This example runs a geometry calculation using the Hartree-Fock method and 3-21G basis set on Cr hexacarbonyl. Normal termination of Gaussian 09 at Tue May 18 14:28:36 2010. Job cpu time: 0 days 0 hours 0 minutes 10.9 seconds.įile lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 If the job runs successfully the slurm output file should be empty and water09.log will end in lines similar to the following: Note that the script specifies that the Gaussian input file is located in the file "", which should contain the following lines: # copy results back to directory from which the job was submitted Note that the script includes the command to load the Gaussian module as pointed out previously. The sample script below includes a request for one processor in a single compute node and imposes a limit of 1 hour of wall time. ![]() To run a Gaussian batch job on the cluster, you need to create a slurm script for it.
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