Dear Fireworks Community
I am trying to run fireworks on the queue, when i use rapidfire from fireworks.core.rocket_launcher it starts properly and prepare the files (and even finsh for small calculation)… but I am using SLURM queue system, so it will not work properly.
when I use fireworks.queue.queue_launcher to import rapidfire, launch_rocket_to_queue…
it starts submitting jobs, but there are no VASP files prepared in the block, and the Error in vasp.log is : Error reading item ‘VCAIMAGES’ from file INCAR. (no INCAR availble)
I am try this example :
# Create a bandstructure from the workflow from the atomate presets
import numpy as np
from pymatgen import Structure
from fireworks import LaunchPad
from atomate.vasp.workflows.presets.core import wf_bandstructure
from atomate.vasp.powerups import add_modify_incar
# load structure from file
struct = Structure.from_file('POSCAR') # note: many file formats supported, see function docs
# create the Workflow
wf = wf_bandstructure(struct)
# finally, instatiate the LaunchPad and add the workflow to it
lpad = LaunchPad.auto_load() # loads this based on the FireWorks configuration
lpad.add_wf(wf)
anyone had this problem before.
Thank you and best regards.
Tayeb.
Hi El
It is not clear from the information you provided what could be going wrong.
What are the contents of FW_job.out and FW_job.error (or similarly named log files) in your output directory? Or better if you can attach the entire output directory.
I am guessing this is an error in your atomate config
Anubhav
···
On Friday, August 10, 2018 at 7:54:47 AM UTC-7, El Tayeb wrote:
Dear Fireworks Community
I am trying to run fireworks on the queue, when i use rapidfire from fireworks.core.rocket_launcher it starts properly and prepare the files (and even finsh for small calculation)… but I am using SLURM queue system, so it will not work properly.
when I use fireworks.queue.queue_launcher to import rapidfire, launch_rocket_to_queue…
it starts submitting jobs, but there are no VASP files prepared in the block, and the Error in vasp.log is : Error reading item ‘VCAIMAGES’ from file INCAR. (no INCAR availble)
I am try this example :
# Create a bandstructure from the workflow from the atomate presets
import numpy as np
from pymatgen import Structure
from fireworks import LaunchPad
from atomate.vasp.workflows.presets.core import wf_bandstructure
from atomate.vasp.powerups import add_modify_incar
# load structure from file
struct = Structure.from_file('POSCAR') # note: many file formats supported, see function docs
# create the Workflow
wf = wf_bandstructure(struct)
# finally, instatiate the LaunchPad and add the workflow to it
lpad = LaunchPad.auto_load() # loads this based on the FireWorks configuration
lpad.add_wf(wf)
anyone had this problem before.
Thank you and best regards.
Tayeb.
It seems this question is also on the “atomate” forum: https://groups.google.com/forum/#!topic/atomate/lo9zLOvzI4U
Let’s continue the discussion on the “atomate” forum and close this ticket.
Anubhav
···
On Friday, August 10, 2018 at 7:49:55 PM UTC-7, Anubhav Jain wrote:
Hi El
It is not clear from the information you provided what could be going wrong.
What are the contents of FW_job.out and FW_job.error (or similarly named log files) in your output directory? Or better if you can attach the entire output directory.
I am guessing this is an error in your atomate config
Anubhav
On Friday, August 10, 2018 at 7:54:47 AM UTC-7, El Tayeb wrote:
Dear Fireworks Community
I am trying to run fireworks on the queue, when i use rapidfire from fireworks.core.rocket_launcher it starts properly and prepare the files (and even finsh for small calculation)… but I am using SLURM queue system, so it will not work properly.
when I use fireworks.queue.queue_launcher to import rapidfire, launch_rocket_to_queue…
it starts submitting jobs, but there are no VASP files prepared in the block, and the Error in vasp.log is : Error reading item ‘VCAIMAGES’ from file INCAR. (no INCAR availble)
I am try this example :
# Create a bandstructure from the workflow from the atomate presets
import numpy as np
from pymatgen import Structure
from fireworks import LaunchPad
from atomate.vasp.workflows.presets.core import wf_bandstructure
from atomate.vasp.powerups import add_modify_incar
# load structure from file
struct = Structure.from_file('POSCAR') # note: many file formats supported, see function docs
# create the Workflow
wf = wf_bandstructure(struct)
# finally, instatiate the LaunchPad and add the workflow to it
lpad = LaunchPad.auto_load() # loads this based on the FireWorks configuration
lpad.add_wf(wf)
anyone had this problem before.
Thank you and best regards.
Tayeb.