1.1

	=== Author / Distributor ===		== Author / Distributor ==

	F. Neese and other contributors, please see https://orcaforum.cec.mpg.de/		F. Neese and other contributors, please see https://orcaforum.cec.mpg.de/

	=== Description ===		== Description ==

	From https://orcaforum.cec.mpg.de/:		From https://orcaforum.cec.mpg.de/:
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	"If results obtained with ORCA package are published in scientific literature, you will reference the program as F. Neese: The ORCA program system (WIREs Comput Mol Sci 2012, 2: 73-78). Using specific methods included in ORCA may require citing additional articles, as described in the manual."		"If results obtained with ORCA package are published in scientific literature, you will reference the program as F. Neese: The ORCA program system (WIREs Comput Mol Sci 2012, 2: 73-78). Using specific methods included in ORCA may require citing additional articles, as described in the manual."

	=== Running Program ===		== Running Program ==

	Also refer to [[Running Jobs on Sapelo2]].		Also refer to [[Running Jobs on Sapelo2]].

	For more information on Environment Modules on Sapelo2 please see the [[Lmod]] page.		For more information on Environment Modules on Sapelo2 please see the [[Lmod]] page.

			Use the <code>ml spider ORCA</code> command to find all versions of ORCA installed on the cluster.

			For example:

	'''Version 5.0.4'''		'''Version 5.0.4'''
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	</pre>		</pre>

	=== Documentation ===		== Documentation ==

	Please see links from https://orcaforum.cec.mpg.de/		Please see links from https://orcaforum.cec.mpg.de/
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	A user manual is available at https://orcaforum.cec.mpg.de/OrcaManual.pdf		A user manual is available at https://orcaforum.cec.mpg.de/OrcaManual.pdf

	=== Installation ===		== Installation ==

	*Version 4.2.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 3.1.4 libraries are installed in /apps/eb/ORCA/4.2.1-gompi-2019b		*Version 4.2.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 3.1.4 libraries are installed in /apps/eb/ORCA/4.2.1-gompi-2019b
	*Version 5.0.4: Pre-compiled binaries for 64-bit Linux that use OpenMPI 4.1.4 libraries are installed in /apps/eb/ORCA/5.0.4-gompi-2022a		*Version 5.0.4: Pre-compiled binaries for 64-bit Linux that use OpenMPI 4.1.4 libraries are installed in /apps/eb/ORCA/5.0.4-gompi-2022a

	=== System ===		== System ==
	64-bit Linux		64-bit Linux

Shtsai at 16:41, 5 September 2023

2023-09-05T16:41:06Z

← Older revision		Revision as of 12:41, 5 September 2023
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	=== Version ===		=== Version ===

	~~3.0.3,~~ 4.2.1, 5.0.1		4.2.1, 5.0.4

	=== Author / Distributor ===		=== Author / Distributor ===
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	For more information on Environment Modules on Sapelo2 please see the [[Lmod]] page.		For more information on Environment Modules on Sapelo2 please see the [[Lmod]] page.

	'''Version 5.0.1'''		'''Version 5.0.4'''

	Pre-compiled binaries for 64-bit Linux that use OpenMPI 4.0.5 libraries are installed in /apps/eb/ORCA/5.0.1-gompi-~~2020b~~, a directory that is not on users' default path.		Pre-compiled binaries for 64-bit Linux that use OpenMPI 4.1.4 libraries are installed in /apps/eb/ORCA/5.0.4-gompi-2022a, a directory that is not on users' default path.

	To use this version of ORCA, first load the module with		To use this version of ORCA, first load the module with
	<pre class="gcommand">		<pre class="gcommand">
	ml ORCA/5.0.1-gompi-~~2020b~~		ml ORCA/5.0.4-gompi-2022a
	</pre>		</pre>

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	</pre>		</pre>

	~~'''Version 3.0.3'''~~

	~~Pre-compiled binaries for 64-bit Linux that use OpenMPI 1.6.5 libraries are installed in /apps/eb/ORCA/3_0_3-linux_x86-64, a directory that is not on users' default path.~~

	~~To use this version of ORCA, first load the module with~~
	~~<pre class="gcommand">~~
	~~ml ORCA/3_0_3-linux_x86-64~~
	~~</pre>~~
	~~This version works on the EPYC Naples processors, but it does not work on the EPYC Rome processors. When using this version of ORCA, you might want to request the node feature Naples.~~

	'''Running ORCA in parallel:'''		'''Running ORCA in parallel:'''
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	#SBATCH --time=48:00:00		#SBATCH --time=48:00:00
	#SBATCH --mem-per-cpu=1g		#SBATCH --mem-per-cpu=1g
	~~#SBATCH --mail-user=username@uga.edu~~
	~~#SBATCH --mail-type=ALL~~
	~~#SBATCH --constraint=EDR~~

	cd $SLURM_SUBMIT_DIR		cd $SLURM_SUBMIT_DIR
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	ml ORCA/4.2.1-gompi-2019b		ml ORCA/4.2.1-gompi-2019b

	~~echo~~		$EBROOTORCA/bin/orca example.inp > example.${SLURM_JOB_ID}.log
	~~echo "Job ID:~~ $~~SLURM_JOB_ID"~~
	~~echo "Partition: $SLURM_JOB_PARTITION"~~
	~~echo "Cores: $SLURM_NTASKS"~~
	~~echo "Nodes: $SLURM_NODELIST"~~
	~~echo "mpirun: $(which mpirun)"~~
	~~echo~~

	~~/apps/eb/ORCA~~/~~4.2.1-gompi-2019b~~/orca example.inp > example.${SLURM_JOB_ID}.log

	</pre>		</pre>
	Note that the orca binary needs to be invoked with the full path, otherwise the program will fail when it invokes other binaries~~, and context sharing scripts aren't needed with the --constraint=EDR Slurm header~~.		Note that the orca binary needs to be invoked with the full path, otherwise the program will fail when it invokes other binaries.

	In the sample submission script example.inp is the name of your input parameter file and the stdout of the program will be saved in a file called example.${SLURM_JOB_ID}.log, where ${SLURM_JOB_ID} will be replaced by the job id number. Other parameters of the job, such as the maximum wall clock time, maximum memory, the number of nodes and cores per node, the job name, and the email address need to be modified appropriately as well. Note that the number of total cores requested need to match the number of MPI processes specified in the input parameter file (the ''X'' in PAL''X'' or the number X in the '''%pal nprocs X end''' line).		In the sample submission script example.inp is the name of your input parameter file and the stdout of the program will be saved in a file called example.${SLURM_JOB_ID}.log, where ${SLURM_JOB_ID} will be replaced by the job id number. Other parameters of the job, such as the maximum wall clock time, maximum memory, the number of nodes and cores per node, the job name, and the email address need to be modified appropriately as well. Note that the number of total cores requested need to match the number of MPI processes specified in the input parameter file (the ''X'' in PAL''X'' or the number X in the '''%pal nprocs X end''' line).

	Example shell script (sub.sh) to run ORCA 3.0.3 in parallel on the batch queue, using 64 MPI processes:		Example shell script (sub.sh) to run ORCA 5.0.4 in parallel on the batch queue, using 64 MPI processes:

	<pre class="gscript">		<pre class="gscript">
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	#SBATCH --time=48:00:00		#SBATCH --time=48:00:00
	#SBATCH --mem-per-cpu=1g		#SBATCH --mem-per-cpu=1g
	~~#SBATCH --mail-user=username@uga.edu~~
	~~#SBATCH --mail-type=ALL~~
	~~#SBATCH --constraint=Naples~~

	cd $SLURM_SUBMIT_DIR		cd $SLURM_SUBMIT_DIR

	ml ORCA/~~3_0_3~~-~~linux_x86~~-64		ml ORCA/5.0.4-gompi-2022a

	/~~apps/eb/ORCA/3_0_3-linux_x86-64~~/orca example.inp > example.${SLURM_JOB_ID}.log		$EBROOTORCA/bin/orca example.inp > example.${SLURM_JOB_ID}.log

	</pre>		</pre>
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	*Version 4.2.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 3.1.4 libraries are installed in /apps/eb/ORCA/4.2.1-gompi-2019b		*Version 4.2.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 3.1.4 libraries are installed in /apps/eb/ORCA/4.2.1-gompi-2019b
	*Version 3.0.3: Pre-compiled binaries for 64-bit Linux that use OpenMPI 1.6.5 libraries are installed in /apps/eb/ORCA/3_0_3-linux_x86-64,		*Version 5.0.4: Pre-compiled binaries for 64-bit Linux that use OpenMPI 4.1.4 libraries are installed in /apps/eb/ORCA/5.0.4-gompi-2022a
	*Version 5.0.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 4.0.5 libraries are installed in /apps/eb/ORCA/5.0.1-gompi-~~2020b~~

	=== System ===		=== System ===
	64-bit Linux		64-bit Linux

Shtsai at 14:30, 19 January 2022

2022-01-19T14:30:40Z

← Older revision		Revision as of 10:30, 19 January 2022
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	=== Version ===		=== Version ===

	3.0.3, 4.2.1		3.0.3, 4.2.1, 5.0.1

	=== Author / Distributor ===		=== Author / Distributor ===
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	For more information on Environment Modules on Sapelo2 please see the [[Lmod]] page.		For more information on Environment Modules on Sapelo2 please see the [[Lmod]] page.

			'''Version 5.0.1'''

			Pre-compiled binaries for 64-bit Linux that use OpenMPI 4.0.5 libraries are installed in /apps/eb/ORCA/5.0.1-gompi-2020b, a directory that is not on users' default path.

			To use this version of ORCA, first load the module with
			<pre class="gcommand">
			ml ORCA/5.0.1-gompi-2020b
			</pre>

	'''Version 4.2.1'''		'''Version 4.2.1'''
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	#SBATCH --mail-user=username@uga.edu		#SBATCH --mail-user=username@uga.edu
	#SBATCH --mail-type=ALL		#SBATCH --mail-type=ALL
	#SBATCH --constraint=~~EDR~~		#SBATCH --constraint=Naples

	cd $SLURM_SUBMIT_DIR		cd $SLURM_SUBMIT_DIR
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	*Version 4.2.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 3.1.4 libraries are installed in /apps/eb/ORCA/4.2.1-gompi-2019b		*Version 4.2.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 3.1.4 libraries are installed in /apps/eb/ORCA/4.2.1-gompi-2019b
	*Version 3.0.3: Pre-compiled binaries for 64-bit Linux that use OpenMPI 1.6.5 libraries are installed in /apps/eb/ORCA/3_0_3-linux_x86-64,		*Version 3.0.3: Pre-compiled binaries for 64-bit Linux that use OpenMPI 1.6.5 libraries are installed in /apps/eb/ORCA/3_0_3-linux_x86-64,
			*Version 5.0.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 4.0.5 libraries are installed in /apps/eb/ORCA/5.0.1-gompi-2020b

	=== System ===		=== System ===
	64-bit Linux		64-bit Linux

Shtsai at 14:23, 19 January 2022

2022-01-19T14:23:37Z

← Older revision		Revision as of 10:23, 19 January 2022
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	ml ORCA/3_0_3-linux_x86-64		ml ORCA/3_0_3-linux_x86-64
	</pre>		</pre>
			This version works on the EPYC Naples processors, but it does not work on the EPYC Rome processors. When using this version of ORCA, you might want to request the node feature Naples.

	'''Running ORCA in parallel:'''		'''Running ORCA in parallel:'''

Shtsai: /* Running Program */

2021-08-20T02:57:27Z

Running Program

← Older revision		Revision as of 22:57, 19 August 2021
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	</pre>		</pre>

	''Version 3.0.3'''		'''Version 3.0.3'''

	Pre-compiled binaries for 64-bit Linux that use OpenMPI 1.6.5 libraries are installed in /apps/eb/ORCA/3_0_3-linux_x86-64, a directory that is not on users' default path.		Pre-compiled binaries for 64-bit Linux that use OpenMPI 1.6.5 libraries are installed in /apps/eb/ORCA/3_0_3-linux_x86-64, a directory that is not on users' default path.

Shtsai at 02:56, 20 August 2021

2021-08-20T02:56:08Z

@@ Line 10: / Line 10: @@
 === Version ===
-.2.1
+.0.3, 4.2.1
 === Author / Distributor ===
@@ Line 39: / Line 39: @@
 <pre class="gcommand">
 ml ORCA/4.2.1-gompi-2019b
 </pre>
@@ Line 100: / Line 109: @@
 In the sample submission script example.inp is the name of your input parameter file and the stdout of the program will be saved in a file called example.${SLURM_JOB_ID}.log, where ${SLURM_JOB_ID} will be replaced by the job id number. Other parameters of the job, such as the maximum wall clock time, maximum memory, the number of nodes and cores per node, the job name, and the email address need to be modified appropriately as well. Note that the number of total cores requested need to match the number of MPI processes specified in the input parameter file (the ''X'' in PAL''X'' or the number X in the '''%pal nprocs X end''' line).
@@ Line 117: / Line 151: @@
 *Version 4.2.1: Pre-compiled binaries for 64-bit Linux that use OpenMPI 3.1.4 libraries are installed in /apps/eb/ORCA/4.2.1-gompi-2019b
 === System ===
 -bit Linux

Ben at 13:22, 19 April 2021

2021-04-19T13:22:56Z

← Older revision		Revision as of 09:22, 19 April 2021
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	</pre>		</pre>

	Example shell script (sub.sh) to run ORCA 4.2.1 in parallel on the batch queue, using 6 MPI processes:		Example shell script (sub.sh) to run ORCA 4.2.1 in parallel on the batch queue, using 64 MPI processes:

	<pre class="gscript">		<pre class="gscript">
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	#SBATCH -job-name=testorca		#SBATCH -job-name=testorca
	#SBATCH --nodes=2		#SBATCH --nodes=2
	#SBATCH --ntasks=6		#SBATCH --ntasks=64
	#SBATCH --ntasks-per-node=3		#SBATCH --ntasks-per-node=32
	#SBATCH --cpus-per-task=1		#SBATCH --cpus-per-task=1
	#SBATCH --time=48:00:00		#SBATCH --time=48:00:00

Ben at 13:19, 19 April 2021

2021-04-19T13:19:07Z

← Older revision		Revision as of 09:19, 19 April 2021
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	[[Category:~~Sapelo2old~~]][[Category:Software]][[Category:Chemistry]]		[[Category:Sapelo2]][[Category:Software]][[Category:Chemistry]]
	=== Category ===		=== Category ===