# ***Helpmee*** *(memopad for computational chemistry workflows)*

## ***Arnaud Allera***'s computational workflow tips:
[6 steps for a computational experiment workflow](https://arnall.gitlab.io/post/workflow-compute/)
[6 tips for a better LAMMPS workflow](https://arnall.gitlab.io/post/use-lammps/)
\
([source](https://arnall.gitlab.io/))
## ***Benjamin J. Lynch's*** [**Introduction to *NWChem***](https://www.msi.umn.edu/sites/default/files/IntroNWChem.pdf)
# 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](https://docs.it4i.cz/general/resources-allocation-policy/)
[Job Submission and Execution](https://docs.it4i.cz/general/job-submission-and-execution/)
[Barbora Storage](https://docs.it4i.cz/barbora/storage/)
### Barbora
[Barbora info](https://www.it4i.cz/infrastruktura/barbora)
[Barbora Hardware Overview](https://docs.it4i.cz/barbora/hardware-overview/)
[Barbora dashboard](https://extranet.it4i.cz/dash/barbora)
# UPJŠ PC
### Useful commands:
Add task:

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

Check queue:

squeue

Cancel task:

scancel

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