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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.
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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.
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HOWTO: Connect to OSC services using OSC Connect.HOWTO: Collect performance data for your program.
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Other workarounds exist contact for details.
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The most obvious alternative to TMPDIR is PFSDIR, in which case the commands are While an investigation is ongoing, a simple workaround is to avoid putting the Gaussian internal files on TMPDIR. For these jobs %mem may not be critical, i.e., these jobs may not be big memory jobs per se it is the disk usage that causes the OOM known examples of this case are large ONIOM calculations. 363000 Known Issues Out of Memory Problems for Large TMPDIR Jobsįor some Gaussian jobs, the operating system will start swapping and may trigger the out of memory (OOM) killer because of memory consumption by the local filesystem (TMPDIR) cache. chk #b3lyp / 6 - 31 G ( d ) opt methane B3LYP / 6 - 31 G ( d ) opt freq 0, 1 C 0. %mem = 8 gb %CPU = 0 - 47 %GPUCPU = 0 = 0 %chk = methane. # SLURM_SUBMIT_DIR refers to the directory from which the job was submitted.Ī sample input file for GPU on Pitzer is as follows: %nproc =48 You may adjust the numbers per your need.Ĭp -p input.log *.chk $SLURM_SUBMIT_DIR Running Gaussian jobs with GPUĪ sample batch script for GPU on Owens is as follows: Which gives you 40 cores ( -n 40) with 1 hour ( -t 1:00:00). To load the default version of the Gaussian module which initalizes your environment for Gaussian, use module load gaussian. This simple batch script demonstrates the important points: users/appl/srb/workshops/compchem/gaussian/
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You may adjust the numbers per your need.Ī batch script can be created and submitted for a serial or parallel run. You can create the batch script using any text editor you like in a working directory on the system of your choice. Sample batch scripts and Gaussian input files are available here: To execute Gaussian, simply run the Gaussian binary (g16 or g09) with the input file on the command line: To select a particular software version, use module load gaussian/version. For example, use module load gaussian/g09e01 to load Gaussian version g09e01 on Owens.