Helpmee (memopad for computational chemistry workflows)

Arnaud Allera's computational workflow tips:

6 steps for a computational experiment workflow
6 tips for a better LAMMPS workflow

(source)

Benjamin J. Lynch's Introduction to NWChem

IT4Innovations

Useful commands:

Currently running tasks:

qstat -u user

Task (by ID) output to console:

check-pbs-jobs --jobid 00000.isrv1 --tailf-job-out

Queue for task type:

qstat -a |grep qexp

Cancel task:

qdel task.id

Project resources:

it4ifree

Useful links:

Resource Allocation Policy
Job Submission and Execution
Barbora Storage

Barbora

Barbora info
Barbora Hardware Overview
Barbora dashboard

UPJŠ PC

Useful commands:

Add task:

sbatch -N1 -n16 nwchem-start-mpi task.nw 16

Check queue:

squeue

Cancel task:

scancel