- #Gaussian software and compare with other similar softwares how to
- #Gaussian software and compare with other similar softwares serial
#SBATCH -ntasks) with the Gaussian Link 0 commands ( e.g. When using your own batch scripts, please take extra care to always match the sbatch options ( e.g. From the command line using our utility called sgausbatch.You can start Gaussian jobs in several ways:
We have so far not observed any significant performance benefits from using %CPU compared with using %NProcShared, however do your own benchmarking to see if there are any benefits for your jobs. For example, if you specify %CPU=0,1,2,3,4,5 and allocate six cores for the job, then the NSC run time wrapper will change this list at run time to exactly the cores that were allocated by Slurm for your job. If your job allocation is less than one whole compute node, then the NSC run time wrapper will change the %CPU core list to the list of actually allocated cores. Note: Unless you allocate a whole compute node, you cannot control which cores you get access to. The default is to start one worker per node! What matters is the number of nodes in the list and the number of workers to start for each node. It doesn't really matter what you call the nodes in the node list, so just use simple dummy names like node1, node2, etc. However, as you cannot know the real node names when you setup and submit the job, NSC has a run time wrapper that translates a dummy list into a corresponding list with real node names.Įxample Link 0 command settings for a Linda parallel job running on two compute nodes: %LindaWorkers=node1,node2 are the number of workers to start on respective compute node. are names of the compute nodes that the Linda workers should run on and n1, n2, etc. This command has the following syntax: %LindaWorkers=node1 ] … To start Linda parallel jobs, you should now use the %LindaWorkers Link 0 command. 32 cores): 32 * 2450 MB = 78400 MBĮxample 3 - memory specification for a job using one memory fat Tetralith compute node ( i.e. Hence, we get the following Link 0 command settings: %NProcShared=16Įxample 2 - memory specification for a job using one normal Tetralith compute node ( i.e. Memory fat Tetralith compute nodes: cores * 9830 MB ExamplesĮxample 1 - memory specification for a job using 16 cores on a normal Tetralith compute node: 16 * 2450 MB = 39200 MB Normal Tetralith compute nodes: cores * 2450 MB Note: On Triolith the defaults were set for utilizing one whole compute node per job. For parallel jobs, you need to explicitly specify %Mem and %NProcShared (or %CPU), as well as %LindaWorkers if you are running large multi-node Gaussian jobs.
#Gaussian software and compare with other similar softwares serial
These settings are suitable for small serial ( i.e. We use the following default settings for the installations on Tetralith/Sigma: Setting Gaussian run scripts from Triolith should also work on Tetralith after the module load line has been updated with a new module name. " to search for all possible modules matching any of the "keys". Use "module spider" to find all possible modules. Gaussian/recommendation (D) Gaussian/16.B.01-avx2-nsc1-bdist Use the module avail gaussian command to find available Gaussian installations: $ module avail Gaussian There is a command line utility ( sgausbatch) for easy generation and submission of Gaussian run scripts.Jobs can be submitted directly from GaussView.There are no separate modules for GaussView.Specifying Linda parallel jobs are different.We use other default settings in the installations.These are the most important differences regarding Gaussian compared with Triolith: Important differences compared with Triolith Please contact NSC Support (support at nsc dot liu dot se) if you have any questions or problems. If you suspect that you have found a bug in Gaussian, then please contact NSC, so we can investigate and submit a bug report to Gaussian, Inc. We can, for example, help with setting up scripts for running your jobs and help with trouble shooting if you experience issues with running your jobs.
#Gaussian software and compare with other similar softwares how to
Homepage: NSC can help you with how to run your Gaussian jobs and to some extend help you with how to set up your Gaussian jobs. Gaussian is a versatile program for electronic structure modelling. Using Gaussian & GaussView on Tetralith and Sigma
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