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:
#Ssh gaussian software serial#
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.