juditzador
commented
1 year ago Hi! Thanks for the question. Gaussian is called via ASE in KinBot, and the default version for the Gaussian calculator is g16:
https://wiki.fysik.dtu.dk/ase/ase/calculators/gaussian.html
So first, you need to add "qc_command": "g09" (if indeed g09 is the command that leads to your Gaussian on your system).
I am also not sure what you mean by "in our own computational environment, it provides a *.pbs template like following". What is "it"? KinBot? This doesn't seem like our template. I also don't understand the line "Modify the Gaussian gjf file name here!" Is it in the file?
Even more, I am confused as to why there is any reference to Gaussian in this template. The jobs that KinBot submits are python calculations, which then internally, via ASE, call Gaussian. Maybe try running the example using the default (built-in) pbs template, and if that doesn't work because of specific settings you need, modify it. Here is more info: https://github.com/zadorlab/KinBot/wiki/Input-and-Keywords#computational-environment
Let me know if you run into further issues.
Hello everyone, when I run the case in /examples/gvl_reactions, it returns error in "/bin/sh: g16: command not found", in our own computational environment, it provides a *.pbs template like following:
! /bin/sh -x
PBS -N uv_azo_trans_im_co2
PBS -l nodes=1:ppn=52
PBS -q batch
PBS -j oe
Modify the Gaussian gjf file name here!
GJF="uv_azo_trans_im_co2.gjf"
####################
export GAUSS_SCRDIR=/tmp export g09root=/opt/gaussian
. $g09root/g09/bsd/g09.profile
cd $PBS_O_WORKDIR
JOBNAME=
basename "$GJF" .gjf$g09root/g09/g09 < $GJF > "$JOBNAME.log"I'm confused how to built the g09root in *.json?