Topics

31

General Questions and Answers / vnl memory???

« on: June 9, 2010, 22:58 »

I have 8 gb of ram is there anyway to get vnl to us all of it, I feel like it is using using some of the ram. Im using 64-bit cent OS.

*** its using about 2.5 -3 gb. i upgraded from windows which had 4 gb but it was only using 1 gb. Im using vnl 2008.10 sorry!! =(


Thanks
Jacob

32

General Questions and Answers / FFT vs Multigrid

« on: June 7, 2010, 20:55 »

Is there documentation that compares FFT and Multigrid "side by side"

Thanks

33

General Questions and Answers / central region width

« on: June 2, 2010, 02:08 »

Hi all,
I get some strange problems with my voltage drop, and i think it may come from my atomic configuration.

In the atomic viewer I noticed that my central region width is 49.94 angs when it should be 49.22 angs
picture attached.

 However and I saved my two-probe system as a equivalent bulk and subtracted the width of two unit cells from the z vector and i get 49.22 angs which is correct.

My question is where is the extra .72 angs (49.94-49.22) coming from. It seems as if the two probe system is incorrect in size and the equivalent bulk is.

Thanks,
Jacob

34

General Questions and Answers / reinitialize a job

« on: May 21, 2010, 23:09 »

Is it okay to reinitialize a job with a different mesh cutoff, all other parameters the same?

35

General Questions and Answers / restarting a job

« on: January 20, 2010, 18:25 »

Hi,
I have a problem where my job will stop calculating data but it looks like it is still running the iterations look like this.
   
   # sc 42 : q =  978.40985 e  dRho =  1.2337E-01
  # Mulliken Population for sc 42
  # sc 43 : q =  977.95166 e  dRho =  8.9629E-02
   # Mulliken Population for sc 43
   # sc 44 : q =  977.60230 e  dRho =  1.0240E-01
    # Mulliken Population for sc 44
    # sc 45 : q =  977.71758 e  dRho =  3.5024E-02
    # Mulliken Population for sc 45
     # sc 46 : q =  977.48554 e  dRho =  4.1458E-02
    # Mulliken Population for sc 46
    # sc 47 : q =  977.65571 e  dRho =  2.8185E-02
    # Mulliken Population for sc 47
    # sc 48 : q =  977.64904 e  dRho =  5.1071E-03
    # Mulliken Population for sc 48
     # sc 49 : q =  977.64654 e  Etot = -3412.73662 Ry  dRho =  6.9943E-03

 It stops calculating after the 49 iteration. I think it may be a memory problem with our cluster. My question is I still have the .nc file and i had trouble restarting the job and having print out the same way.

This is my script file
 
from ATK.TwoProbe import *
from ATK.MPI import processIsMaster

# Generate time stamp
if processIsMaster():
    import platform, time
    print '#',time.ctime()
    print '#',platform.node(),platform.platform()+'\n'

# Opening vnlfile
if processIsMaster(): file = VNLFile('twoprobe.vnl')








if processIsMaster(): nlPrint(two_probe_method)

# Restore self consistent calculation from check point file
oldscf = restoreSelfConsistentCalculation(
    filename = 'gc_0_4_bias.nc'
)

runtime_parameters = runtimeParameters(
    verbosity_level = 10,
    checkpoint_filename = 'gc_0_4_bias2.nc'
)

# Perform self-consistent field calculation
scf = executeSelfConsistentCalculation(
    twoprobe_configuration,
    two_probe_method,
    runtime_parameters = runtime_parameters,
    initial_calculation = oldscf,
)


Thanks Jacob