QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yangzw1985 on March 11, 2009, 11:02

Title: How to continue a calculation?
Post by: yangzw1985 on March 11, 2009, 11:02

Hi, everyone!
I want to know if the calculation be stopped when the calculation has not finished, can I continue the calculation?
Last time, I have spend two days to calculation a curves, but power failure when the calculation has not finished. It means I waster a lot of time.
Can anyone tell me how to continue a calculation being stopped un-finished?
Thanks!!

Title: Re: How to continue a calculation?
Post by: Nordland on March 11, 2009, 11:56

In the manual under the section  executeSelfconsistentCalculation (http://www.quantumwise.com/documents/manuals/ATK-2008.10/ref.executeselfconsistentcalculation.html) you can find inspiration, but to summarize shortly.

Take a backup of the crashed netcdf file of the calculation and call it crash.nc

Then the following code will take this calculation and restart the calculation from this crash.nc

Quote

crashed_scf = restoreSelfConsistentCalculation('crash.nc')
new_scf = executeSelfConsistentCalculation(self_consistent_calculation=crashed_scf)

Title: Re: How to continue a calculation?
Post by: yangzw1985 on March 11, 2009, 14:35

Hi,Nordland! To be honest, I can not understand what you have said accurately.

"Take a backup of the crashed netcdf file of the calculation and call it crash.nc"

can you give me more details? I didn't find any netcdf file in my computer.

"crashed_scf = restoreSelfConsistentCalculation('crash.nc')
new_scf = executeSelfConsistentCalculation(self_consistent_calculation=crashed_scf)"

where the quote should be place in order to re-continue a crashed calculation.


Thank you !

Title: Re: How to continue a calculation?
Post by: Nordland on March 11, 2009, 17:48

Look in the script you used for the calculation, in that file there should be something named checkpoint_filename or similar.
This will be the name of your netcdf file. A netcdf file has the extension .nc

Title: Re: How to continue a calculation?
Post by: yangzw1985 on March 12, 2009, 12:17

Hi, Nordland! I have found the file,and I want to know
where the quote should be place in order to re-continue a crashed calculation.
Please give me some details.


please change the file and quote in the attached script.

Thanks!

Title: Re: How to continue a calculation?
Post by: Nordland on March 12, 2009, 14:59

You should have file in F:/li-h2-li/li-h2-li.nc, take a backup of this file
and call it something new like backup.nc.

Then should this script restart your calculation and use the old file for restarting:

Quote

from ATK.TwoProbe import *
from ATK.MPI import processIsMaster


# Opening vnlfile

if processIsMaster(): file = VNLFile('F:/li-h2-li/Li-H2-Li .vnl')

# Perform self-consistent field calculation

scf = executeSelfConsistentCalculation(
selfconsistent_calculation=restoreSelfConsistentCalculation('F:/li-h2-li/backup.nc')


######################################################################

# Calculate physical properties

######################################################################

import numpy

density_of_states = calculateDensityOfStates(

    self_consistent_calculation = scf,

    energies = numpy.arange(-12.0, 12.0+0.00480961923848, 0.0480961923848)*electronVolt,

    brillouin_zone_integration_parameters = brillouinZoneIntegrationParameters((1, 1)),

    green_function_infinitesimal = 1.0e-5*electronVolt

)

if processIsMaster(): nlPrint(density_of_states)

if processIsMaster(): file.addToSample(density_of_states, 'Li-H2-Li ', 'Density of states')