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,
- 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.