[QE-users] pw.x stuck.

[H1@GMAIL]

Hi Giuseppe

apologies. My input file:

&control
    calculation = 'scf'
    prefix = 'graphene'
    pseudo_dir = '/gscratch/hwahab/DFT-code/psp/'
    outdir = './'
    restart_mode = 'from_scratch'
    etot_conv_thr = 1.d-6
    forc_conv_thr = 1.d-5
/
&system
    ibrav = 4
    celldm(1) = 9.84
    celldm(3) = 10
    cosAB = -0.5
    cosAC = 1
    nat = 32
    ntyp = 1
    ecutwfc = 80
    occupations = 'smearing'
    smearing = 'gaussian'
    degauss = 0.1
    vdw_corr='grimme-d2'
/

&electrons
    diagonalization = 'david'
    diago_thr_init = 1.d-4
    mixing_mode = 'local-TF'
    mixing_beta = 0.7
    conv_thr =  1.d-10
/    

&ions
/

ATOMIC_SPECIES
C 12.0107 C.pbe-mt_gipaw.UPF 

ATOMIC_POSITIONS crystal
C 0.16667 0.08333 0.00000
C 0.41667 0.08333 0.00000
C 0.66667 0.08333 0.00000
C 0.91667 0.08333 0.00000
C 0.08333 0.16667 0.00000
C 0.33333 0.16667 0.00000
C 0.58333 0.16667 0.00000
C 0.83333 0.16667 0.00000
C 0.16667 0.33333 0.00000
C 0.41667 0.33333 0.00000
C 0.66667 0.33333 0.00000
C 0.91667 0.33333 0.00000
C 0.08333 0.41667 0.00000
C 0.33333 0.41667 0.00000
C 0.58333 0.41667 0.00000
C 0.83333 0.41667 0.00000
C 0.16667 0.58333 0.00000
C 0.41667 0.58333 0.00000
C 0.66667 0.58333 0.00000
C 0.91667 0.58333 0.00000
C 0.08333 0.66667 0.00000
C 0.33333 0.66667 0.00000
C 0.58333 0.66667 0.00000
C 0.83333 0.66667 0.00000
C 0.16667 0.83333 0.00000
C 0.41667 0.83333 0.00000
C 0.66667 0.83333 0.00000
C 0.91667 0.83333 0.00000
C 0.08333 0.91667 0.00000
C 0.33333 0.91667 0.00000
C 0.58333 0.91667 0.00000
C 0.83333 0.91667 0.00000
 

K_POINTS automatic
8 8 1 0 0 0

And the end snippet of the output:

Estimated max dynamical RAM per process >    3558.76MB

     Initial potential from superposition of free atoms

     starting charge  111.99996, renormalised to  128.00000

     negative rho (up, down):  5.479E-05 0.000E+00
     Starting wfc are  256 randomized atomic wfcs

There is no error outputs, it just gets stuck there..

Hope this makes sense.

Hud Wahab
University of Wyoming
1000 E University Ave
Laramie WY, 82072
Email: hwahab at uwyo.edu
On 5/9/2019 12:50:50 PM, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> wrote:

Dear Hud (please sign always with full name and scientific affiliation
the posts to this forum, we appreciate it)
It is impossible to help you if you don't post the input of your
calculation and the relevant part of your output (where does the code
stop?). Is there any system error like a segfault printed, e.g., in a
nohup.out file? It is primarily important to look into such kind of
information, in order to see if the error is reproducible on different
machines/architectures or by using different compilers/libraries.
HTH
Giuseppe

Quoting "H1 at GMAIL" :

> Hello
> I run on 6.1-serial. My pw.x scf runs ok with small size systems 2
> atoms, but nothing happens when scaled to 4x4 or 32 atoms. I let it
> run for more than an hour and don't expect that the calculation
> takes that long.
>
> From the troubleshooting in User Guide I see it might be a
> floating-point error causing endless NaNs - how to handle for such
> exceptions?
>
> As I can't provide the error output, I am not sure what details you
> need to troubleshoot, but let me know if something is missing
>
> Cheers, Hud
> Dept. Chemical Engineering
> University of Wyoming



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail:

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