Vasp NPAR value is being reset by the Workflow

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.

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.

···

On Mon, Mar 21, 2016 at 8:32 AM, Janakiraman Balachandran [email protected] wrote:

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.

You received this message because you are subscribed to the Google Groups “fireworkflows” group.

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To post to this group, send email to [email protected].

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For more options, visit https://groups.google.com/d/optout.

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

···

On Monday, March 21, 2016 at 9:21:33 AM UTC-7, ajain wrote:

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.

On Mon, Mar 21, 2016 at 8:32 AM, Janakiraman Balachandran [email protected] wrote:

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.

You received this message because you are subscribed to the Google Groups “fireworkflows” group.

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To post to this group, send email to [email protected].

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For more options, visit https://groups.google.com/d/optout.

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.

···

On Monday, March 21, 2016 at 10:13:55 AM UTC-7, Anubhav Jain wrote:

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

On Monday, March 21, 2016 at 9:21:33 AM UTC-7, ajain wrote:

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.

On Mon, Mar 21, 2016 at 8:32 AM, Janakiraman Balachandran [email protected] wrote:

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.

You received this message because you are subscribed to the Google Groups “fireworkflows” group.

To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].

To post to this group, send email to [email protected].

Visit this group at https://groups.google.com/group/fireworkflows.

To view this discussion on the web visit https://groups.google.com/d/msgid/fireworkflows/b0a55b64-757e-4d77-805c-0d88a773cf93%40googlegroups.com.

For more options, visit https://groups.google.com/d/optout.

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

···

On Monday, March 21, 2016 at 1:20:08 PM UTC-4, Anubhav Jain wrote:

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.

On Monday, March 21, 2016 at 10:13:55 AM UTC-7, Anubhav Jain wrote:

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

On Monday, March 21, 2016 at 9:21:33 AM UTC-7, ajain wrote:

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.

On Mon, Mar 21, 2016 at 8:32 AM, Janakiraman Balachandran [email protected] wrote:

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.

You received this message because you are subscribed to the Google Groups “fireworkflows” group.

To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].

To post to this group, send email to [email protected].

Visit this group at https://groups.google.com/group/fireworkflows.

To view this discussion on the web visit https://groups.google.com/d/msgid/fireworkflows/b0a55b64-757e-4d77-805c-0d88a773cf93%40googlegroups.com.

For more options, visit https://groups.google.com/d/optout.

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.

···

On Mon, Mar 21, 2016 at 10:46 AM, Janakiraman Balachandran [email protected] wrote:

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

On Monday, March 21, 2016 at 1:20:08 PM UTC-4, Anubhav Jain wrote:

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.

On Monday, March 21, 2016 at 10:13:55 AM UTC-7, Anubhav Jain wrote:

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

On Monday, March 21, 2016 at 9:21:33 AM UTC-7, ajain wrote:

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.

On Mon, Mar 21, 2016 at 8:32 AM, Janakiraman Balachandran [email protected] wrote:

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.

You received this message because you are subscribed to the Google Groups “fireworkflows” group.

To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].

To post to this group, send email to [email protected].

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To view this discussion on the web visit https://groups.google.com/d/msgid/fireworkflows/b0a55b64-757e-4d77-805c-0d88a773cf93%40googlegroups.com.

For more options, visit https://groups.google.com/d/optout.

You received this message because you are subscribed to the Google Groups “fireworkflows” group.

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To post to this group, send email to [email protected].

Visit this group at https://groups.google.com/group/fireworkflows.

To view this discussion on the web visit https://groups.google.com/d/msgid/fireworkflows/cbb0c968-0ca6-4c5f-824c-c0da0136a68f%40googlegroups.com.

For more options, visit https://groups.google.com/d/optout.

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

···

On Mon, Mar 21, 2016 at 11:32 AM, Anubhav Jain [email protected] wrote:

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.

On Mon, Mar 21, 2016 at 10:46 AM, Janakiraman Balachandran [email protected] wrote:

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

On Monday, March 21, 2016 at 1:20:08 PM UTC-4, Anubhav Jain wrote:

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.

On Monday, March 21, 2016 at 10:13:55 AM UTC-7, Anubhav Jain wrote:

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

On Monday, March 21, 2016 at 9:21:33 AM UTC-7, ajain wrote:

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.

On Mon, Mar 21, 2016 at 8:32 AM, Janakiraman Balachandran [email protected] wrote:

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.

You received this message because you are subscribed to the Google Groups “fireworkflows” group.

To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].

To post to this group, send email to [email protected].

Visit this group at https://groups.google.com/group/fireworkflows.

To view this discussion on the web visit https://groups.google.com/d/msgid/fireworkflows/b0a55b64-757e-4d77-805c-0d88a773cf93%40googlegroups.com.

For more options, visit https://groups.google.com/d/optout.

You received this message because you are subscribed to the Google Groups “fireworkflows” group.

To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].

To post to this group, send email to [email protected].

Visit this group at https://groups.google.com/group/fireworkflows.

To view this discussion on the web visit https://groups.google.com/d/msgid/fireworkflows/cbb0c968-0ca6-4c5f-824c-c0da0136a68f%40googlegroups.com.

For more options, visit https://groups.google.com/d/optout.