Difference between revisions of "HowTo:gaussian"

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== Gaussian ==
  
−
Gaussian is arguably the most commonly used computational quantum-chemistry program. It offers a wide range of features on the field of computational chemistry, ranging from atomic and molecular structure to thermochemical computations. [http://www.gaussian.com/g_prod/g09b.htm A list of these features can be found here.]
+
Gaussian is arguably the most commonly used computational quantum-chemistry program. It offers a wide range of features on the field of computational chemistry, ranging from atomic and molecular structure to thermochemical computations. [[HowTo:gaussian:release|See these release notes for features.]]
  
−
== Features ==
+
'''Important:''' Like other software packages, Gaussian is available on both the current "SW" production cluster and the new "Frontenac" platform. Here we document both. If you don't know which of the two platforms you are currently using, it is likely the "SW cluster".
  
−
Gaussian does electronic-structure calculations and standard quantum chemical calculations. Among the methods available are simple molecular mechanics (such as Amber force field), semi-empirical methods (such as CNDO), Hartree-Fock (restricted and unrestricted), MPn (Mollar-Plesset perturbation theory of order n=2,3,4), CI (Configuration-Interaction), CC (Coupled-Cluster), Multi-configurational SCF (such as CAS-SCF) and various DFT (Density-Functional Theory) methods. Specific to Gaussian are high-accuracy energy methods (G2, CBS). It can be used to obtain electronic properties, molecular geometries, vibrational frequencies, orbitals, reaction profiles, and much more. [http://www.gaussian.com/g_prod/g09b.htm Check out the capabilities here].
+
{|  style="border-spacing: 8px;"
 +
| valign="top" width="50%" style="padding:1em; border:1px solid #aaaaaa; background-color:#e1eaf1; border-radius:7px" |
 +
=== Features ===
  
−
== Location of the program ==
+
Gaussian does electronic-structure calculations and standard quantum chemical calculations. Among the methods available are simple molecular mechanics (such as Amber force field), semi-empirical methods (such as CNDO), Hartree-Fock (restricted and unrestricted), MPn (Mollar-Plesset perturbation theory of order n=2,3,4), CI (Configuration-Interaction), CC (Coupled-Cluster), Multi-configurational SCF (such as CAS-SCF) and various DFT (Density-Functional Theory) methods. Specific to Gaussian are high-accuracy energy methods (G2, CBS). It can be used to obtain electronic properties, molecular geometries, vibrational frequencies, orbitals, reaction profiles, and much more.  [[HowTo:gaussian:release|Check out the capabilities here.]]
  
−
The program resides in '''/opt/gaussian''' and is called (you guessed it) g09. We also maintain copies of previous releases of Gaussian, namely '98 and '03. These are located in /opt/gaussian/g98 and /opt/gaussian/g03, respectively. Their usage is completely equivalent to the one of Gaussian'09 described in this FAQ.
+
=== Location of the program and setup ===
  
−
In the program directory, there is a series of test jobs, which are very useful to get an idea of how to perform specific types of calculations. The source code of Gaussian is not publicly accessible since Gaussian is a licensed product. However, Gaussian grants the permission to alter the code under certain conditions. If you want to do so, [[Contacts:UserSupport|contact HPCVL]] to learn more. You are '''not''' allowed to copy the executable or any part of the distribution onto your local machine.
+
The program resides in '''/global/software/gaussian'''. Multiple versions and revisions of the program are located in different sub-directories. The name of the root executable is '''g16'''.
  
−
== How do I set up my environment for Gaussian? ==
+
The source code of Gaussian is not publicly accessible since Gaussian is a licensed product. However, Gaussian grants the permission to alter the code under certain conditions. If you want to do so, contact us to learn more. You are '''not''' allowed to copy the executable or any part of the distribution onto your local machine.
  
−
The usepackage system has an entry for Gaussian 09 (and other ones for Gaussian '98 and '03). All you need to do is type
+
On Frontenac, we are using the '''module''' (lmod) system to set up Gaussian. This means that typing
  
−
: use g09
+
<pre> module load gaussian </pre>
  
−
and the proper changes will be made. You can also put this command into your setup files.
+
is automatically adding all required settings to your shell set-up.
  
−
Note that the setting of the environment variable GAUSS_SCRDIR is necessary to redirect the temporary files that Gaussian creates to the proper scratch space. This is done automatically if you apply the use command. Also note that if for some reason Gaussian does not terminate normally (e.g. a job gets cancelled), it leaves behind large "scratch files" which you may have to delete occasionally. To check if such files exist, type
+
== Scratch files ==
  
−
: ls -lt /scratch/hpcxxxx
+
One of the settings is the environment variable '''GAUSS_SCRDIR''' which is required to redirect the temporary files that Gaussian uses to the proper scratch space, presently
  
−
where xxxx stands for the numbers in your username. Once you have determined that the scratch files are no longer needed, you can delete them by typing
+
<pre>
 +
export GAUSS_SCRDIR=/global/scratch/hpcXXXX
 +
</pre>
  
−
: rm /scratch/hpcxxxx/Gau-*
+
where hpcXXXX stands for your username. If for some reason Gaussian does not terminate normally (e.g. a job gets cancelled), it leaves behind large '''scratch files''' which you may have to delete manually. To check if such files exist, type
  
−
where, again, xxxx needs to be replaced by the numbers in your username. Cleaning up the scratch space is the user's responsibility and cannot be done by the system administrator. If scratch space does not get cleaned up regularly, it can cause jobs to terminate, and much work to be lost. Please do it.
+
<pre>
 +
$ ls $GAUSS_SCRDIR
 +
Gau-88477.chk  Gau-88477.int  Gau-88477.skr 
 +
Gau-88477.d2e  Gau-88477.rwf 
 +
</pre>
  
−
== How do I run Gaussian? ==
+
Once you have determined that the scratch files are no longer needed (because the program that used them is not running any more), you can delete them by typing
  
−
To run Gaussian on HPCVL clusters, you have to belong to a '''user group "g98"''' (it's called that for historical reason, but it applies to all versions of Gaussian). You will be entered into the group list when you have read our license agreement and [http://www.hpcvl.org/sites/default/files/gaussian-statement.pdf signed a statement] that you have done so.
+
<pre>
 +
$ rm $GAUSS_SCRDIR/Gau-*
 +
$ ls $GAUSS_SCRDIR
 +
$
 +
</pre>
  
−
Given the complexity of the underlying methods, Gaussian is very simple to use. A given calculation is performed by preparing an input file, piping it to the standard input of the program g09, and catching the standard output in a log-file. We suggest you use the "extension" .g09 for input files and .log for the results.
+
Cleaning up the scratch space is the user's responsibility. If it is not done regularly, it can cause jobs to terminate, and much work to be lost.
 +
|}
 +
{|  style="border-spacing: 8px;"
 +
| valign="top" width="50%" style="padding:1em; border:1px solid #aaaaaa; background-color:#f7f7f7; border-radius:7px" |
  
−
Interactively, the command line to invoke Gaussian is thus:
+
== Running Gaussian from a command line==
  
−
: g09 < test.g09 >test.gout &
+
To run Gaussian on our systems, you have to belong to a '''user group g98''' (it's called that for historical reason, but it applies to all versions of Gaussian). You need to read our license agreement and [https://info.cac.queensu.ca/wiki/files/cac-gaussian-statement.pdf signed a statement] to be included in this user group. Once you are, you can access the executables.
  
−
The ampersand "&" submits the job into the background, so it doesn't block your terminal. This will only work if you are a member of the g98 group and have set the environment correctly (see previous question). Note that the '''interactive execution of Gaussian is only meant for test runs'''.
+
A computation is performed by preparing an input file and pipe it to standard input of the program '''g16'''. Standard output should be caught in a log-file. We suggest you use the '''extensions''' ''.g16 for input'' files and ''.log for results''.
  
−
Gaussian input files have to be set up according to a scheme that is explained in the "User's Reference". It is impossible to give an outline here. The program uses the concept of keywords to describe the method used, the molecule to be described, and the conditions for the calculation (such as basis sets). Sample files can be found in /opt/gaussian/g09/bsd/logs.
+
Interactively, the command line to invoke Gaussian is thus:
  
−
Note that it is absolutely essential to have a good idea about the size and complexity of your calculations before you start a Gaussian job. Many of the methods mentioned above have terrible scaling properties, i.e. the computational cost grows very quickly with the number of electrons, degrees of freedom, or number of basis functions used. We suggest you start with a small basis set and a cheap method, and then slowly increase those parameters.
+
<pre> g16 < test.g16 >test.gout </pre>
  
−
== How do I submit parallel Gaussian jobs? ==
+
This will only work if you are a member of the g98 group and have set the environment correctly. Note that the '''interactive execution of Gaussian is only meant for test runs'''.
  
−
If you want to run Gaussian on several processors (which is encouraged, since this is a multi-processor machine) on HPCVL, you have to include a line like this in your input file:
+
Gaussian input files are explained in the "User's Reference". It is impossible to give an outline here. Here is a small sample input file for test purposes:
  
−
: %nproc=''number_of_processors''
+
<pre>
 +
%mem=512MB
 +
#B3LYP/6-31G* opt
  
−
where ''number_of_processors'' is exactly what it says, in your input file for the job you are running (see below).
+
Test calculation
  
−
For production jobs, especially involving multiple processes, '''you must submit a Gaussian job script to our load-balancing software Grid Engine''' (see our [[FAQ:SGE|SGE FAQ]] for details). This is mandatory. This script requires that the environment was previously set up properly, and that you are a g98 group member.
+
0 1
 +
H1
 +
O2 H1 R
 +
H3 O2 R H1 A
 +
 
 +
R 1.1
 +
A 107.
  
−
Here is a sample of what such a script may look like:
 
−
<pre>
 
−
#! /bin/bash
 
−
#$ -S /bin/bash
 
−
#$ -cwd
 
−
#$ -V
 
−
#$ -M hpcXXXX@localhost
 
−
#$ -m be
 
−
#$ -o STD.out
 
−
#$ -e STD.err
 
−
#$ -pe gaussian.pe 12
 
−
. /opt/gaussian/setup.sh
 
−
g09 < sample.g09 > sample.log
 
 
</pre>
 
</pre>
  
−
In this script, you need to specify your email address for notifications. This is done with the "#$ -M" line. We suggest to use "hpcXXXX@localhost" where hpcXXXX has to be replaced by your actual username. Then place a file ".forward" containing your actual email address into your home directory. This way no-one can see your email address.  
+
'''Important:''' Since Gaussian has recently moved from Solaris to Linux, the above command will work only on the Linux login node '''swlogin1''', not (as before) on the Solaris-based sflogin0.
  
−
The "-o" and "-e" lines are used to tell the system where to write "standard output" and "standard error", which is stuff that would normally be written to the screen.
+
'''Note:''' It is absolutely essential to have a good idea about the size and complexity of your calculations before you start a Gaussian job. Many of the methods mentioned above have terrible scaling properties, i.e. the computational cost grows very quickly with the number of electrons, degrees of freedom, or number of basis functions used. We suggest you start with a small basis set and a cheap method, and then slowly increase those parameters.
  
−
Gaussian offers the opportunity to execute major portions of the code on multiple processors. For our servers, this feature is implemented through shared-memory programming. The %Nprocs line in the input file causes Gaussian to use up to number_of_processors CPU's in the calculation. However, it is not acceptable to start a job like this on the standard serial GridEngine queue for production jobs. Therefore, your SGE script must include the lines
+
=== Submitting (parallel) Gaussian jobs ===
  
−
: #$ -pe gaussian.pe ''number of processes''
+
If you want to run Gaussian on several processors on our machines, you have to include a line in your input file:
−
: . /opt/gaussian/setup.sh
+
  
−
where ''number of processes'' has to be replaced by the actual number, and has to be identical with the number appearing in the input file. Using this will assure that the GridEngine knows how many processors are used, and will allocate resources accordingly. This way your parallel job will scale reasonably well since you work on dedicated processors without over-subscription.
+
<pre>%nproc=8</pre>
  
−
Note that we are using a special parallel environment "gaussian.pe" for Gaussian submissions. This will schedule all Gaussian jobs to a dedicated node. The line that sources in "setup.sh" redirects I/O from/to scratch files to a fast local disk. This greatly increases Gaussian performance in some cases and automatically removes scratch file when they are not needed anymore.
+
where we assume that you want to use 8 processors (cores, threads).
  
−
'''Important''': Please do not use any PE other than gaussian.pe for Gaussian job submissions and make sure you include the "setup.sh" line.
+
'''It is mandatory to submit a Gaussian job script through our scheduling software'''.
  
−
The script (let's call it g09.sh) is submitted by the qsub command:
+
==== On Frontenac ====
  
−
: qsub g09.sh
+
On Frontenac, you need to submit your Gaussian parallel production job through the SLURM scheduler (see our [[SLURM|Scheduler Help File]] for details).
 +
This is done in the form of a script file. Here is a "bare bones" sample:
 +
 
 +
<pre>
 +
#!/bin/bash
 +
#SBATCH --job-name=Gaussian_test
 +
SBATCH --mail-type=ALL
 +
#SBATCH --mail-user=myEmail@whatever.com
 +
#SBATCH --output=STD.out
 +
#SBATCH --error=STD.err
 +
#SBATCH --nodes=1
 +
#SBATCH --ntasks=1
 +
#SBATCH --cpus-per-task=8
 +
#SBATCH --time=30:00
 +
#SBATCH --mem=1000
 +
module load gaussian
 +
export GAUSS_SCRDIR=$TMPDIR
 +
g16 < test.g16 > test.log
 +
</pre>
  
−
This must be done from the working directory, i.e. the directory that contains the input file and is supposed to contain the output. Also, we assume you are properly set up for Gaussian usage before submitting the script, for instance by typing "use g09".
+
* The "module" line makes sure the necessary setup is done.
 +
* Email notifications are set up in the "--mail-type" and "--mail-user lines". We suggest "hpcXXXX@localhost" (hpcXXXX stands for the username). Place a file '''.forward''' containing your actual email address into your home directory. 
 +
* The '''--ooutput''' and '''--error''' lines are used to tell the system where to write "standard output" and "standard error", i.e. the screen output.
 +
* The '''--ntasks''' and '''--nodes''' options are kept at 1 and indicate that only one main process is running on a single node.
 +
* The '''--cpus-per-task''' line specifies the number of cores the scheduler will allocate (4 in this example). It is crucial to choose the same number as specified in the '''%nrocs=''' line of the input file.
 +
* The "export" line resets the scratch space to a temporary directory that is created at run time. This ensures that left-over scratch files are erased if the program terminates.
  
−
There is an easier way to do this: We are supplying a small perl script called '''GaussSubmit''' that can be called directly, and will ask a few basic questions, such as the name for the job to be submitted and the number of processes to be used in the job. Simply type
+
The script (let's call it g16.sh) is submitted by the sbatch command:
  
−
: GaussSubmit
+
<pre>sbatch g16.sh</pre>
  
−
and answer the questions. The script expects a Gaussian input file with "file extension" .g09 to be present and will do everything else automatically. This is meant for simple Gaussian job submissions. More complex job submissions are better done manually.
+
|}
 +
{|  style="border-spacing: 8px;"
 +
| valign="top" width="50%" style="padding:1em; border:1px solid #aaaaaa; background-color:#e1eaf1; border-radius:7px" |
  
−
== How is Gaussian licensed? ==
+
== Migration from SW cluster to Frontenac ==
  
−
Gaussian is a licensed program. The license held by HPCVL is limited to the HPCVL-operated computers at our main site. That means that any user of HPCVL can use the program on our machines (but nowhere else), whether they are located at Queen's or not.
+
The following is a list of differences concerning Gaussian usage on the SW cluster vs the new Frontenac cluster. The main impact comes from the different scheduler.
  
−
HPCVL requires users of Gaussian to [http://www.hpcvl.org/sites/default/files/gaussian-statement.pdf sign a statement] in which they state that they are informed about the [http://www.hpcvl.org/sites/default/files/g09-licence.pdf terms of the license] to be included in the Gaussian user group named "g98". Please fax the completed statement to (613) 533-2015 or scan/email to [mailto:admin@hpcvl.org admin@hpcvl.org].
+
{| class="wikitable" style="float:left; margin-right: 25px;"
 +
!colspan="3"| '''Changes when migrating from SW cluster (SGE) to Frontenac (SLURM)'''
 +
|-
 +
|
 +
|'''SW (swlogin1)'''
 +
|'''Frontenac (caclogin01)'''
 +
|-
 +
| '''Version'''
 +
| g16 (rev. A03)
 +
| g16 (rev. B01)
 +
|-
 +
| '''Scheduler'''
 +
| Sun Grid Engine (SGE)
 +
| SLURM
 +
|-
 +
| '''GUI available'''
 +
| no
 +
| no
 +
|-
 +
| '''Queue specification <br> in submit script'''
 +
| none
 +
| none
 +
|-
 +
| '''Login node for <br> submission'''
 +
| swlogin1
 +
| caclogin02
 +
|-
 +
| '''Setup command'''
 +
| use gaussian
 +
| module load gaussian
 +
|}
  
−
== Where can I get more detailed information? ==
+
== Licensing ==
  
−
This is the most important question treated here. To learn the basics about Gaussian input and output, refer to the [http://www.gaussian.com/g_tech/g_ur/g09help.htm Gaussian 09 User's Reference]. For templates, and to get many examples, check out /opt/gaussian/g09/bsd/examples.
+
Gaussian is a licensed program. The license held by the Centre for Advanced Computing is limited to our computers at our main site. That means that any of our users can use the program on our machines (but nowhere else), whether they are located at Queen's or not.
  
−
There is a [http://www.gaussian.com Gaussian web page with lots of information]. Gaussian also operates a help line for licensed users. Send email to [mailto:help@gaussian.com help@gaussian.com], but don't expect the answer to come too quick, they get a lot of requests.
+
We require users of Gaussian to [https://info.cac.queensu.ca/wiki/files/cac-gaussian-statement.pdf sign a statement] in which they state that they are informed about the [http://www.hpcvl.org/sites/default/files/g09-licence.pdf terms of the license] to be included in the Gaussian user group named "g98". Please fax the completed statement to (613) 533-2015 or scan/email to [mailto:cac.admin@queensu.ca cac.admin@queensu.ca].
  
−
For hardcore computational chemists, there is the "Gaussian 09 Programmer's Reference" and the IOPs Reference which are useful if you want to tinker with default settings and internal parameters, or even want to write some subroutines of your own. These [http://www.gaussian.com/g_prod/books.htm can be purchased from Gaussian Inc.].
+
== Where can I get more detailed information ? ==
  
−
Yoiu can also send [mailto:help@hpcvl.org|email to help@hpcvl.org] or [[Contacts:UserSupport|contact one of our user support folks directly]].
+
* To learn the basics about Gaussian input and output, refer to the [http://www.gaussian.com/g_tech/g_ur/g09help.htm Gaussian 16 User's Reference].
 +
* For templates, and to get many examples, check out /opt/gaussian/g09/bsd/examples.
 +
* The [http://www.gaussian.com Gaussian web page] contains a lot of information.
 +
* For hardcore computational chemists, there is the [http://gaussian.com/iops/ Gaussian IOPs Reference], useful if you want to tinker with default settings and internal parameters.
 +
* These [http://www.gaussian.com/g_prod/books.htm can be purchased from Gaussian Inc.].
 +
* '''Send [mailto:cac.help@queensu.ca|email to cac.help@queensu.ca]'''. We're happy to help.
 +
|}

Latest revision as of 17:25, 21 August 2023

Gaussian

Gaussian is arguably the most commonly used computational quantum-chemistry program. It offers a wide range of features on the field of computational chemistry, ranging from atomic and molecular structure to thermochemical computations. See these release notes for features.

Important: Like other software packages, Gaussian is available on both the current "SW" production cluster and the new "Frontenac" platform. Here we document both. If you don't know which of the two platforms you are currently using, it is likely the "SW cluster".

Features

Gaussian does electronic-structure calculations and standard quantum chemical calculations. Among the methods available are simple molecular mechanics (such as Amber force field), semi-empirical methods (such as CNDO), Hartree-Fock (restricted and unrestricted), MPn (Mollar-Plesset perturbation theory of order n=2,3,4), CI (Configuration-Interaction), CC (Coupled-Cluster), Multi-configurational SCF (such as CAS-SCF) and various DFT (Density-Functional Theory) methods. Specific to Gaussian are high-accuracy energy methods (G2, CBS). It can be used to obtain electronic properties, molecular geometries, vibrational frequencies, orbitals, reaction profiles, and much more. Check out the capabilities here.

Location of the program and setup

The program resides in /global/software/gaussian. Multiple versions and revisions of the program are located in different sub-directories. The name of the root executable is g16.

The source code of Gaussian is not publicly accessible since Gaussian is a licensed product. However, Gaussian grants the permission to alter the code under certain conditions. If you want to do so, contact us to learn more. You are not allowed to copy the executable or any part of the distribution onto your local machine.

On Frontenac, we are using the module (lmod) system to set up Gaussian. This means that typing 

 module load gaussian

is automatically adding all required settings to your shell set-up.

Scratch files

One of the settings is the environment variable GAUSS_SCRDIR which is required to redirect the temporary files that Gaussian uses to the proper scratch space, presently 

export GAUSS_SCRDIR=/global/scratch/hpcXXXX

where hpcXXXX stands for your username. If for some reason Gaussian does not terminate normally (e.g. a job gets cancelled), it leaves behind large scratch files which you may have to delete manually. To check if such files exist, type 

$ ls $GAUSS_SCRDIR
Gau-88477.chk  Gau-88477.int  Gau-88477.skr  
Gau-88477.d2e  Gau-88477.rwf

Once you have determined that the scratch files are no longer needed (because the program that used them is not running any more), you can delete them by typing 

$ rm $GAUSS_SCRDIR/Gau-*
$ ls $GAUSS_SCRDIR
$

Cleaning up the scratch space is the user's responsibility. If it is not done regularly, it can cause jobs to terminate, and much work to be lost.

Running Gaussian from a command line

To run Gaussian on our systems, you have to belong to a user group g98 (it's called that for historical reason, but it applies to all versions of Gaussian). You need to read our license agreement and signed a statement to be included in this user group. Once you are, you can access the executables.

A computation is performed by preparing an input file and pipe it to standard input of the program g16. Standard output should be caught in a log-file. We suggest you use the extensions .g16 for input files and .log for results.

Interactively, the command line to invoke Gaussian is thus: 

 g16 < test.g16 >test.gout

This will only work if you are a member of the g98 group and have set the environment correctly. Note that the interactive execution of Gaussian is only meant for test runs.

Gaussian input files are explained in the "User's Reference". It is impossible to give an outline here. Here is a small sample input file for test purposes: 

%mem=512MB
#B3LYP/6-31G* opt

Test calculation

0 1
H1
O2 H1 R
H3 O2 R H1 A

R 1.1
A 107.

Important: Since Gaussian has recently moved from Solaris to Linux, the above command will work only on the Linux login node swlogin1, not (as before) on the Solaris-based sflogin0.

Note: It is absolutely essential to have a good idea about the size and complexity of your calculations before you start a Gaussian job. Many of the methods mentioned above have terrible scaling properties, i.e. the computational cost grows very quickly with the number of electrons, degrees of freedom, or number of basis functions used. We suggest you start with a small basis set and a cheap method, and then slowly increase those parameters.

Submitting (parallel) Gaussian jobs

If you want to run Gaussian on several processors on our machines, you have to include a line in your input file: 

%nproc=8

where we assume that you want to use 8 processors (cores, threads).

It is mandatory to submit a Gaussian job script through our scheduling software.

On Frontenac

On Frontenac, you need to submit your Gaussian parallel production job through the SLURM scheduler (see our Scheduler Help File for details). This is done in the form of a script file. Here is a "bare bones" sample: 

#!/bin/bash
#SBATCH --job-name=Gaussian_test
SBATCH --mail-type=ALL
#SBATCH --mail-user=myEmail@whatever.com
#SBATCH --output=STD.out
#SBATCH --error=STD.err
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=8
#SBATCH --time=30:00
#SBATCH --mem=1000
module load gaussian
export GAUSS_SCRDIR=$TMPDIR
g16 < test.g16 > test.log
  • The "module" line makes sure the necessary setup is done.
  • Email notifications are set up in the "--mail-type" and "--mail-user lines". We suggest "hpcXXXX@localhost" (hpcXXXX stands for the username). Place a file .forward containing your actual email address into your home directory.
  • The --ooutput and --error lines are used to tell the system where to write "standard output" and "standard error", i.e. the screen output.
  • The --ntasks and --nodes options are kept at 1 and indicate that only one main process is running on a single node.
  • The --cpus-per-task line specifies the number of cores the scheduler will allocate (4 in this example). It is crucial to choose the same number as specified in the %nrocs= line of the input file.
  • The "export" line resets the scratch space to a temporary directory that is created at run time. This ensures that left-over scratch files are erased if the program terminates.

The script (let's call it g16.sh) is submitted by the sbatch command: 

sbatch g16.sh

Migration from SW cluster to Frontenac

The following is a list of differences concerning Gaussian usage on the SW cluster vs the new Frontenac cluster. The main impact comes from the different scheduler.

Changes when migrating from SW cluster (SGE) to Frontenac (SLURM)
SW (swlogin1) Frontenac (caclogin01)
Version g16 (rev. A03) g16 (rev. B01)
Scheduler Sun Grid Engine (SGE) SLURM
GUI available no no
Queue specification
in submit script 		none none
Login node for
submission 		swlogin1 caclogin02
Setup command use gaussian module load gaussian

Licensing

Gaussian is a licensed program. The license held by the Centre for Advanced Computing is limited to our computers at our main site. That means that any of our users can use the program on our machines (but nowhere else), whether they are located at Queen's or not.

We require users of Gaussian to sign a statement in which they state that they are informed about the terms of the license to be included in the Gaussian user group named "g98". Please fax the completed statement to (613) 533-2015 or scan/email to cac.admin@queensu.ca.

Where can I get more detailed information ?

Retrieved from ‘https://info.cac.queensu.ca/wiki/index.php?title=HowTo:gaussian&oldid=2628’