UT theoretical chemistry code forum

I forgot to mention that, I am trying to run this example "akmc-cu100mrr-vasp"

Dear Graeme Thanks for your response. Yes, I have fixed that part. If I execute the submit_job.sh (./submit_job.sh), now it returns the jobid. But still not able to run that example file, it shows this "error: Unknown job: akmc": EON Client VERSION: rexported BUILD DATE: Tue Dec 5 15:26:29 CET 2017 ...

yes my first line containing, "#!/bin/bash", like this #!/bin/bash sbatch --account=snicXXXXX -J "$1" -D "$2" -o ll_out -t "11:00:00" /home/x_sadba/eon-2342/client/eonclient |awk '{print $4}' but still when I am executing submit_job.sh file, like ./submit_job.sh it is showing "sbatch: error: This ...

thanks gump_813 for your prompt action. I have just tried now, but after submitting "submit_job.sh", like, sbatch submit_job.sh it has returned the text with job id: Submitted batch job 171111 then after few seconds it stopped, then I have checked the slurm file corresponds to that job id, it showed ...

Dear All, I was trying to taste this example file "akmc-cu100mrr-vasp" in eON code. I have installed the eonclient. I have checked that within this example, there are three scripts: submit_job.sh, queued_job.sh, cancel_job.sh. Also, there is another script in "potfiles", runvasp.sh. So in the ...

Dear all I am a newcomer in AKMC. Can any one help me to understand that where I need to specify the rate or barrier height of single event (means from one basin to another in the potential energy surface) in the "config" file? Here I am copying the config file as specified in the AKMC example ...