Gaussian is the most popular general purpose electronic structure program. Recent versions can perform density functional theory, Hartree-Fock, Möller-Plesset, coupled-cluster, and configuration interaction calculations among others. Geometry optimizations, vibrational frequencies, magnetic properties, and solution modeling are available. It performs well as black-box software on closed-shell ground state systems.
The XDMoD tool at xdmod.osc.edu can be used to get an overview of how accurate the requested wall-time of jobs are with the actual wall-time of jobs.
The requested wall-time is the amount of time that one wants to reserve resources.
#PBS -l walltime=xx:xx:xx
The actual walltime is how long the job held the reserved resources before completing. It will be related to one in the job output file with filename
This documentation describes how to install tensorflow package locally in your $HOME space.
Load python module
module load python/3.6-conda5.2
Clone python installation to local directory
Three alternative create commands are listed. These cover the most common cases:
conda create -n local --clone="$PYTHON_HOME"
This will clone the entire python installation to ~/envs/local directory. The process will take several minutes.