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1. GAUSSIAN SOFTWARE AND COMPARE WITH OTHER SIMILAR SOFTWARES SERIAL
2. GAUSSIAN SOFTWARE AND COMPARE WITH OTHER SIMILAR SOFTWARES MANUAL
3. GAUSSIAN SOFTWARE AND COMPARE WITH OTHER SIMILAR SOFTWARES CODE

If you are not using modules yet, pleaseĬonsider changing to do so if not come talk to Anita for assistance.Sometimes I get interesting questions that don’t quite fit into any of the existing topics already discussed within the blog and my obsessive/compulsive nature tells me that getting this questions in a random part/page/post of the blog doesn’t look quite neat either. Alternately, if you use modules you would need to set via module load gaussian09.Īn example SLURM script may be obtained form the directory /uufs//sys/pkg/gaussian09/etc/ . You will need this even if your normal shell is bash, as Gaussian requires a csh to Therefore you must have this file in your home directory. (need to uncomment line source /uufs//sys/pkg/gaussian09/EM64T/etc/g09.csh in each cluster section). The gaussian09 environmental variables as set in the. In order for to successfully run G09 or GV jobs interactively you need to to be using This limit is based on a line length limit, and is between 8-12 nodes,ĭepending on the length of the cluster name. This change has also caused a limitation in the number of nodes that can be used (at

Instead, in the PBS scriptĪ file containing the list of nodes in the proper format called Default.Route is created. The method to specify the use of multiple nodes This number should agree with the ppn value set in There are two levels of parallelization in Gaussian: shared memory and distributed.Īs all of our compute nodes have multiple cores per node, you will ALWAYS set %nprocs Ember and ash nodes have 24GB, and Kingspeak 64GB lonepeak nodes have either Your job will have problems, possibly die, and in some cases cause the node to goĭown. Total available memory on the nodes you will be using for the operating system. When determining a value for the %mem variable, please allow at least 64 MB of the The files created by the program are very large. Please note that it is important that you use scratch space for file storage during # at the beginning of the keyword line in the input file with a #p) Timing differences are easiest to see if you use the p printing option (replace the Timing differences before submitting a job that uses 4, 8 or even more nodes. Nature of the runs by running a test job on both 1 and 2 nodes and looking for the You can request access to the long queue on a case by case basis in order to be ableĪs always, when running a new type of job, it is best that you first test the parallel

GAUSSIAN SOFTWARE AND COMPARE WITH OTHER SIMILAR SOFTWARES SERIAL

To run non-restartable serial jobs that will take longer than the queue time limits, The FMM, where n is the number of atoms in order to run these cases in a parallel You no longer need to use Int=FMMNAtoms=n to turn off the use of With larger cases (more than 60 unique, non-symmetry related atoms) not running parallel The general rule is that SCF/DFT/MP2 energies and optimizations as well as SCF/DFTįrequencies scale well when run on multiple nodes. If you have any questions concerning this, please contact Anita Orendt at addition, in order to use Gaussian09 you must be in the gaussian users group. The development of computational algorithms that may compete with those of Gaussian

GAUSSIAN SOFTWARE AND COMPARE WITH OTHER SIMILAR SOFTWARES CODE

The source code cannot be used or accessed by any individual involved in Of Gaussian 09 with their competitors' products (i.e. NO use of this program to compare the performance NO commercial development or application in software being developed forĬommercial release is permitted. IMPORTANT NOTE: The licensing agreement with Gaussian allows for the use of this program ONLY forĪcademic research purposes and only for research done in association with the University The user's guide is also available online at the Gaussian web site.

GAUSSIAN SOFTWARE AND COMPARE WITH OTHER SIMILAR SOFTWARES MANUAL

A user's guide and a programmer's reference manual are available from Gaussian and Please direct questions regarding Gaussian to the Gaussian developers.

NOTE- Gaussian09 has been replaced by Gaussian 16 in early 2017