[DFTB-Plus-User] PEXSI solver running issue

[Bálint Aradi]

Dear Bruce,

PEXSI is an external library we are using, but not maintaining 
ourselves. Therefore, I can not even guess, how much space it needs for 
your calculation. (You may consider to contact the authors of the PEXSI 
library.)

Please note that HPC centers usually offer working directories (scratch 
space), where during the run you can create much larger files as in your 
HOME directory. I'd suggest to make the calculation there, and copy only 
the relevant result files back to your HOME directory.

Best regards,

Bálint


On 24.08.21 06:21, Bruce Wang wrote:
> Dear All,
> 
> I am trying to run DFTB+ with PEXSI solver on a cluster. It generated more than 10GB temporary files in my home directory and those files exceeds my storage limit. Is that normal when running DFTB+ using PEXSI solver? If it is the case, how much storage do I need for calculating the systems with more than 5000 atoms since I need to request the storage from the HPC administrator?
> 
> Thanks,
> Bruce Wang
> 
> ===============================================================================
> |
> |  DFTB+ release 21.1
> |
> |  Copyright (C) 2006 - 2021  DFTB+ developers group
> |
> |===============================================================================
> |
> |  When publishing results obtained with DFTB+, please cite the following
> |  reference:
> |
> |  * DFTB+, a software package for efficient approximate density functional
> |    theory based atomistic simulations, J. Chem. Phys. 152, 124101 (2020).
> |    [doi: 10.1063/1.5143190]
> |
> |  You should also cite additional publications crediting the parametrization
> |  data you use. Please consult the documentation of the SK-files for the
> |  references.
> |
> |===============================================================================
> 
> Reading input file 'dftb_in.hsd'
> Parser version: 9
> 
> --------------------------------------------------------------------------------
> Reading SK-files:
> Done.
> 
> 
> Processed input in HSD format written to 'dftb_pin.hsd'
> 
> Starting initialization...
> --------------------------------------------------------------------------------
> WARNING!
> -> A temporary PEXSI bug may prevent correct evaluation at general k-points. This should be fixed soon.
> ELSI library version :       2.7.1
> MPI processes:               96 (split into 32 groups)
> BLACS orbital grid size:     1 x 3
> BLACS atom grid size:        1 x 3
> Chosen random seed:          547245117
> Mode:                        Conjugate gradient relaxation
> Self consistent charges:     Yes
> SCC-tolerance:                 0.100000E-04
> Max. scc iterations:                    100
> Shell resolved Hubbard:      No
> Spin polarisation:           No
> Nr. of up electrons:          4064.000000
> Nr. of down electrons:        4064.000000
> Periodic boundaries:         Yes
> Lattice optimisation:        Yes
> Pressure:                        0.000000
> Electronic solver:           ELSI solver PEXSI Sparse
> Mixer:                       Broyden mixer
> Mixing parameter:                  0.200000
> Maximal SCC-cycles:                     100
> Nr. of chrg. vec. in memory:              0
> Nr. of moved atoms:                    2032
> Max. nr. of geometry steps:      2147483646
> Force tolerance:               0.100000E-03
> Electronic temperature:        0.316682E-03 H      0.861734E-02 eV
> Initial charges:             Set automatically (system chrg: 0.000E+00)
> Included shells:             C:  s, p
> _______________________________________________
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> 


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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