GAUSSIAN-Teaching - Revision history

Shtsai at 00:41, 5 April 2026

2026-04-05T00:41:06Z

← Older revision		Revision as of 20:41, 4 April 2026
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	[[Category:Teaching]][[Category:Software]][[Category:Chemistry]]		[[Category:Teaching]][[Category:Software]][[Category:Chemistry]]
	=== Category ===		== Category ==

	Chemistry		Chemistry

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

	Teaching		Teaching

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

	09, 16		09, 16

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

	See http://www.gaussian.com		See http://www.gaussian.com

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

	Gaussian is a set of programs for performing semi-empirical, density functional theory and ab initio molecular orbital calculations.		Gaussian is a set of programs for performing semi-empirical, density functional theory and ab initio molecular orbital calculations.
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	After you sign the license agreement form and send the signed form to us (or after the course instructor sends your signed form to us) you will be added to the Gaussian group. Then you should be able to run gaussian on this cluster.		After you sign the license agreement form and send the signed form to us (or after the course instructor sends your signed form to us) you will be added to the Gaussian group. Then you should be able to run gaussian on this cluster.

	=== Running Program ===		== Running Program ==
	'''GAUSSIAN 09'''		'''GAUSSIAN 09'''

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	By default g16 jobs generate temporary files called Gau-* in the user's home directory, /home/username. The job automatically deletes these files when it completes successfully. However, if the job crashes (or if you delete a running g16 job), these files are left in your home directory. Please remove leftover temporary files manually so they do not accumulate in your home directory.		By default g16 jobs generate temporary files called Gau-* in the user's home directory, /home/username. The job automatically deletes these files when it completes successfully. However, if the job crashes (or if you delete a running g16 job), these files are left in your home directory. Please remove leftover temporary files manually so they do not accumulate in your home directory.

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

	http://www.gaussian.com		http://www.gaussian.com

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

	Built without TCP-Linda, therefore it can only run within one node.		Built without TCP-Linda, therefore it can only run within one node.
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	Binaries optimized for processors that support AVX2 are installed in /apps/eb/gaussian/16-AVX2		Binaries optimized for processors that support AVX2 are installed in /apps/eb/gaussian/16-AVX2

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

Chelsea: /* Version */

2024-05-09T16:33:41Z

Version

← Older revision		Revision as of 12:33, 9 May 2024
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	=== Version ===		=== Version ===

	16		09, 16

	=== Author / Distributor ===		=== Author / Distributor ===
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	=== Running Program ===		=== Running Program ===
			'''GAUSSIAN 09'''

			Gaussian09 (g09) is installed in /apps/eb/gaussian and it was installed without TCP-Linda, so it can only use cores within a single node (and you cannot specify %LindaWorkers larger than one). The number of threads is not specified by default. Please use the %NProcShared keyword to specify the number of threads to use. Note that in this version of Gaussian, the %NProc directive used in earlier versions is obsolete.

			'''For AMD processors:'''

			Gaussian binaries optimized by AMD processors are installed in /apps/eb/gaussian/09-AMD-SSE4a. To use this version of Gaussian, please first load the gaussian/09-AMD-SSE4a module and source g09.profile with
			module load gaussian/09-AMD-SSE4a

			. $g09root/g09/bsd/g09.profile
			'''For Intel processors:'''

			Gaussian binaries optimized by Intel processors are installed in /apps/eb/gaussian/09-Intel-SSE4_2. To use this version of Gaussian, please first load the gaussian/09-Intel-SSE4_2 module and source g09.profile with
			module load gaussian/09-Intel-SSE4_2

			. $g09root/g09/bsd/g09.profile
	Also refer to [[Running Jobs on the teaching cluster]].		Also refer to [[Running Jobs on the teaching cluster]].

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

			'''GAUSSIAN 16'''

	Gaussian16 (g16) is installed in /apps/eb/gaussian and it was installed without TCP-Linda, so it can only use cores within a single node (and you cannot specify %LindaWorkers larger than one). The number		Gaussian16 (g16) is installed in /apps/eb/gaussian and it was installed without TCP-Linda, so it can only use cores within a single node (and you cannot specify %LindaWorkers larger than one). The number
	of threads is not specified by default. Please use the %NProcShared keyword to specify the number of threads to use. Note that in this version of Gaussian, the %NProc directive used in earlier versions is obsolete.		of threads is not specified by default. Please use the %NProcShared keyword to specify the number of threads to use. Note that in this version of Gaussian, the %NProc directive used in earlier versions is obsolete.


	'''With AVX2 optimization'''		'''With AVX2 optimization'''

Shtsai: /* Installation */

2023-09-05T16:09:18Z

Installation

← Older revision		Revision as of 12:09, 5 September 2023
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	Built without TCP-Linda, therefore it can only run within one node.		Built without TCP-Linda, therefore it can only run within one node.

	Binaries optimized for processors that support ~~SSE4~~ are installed in /apps/eb/gaussian/16-~~SSE4~~		Binaries optimized for processors that support AVX2 are installed in /apps/eb/gaussian/16-AVX2


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

Shtsai: /* Running Program */

2023-09-05T16:08:52Z

Running Program

← Older revision		Revision as of 12:08, 5 September 2023
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	'''~~For Intel processors:~~'''		'''With AVX2 optimization'''

	Gaussian binaries ~~optimized for processors~~ that ~~support SSE4~~ are installed in /apps/eb/gaussian/16-~~SSE4~~. To use this version of ~~Gaussian~~, please first load the gaussian/16-~~SSE4~~ module and source g16.profile with		Gaussian binaries that have AVX2 optimization are installed in /apps/eb/gaussian/16-AVX2. To use this version of Gaussian16, please first load the gaussian/16-AVX2 module and source g16.profile with

	<pre class="gcommand">		<pre class="gcommand">
	module load gaussian/16-~~SSE4~~		module load gaussian/16-AVX2

	. $g16root/g16/bsd/g16.profile		. $g16root/g16/bsd/g16.profile
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	cd $SLURM_SUBMIT_DIR		cd $SLURM_SUBMIT_DIR

	module load gaussian/16-~~SSE4~~		module load gaussian/16-AVX2

	. $g16root/g16/bsd/g16.profile		. $g16root/g16/bsd/g16.profile

Shtsai at 17:36, 27 August 2020

2020-08-27T17:36:58Z

← Older revision		Revision as of 13:36, 27 August 2020
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	=== Version ===		=== Version ===

	09		16

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

	~~Gaussian09~~ (~~g09~~) is installed in ~~/usr/local~~/apps/eb/gaussian and it was installed without TCP-Linda, so it can only use cores within a single node (and you cannot specify %LindaWorkers larger than one). The number		Gaussian16 (g16) is installed in /apps/eb/gaussian and it was installed without TCP-Linda, so it can only use cores within a single node (and you cannot specify %LindaWorkers larger than one). The number
	of threads is not specified by default. Please use the %NProcShared keyword to specify the number of threads to use. Note that in this version of Gaussian, the %NProc directive used in earlier versions is obsolete.		of threads is not specified by default. Please use the %NProcShared keyword to specify the number of threads to use. Note that in this version of Gaussian, the %NProc directive used in earlier versions is obsolete.

	~~'''For AMD processors:'''~~

	Gaussian binaries optimized by AMD processors are installed in /usr/local/apps/eb/gaussian/09-AMD-SSE4a. To use this version of Gaussian, please first load the gaussian/09-AMD-SSE4a module and source g09.profile with

	~~<pre class="gcommand">~~
	~~module load gaussian/09-AMD-SSE4a~~

	~~. $g09root/g09/bsd/g09.profile~~
	~~</pre>~~

	'''For Intel processors:'''		'''For Intel processors:'''

	Gaussian binaries optimized ~~by Intel~~ processors are installed in ~~/usr/local~~/apps/eb/gaussian/~~09-Intel~~-~~SSE4_2~~. To use this version of Gaussian, please first load the gaussian/~~09-Intel~~-~~SSE4_2~~ module and source ~~g09~~.profile with		Gaussian binaries optimized for processors that support SSE4 are installed in /apps/eb/gaussian/16-SSE4. To use this version of Gaussian, please first load the gaussian/16-SSE4 module and source g16.profile with

	<pre class="gcommand">		<pre class="gcommand">
	module load gaussian/09-~~Intel-SSE4_2~~		module load gaussian/16-SSE4

	. $~~g09root~~/~~g09~~/bsd/~~g09~~.profile		. $g16root/g16/bsd/g16.profile
	</pre>		</pre>


	'''Example of a shell script sub.sh to run ~~g09~~ on the batch queue ~~(Intel processors)~~:'''		'''Example of a shell script sub.sh to run g16 on the batch queue:'''


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	#SBATCH --partition=batch		#SBATCH --partition=batch
	#SBATCH --job-name=testgauss		#SBATCH --job-name=testgauss
	#SBATCH --ntasks=4		#SBATCH --ntasks=1
			#SBATCH --cpus-per-task=4
	#SBATCH --time=20:00:00		#SBATCH --time=20:00:00
	#SBATCH --mem=30gb		#SBATCH --mem=30gb
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	cd $SLURM_SUBMIT_DIR		cd $SLURM_SUBMIT_DIR

	module load gaussian/09-~~Intel-SSE4_2~~		module load gaussian/16-SSE4

	. $~~g09root~~/~~g09~~/bsd/~~g09~~.profile		. $g16root/g16/bsd/g16.profile

	~~g09~~ params.com params.log		g16 params.com params.log
	</pre>		</pre>
	where params.com is a sample input parameter file that needs to be replaced by the name of the file you want to use. Other parameters of the job, such as the maximum wall clock time, maximum memory, the number of cores per node, and the job name need to be modified appropriately as well. In this example, the standard output of the ~~g09~~ command will be saved into a file called params.log.		where params.com is a sample input parameter file that needs to be replaced by the name of the file you want to use. Other parameters of the job, such as the maximum wall clock time, maximum memory, the number of cores per node, and the job name need to be modified appropriately as well. In this example, the standard output of the g16 command will be saved into a file called params.log.

	Please set the '''--~~ntasks~~=''' variable to be the same number as the number of threads specified in your parameter file (params.com) with the variable %NProcShared, e.g. %NProcShared=4. Please also request as much memory for the job as you set the %Mem keyword in your parameter file.		Please set the '''--cpus-per-task=''' variable to be the same number as the number of threads specified in your parameter file (params.com) with the variable %NProcShared, e.g. %NProcShared=4. Please also request as much memory for the job as you set the %Mem keyword in your parameter file.

	Submit the job to the queue with		Submit the job to the queue with
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	'''Gaussian scratch files''':		'''Gaussian scratch files''':

	By default ~~g09~~ jobs generate temporary files called Gau-* in the user's home directory, /home/username. The job automatically deletes these files when it completes successfully. However, if the job crashes (or if you delete a running ~~g09~~ job), these files are left in your home directory. Please remove leftover temporary files manually so they do not accumulate in your home directory.		By default g16 jobs generate temporary files called Gau-* in the user's home directory, /home/username. The job automatically deletes these files when it completes successfully. However, if the job crashes (or if you delete a running g16 job), these files are left in your home directory. Please remove leftover temporary files manually so they do not accumulate in your home directory.

	=== Documentation ===		=== Documentation ===
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	Built without TCP-Linda, therefore it can only run within one node.		Built without TCP-Linda, therefore it can only run within one node.

	~~The version~~ for ~~Intel~~ processors is installed in ~~/usr/local/apps/eb/gaussian/09-Intel-SSE4_2~~		Binaries optimized for processors that support SSE4 are installed in /apps/eb/gaussian/16-SSE4

	~~The version for AMD processors is installed in /usr/local~~/apps/eb/gaussian/~~09-AMD~~-~~SSE4a~~


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

Shtsai: /* Description */

2019-01-14T21:29:21Z

Description

← Older revision		Revision as of 17:29, 14 January 2019
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	'''NOTE''': Users are required to sign a license agreement form before being allowed to run this software. Please fill out the [https://uga.teamdynamix.com/TDClient/Requests/ServiceDet?ID=25844 GACRC General Support Form]		'''NOTE''': Users are required to sign a license agreement form before being allowed to run this software. Please fill out the [https://uga.teamdynamix.com/TDClient/Requests/ServiceDet?ID=25844 GACRC General Support Form]
	to check if you have permission to use this software.		to check if you have permission to use this software.

	After you sign the license agreement form and send the signed form to us (or after the course instructor sends your signed form to us) you will be added to the Gaussian group. Then you should be able to run gaussian on this cluster.		After you sign the license agreement form and send the signed form to us (or after the course instructor sends your signed form to us) you will be added to the Gaussian group. Then you should be able to run gaussian on this cluster.


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

Shtsai at 21:29, 14 January 2019

2019-01-14T21:29:04Z

← Older revision		Revision as of 17:29, 14 January 2019
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	to check if you have permission to use this software.		to check if you have permission to use this software.

	After you sign the license agreement form and ~~get~~ added to the Gaussian group~~, please check if there is a directory in /scratch/gtemp with your MyID as its name~~. If you ~~don't see a directory there for you, please fill out the [https://uga.teamdynamix.com/TDClient/Requests/ServiceDet?ID=25844 GACRC General Support Form]~~ to ~~request that one such directory be created for you~~.		After you sign the license agreement form and send the signed form to us (or after the course instructor sends your signed form to us) you will be added to the Gaussian group. Then you should be able to run gaussian on this cluster.

Shtsai: /* Running Program */

2019-01-09T21:20:35Z

Running Program

← Older revision		Revision as of 17:20, 9 January 2019
Line 56:		Line 56:


	'''Example of a shell script sub.sh to run g09 on the batch queue (~~Intelnodes~~):'''		'''Example of a shell script sub.sh to run g09 on the batch queue (Intel processors):'''

Shtsai: /* Running Program */

2019-01-09T21:19:04Z

Running Program

← Older revision		Revision as of 17:19, 9 January 2019
Line 62:		Line 62:
	#!/bin/bash		#!/bin/bash
	#SBATCH --partition=batch		#SBATCH --partition=batch
			#SBATCH --job-name=testgauss
	#SBATCH --ntasks=4		#SBATCH --ntasks=4
	#SBATCH --time=20:00:00		#SBATCH --time=20:00:00
	#SBATCH --mem=30gb		#SBATCH --mem=30gb

	cd $~~HOME/tests/g09/run1~~		cd $SLURM_SUBMIT_DIR

	module load gaussian/09-Intel-SSE4_2		module load gaussian/09-Intel-SSE4_2

Shtsai: Created page with "Category:TeachingCategory:SoftwareCategory:Chemistry === Category === Chemistry === Program On === Teaching === Version === 09 === Author / Distributor ==..."

2019-01-09T21:17:40Z

Created page with "Category:Teaching Category:Software Category:Chemistry === Category === Chemistry === Program On === Teaching === Version === 09 === Author / Distributor ==..."

New page

[[Category:Teaching]][[Category:Software]][[Category:Chemistry]]
=== Category ===

Chemistry

=== Program On ===

Teaching

=== Version ===

09

=== Author / Distributor ===

See http://www.gaussian.com

=== Description ===

Gaussian is a set of programs for performing semi-empirical, density functional theory and ab initio molecular orbital calculations.

'''NOTE''': Users are required to sign a license agreement form before being allowed to run this software. Please fill out the [https://uga.teamdynamix.com/TDClient/Requests/ServiceDet?ID=25844 GACRC General Support Form]
to check if you have permission to use this software.

After you sign the license agreement form and get added to the Gaussian group, please check if there is a directory in /scratch/gtemp with your MyID as its name. If you don't see a directory there for you, please fill out the [https://uga.teamdynamix.com/TDClient/Requests/ServiceDet?ID=25844 GACRC General Support Form] to request that one such directory be created for you.

=== Running Program ===

Also refer to [[Running Jobs on the teaching cluster]].

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

Gaussian09 (g09) is installed in /usr/local/apps/eb/gaussian and it was installed without TCP-Linda, so it can only use cores within a single node (and you cannot specify %LindaWorkers larger than one). The number
of threads is not specified by default. Please use the %NProcShared keyword to specify the number of threads to use. Note that in this version of Gaussian, the %NProc directive used in earlier versions is obsolete.

'''For AMD processors:'''

Gaussian binaries optimized by AMD processors are installed in /usr/local/apps/eb/gaussian/09-AMD-SSE4a. To use this version of Gaussian, please first load the gaussian/09-AMD-SSE4a module and source g09.profile with

<pre class="gcommand">
module load gaussian/09-AMD-SSE4a

. $g09root/g09/bsd/g09.profile
</pre>

'''For Intel processors:'''

Gaussian binaries optimized by Intel processors are installed in /usr/local/apps/eb/gaussian/09-Intel-SSE4_2. To use this version of Gaussian, please first load the gaussian/09-Intel-SSE4_2 module and source g09.profile with

<pre class="gcommand">
module load gaussian/09-Intel-SSE4_2

. $g09root/g09/bsd/g09.profile
</pre>

'''Example of a shell script sub.sh to run g09 on the batch queue (Intelnodes):'''

<pre class="gscript">
#!/bin/bash
#SBATCH --partition=batch
#SBATCH --ntasks=4
#SBATCH --time=20:00:00
#SBATCH --mem=30gb

cd $HOME/tests/g09/run1

module load gaussian/09-Intel-SSE4_2

. $g09root/g09/bsd/g09.profile

g09 params.com params.log
</pre>
where params.com is a sample input parameter file that needs to be replaced by the name of the file you want to use. Other parameters of the job, such as the maximum wall clock time, maximum memory, the number of cores per node, and the job name need to be modified appropriately as well. In this example, the standard output of the g09 command will be saved into a file called params.log.

Please set the '''--ntasks=''' variable to be the same number as the number of threads specified in your parameter file (params.com) with the variable %NProcShared, e.g. %NProcShared=4. Please also request as much memory for the job as you set the %Mem keyword in your parameter file.

Submit the job to the queue with
<pre class="gcommand">
sbatch sub.sh
</pre>

'''Gaussian scratch files''':

By default g09 jobs generate temporary files called Gau-* in the user's home directory, /home/username. The job automatically deletes these files when it completes successfully. However, if the job crashes (or if you delete a running g09 job), these files are left in your home directory. Please remove leftover temporary files manually so they do not accumulate in your home directory.

=== Documentation ===

http://www.gaussian.com

=== Installation ===

Built without TCP-Linda, therefore it can only run within one node.

The version for Intel processors is installed in /usr/local/apps/eb/gaussian/09-Intel-SSE4_2

The version for AMD processors is installed in /usr/local/apps/eb/gaussian/09-AMD-SSE4a

=== System ===
64-bit Linux