Vasp NPAR value is being reset by the Workflow

[Janakiraman Balachandran]

Hello,

I'm having some weird issues of the NPAR value being reset by the code. I create a simple firework task using the following code

import os,sys
from fireworks import Firework, LaunchPad, ScriptTask, Workflow, Launch
from fireworks.core.rocket_launcher import launch_rocket
from fireworks_vasp.tasks import WriteVaspInputTask, VaspCustodianTask, VaspAnalyzeTask
from pymatgen.core.structure import Structure
from pymatgen.io.vaspio import Poscar

# set up the LaunchPad
launchpad = LaunchPad(host=' ', port=, name=' ',username=' ', password=' ')

def create_fireworks(structure, name, specDict, viset='MPVaspInputSet', params={"user_incar_settings":{"NPAR":"8","NSIM":"2","LXML":"TRUE"}}, handlers=["DetourErrorHandler","PBSWalltimeHandler"], vasp_cmd=["aprun","-n","128","vasp.xk7_opt_tbdyn_cce"]):
    name = name
    wf_name = name
    t1 = WriteVaspInputTask(structure=structure, vasp_input_set=viset, input_set_params=params)
    t2 = VaspCustodianTask(vasp_cmd=vasp_cmd, handlers=handlers)
    t3 = VaspAnalyzeTask()
    firework = Firework([t1, t2, t3], name=name, spec=specDict)                        
    return firework
 
if __name__ == '__main__':    
    structureDictKeyList = ["latticeSystem", "basicAtoms", "dopantAtoms", "noDopants", "noVacancies", "noCells", "noInterstitials"]
    name = 'BZO'
    crystalStruc = Structure.from_file('POSCAR_BZO')
    structureDict = {}
    firework = create_fireworks(crystalStruc,name,structureDict)
    workflow_new = Workflow.from_FireWork(firework)
    launchpad.add_wf(workflow_new)
 

When I launch the workflow I created using

qlaunch singleshot

it creates the necessary input files. However, what I find interesting is that the INCAR.orig has the user setting value of NPAR=8, whereas the INCAR file has a value of NPAR = 2. My question is,

1. Why is this value getting reset and how can I avoid this automatic reset, since I believe for my scenario it makes more sense to actually have a high NPAR value.

[Anubhav Jain]

You might look into what your actual FireTasks are doing, e.g. VaspCustodianTask.. However, this has nothing to do with FireWorks and is not appropriate for this list.

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[Anubhav Jain]

(i.e., try searching for the term NPAR within all of MPWorks or something)

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[Anubhav Jain]

I just realized you are using fireworks-vasp and not MPWorks, so the preceding comment won't make sense. But note that "fireworks-vasp" has no affiliation with FireWorks itself. As far as I know, fireworks-vasp is unsupported and pretty abandoned. Either your code is not setting NPAR correctly in the first place, or there is some issue in fireworks-vasp.

[Janakiraman Balachandran]

Anubhav,
Thanks for the inputs. I do realize this is not part of fireworks, but I just wanted some help in some direction. I think I will look into the directions that you have mentioned.

Thank you once again.

Best
Ram

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[Anubhav Jain]

If you are looking for a framework to run VASP with FWS long-term, I would suggest MatMethods (see github.com/hackingmaterials). I can't support it yet (as with FWS), but am making decent progress and this will my own preferred method of running VASP with FireWorks going forward.

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[Anubhav Jain]

Btw, I am not sure if you figured this out, but I am pretty sure this is because custodian decides to set npar for you by default to be "helpful". (see auto_npar in custodian code)

I am not a fan of this kind of behavior, but anyway, that is what custodian does. It has nothing to do with FireWorks