Editing TeraChem (section)

== Output files ==

TeraChem creates an output file called name.out, it contains important information about energies, cycles convergence... but it does not contain the optimized geometry of optimizations or MD, nor the MO, ... this information can be found in the files included in the directory scr.

* In the 4 GPUs machines, the full directory /scr/ is copied from the /scratch/ to your home directory, moving the /scr/ to name.scr.

* In the 8 GPUs machines, only the optim.xyz file is copied from the /scratch/ to your home directory, moving the /scr/optim.xyz to name.optim.xyz. The rest of the files are deleted. If you wish to get more output files, like c0, charge.xls,... you have to generate an name.in.sub file (you can do it with "qs tchem15.gpu8 0 nameinput.in" which creates the nameinput.in.sub but does not submit it). When editing the file add the corresponding new lines as: cp -rf ./scr/namefile $DIRECTORY/$JOB_NAME.namefile