[QE-users] [SPAM] Re: Pw2wan unexpectedly exceeding memory limit

[Stefan Velja]

Dear QE and W90 users,


As I am new to this mailing list, I want to make sure my previous e-mail didn't get lost somewhere and reached you successfully. In either case, you can find it below.


Kind regards,

Stefan Velja
PhD Student,
Electronic Structure Theory group (Prof. Dr. Caterina Cocchi)
Carl von Ossietzky University of Oldenburg



________________________________
From: Stefan Velja
Sent: Saturday, March 4, 2023 8:33 PM
To: users at lists.quantum-espresso.org
Subject: Pw2wan unexpectedly exceeding memory limit


Dear QE and W90 users,


I've used QE for several months running multiple calculations on very large MoSe2 supercells (including 200+ atoms) without trouble. Recently, I have been trying to run Wannier90 on such a configuration with 96 atoms. I ran the NSCF calculation easily on a "standard96" HLRN Göttingen mode (362 GB of usable memory) and tried to run a corresponding pw2wan calculation, resulting in the following error:


 Case  : isolated

  AMN: iknum =        1

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 3970 RUNNING AT gsn2002
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================


This seems to be a "memory limit exceeded" error message. As seen above, I used only 1 k-point to simplify the calculation (after attempts with more k-points failed) and used the "huge96" partition (1522 GB of usable memory). The same calculation with a pristine MoSe2 cell (3 atoms) ran easily, even with SOC. What steps could I take to solve this?


Please find the following excerpts from my NSCF, W90 and pw2wan input files and let me know if you need any additional data. I excluded some of the flags for brevity.


nscf.in:

&CONTROL
calculation = 'nscf'
pseudo_dir = '/home/bepsvelj/pseudopotentials'
prefix = 'mose2'
outdir = 'tmp'
disk_io = 'low'
verbosity = 'high'
/

&SYSTEM
nbnd = 1088
/// Other sistem properties listed here
/

&ELECTRONS
conv_thr = 0.000001
/

ATOMIC_SPECIES
Se     79.      Se_ONCV_PBE-1.2.upf
Mo     96.      Mo_ONCV_PBE-1.2.upf

ATOMIC_POSITIONS (angstrom)
/// Atom positions listed here

K_POINTS crystal
1
  0.00000000  0.00000000  0.00000000  5.000000e-02


wannier90.in:
num_bands = 1088
num_wann = 1088
num_iter = 100
num_print_cycles = 10

iprint = 3

auto_projections = .true.

bands_plot = true

begin kpoint_path
G 0.0 0.0 0.0 G 0.0 0.0 0.0
end kpoint_path

mp_grid = 1 1 1
begin kpoints
  0.00000000  0.00000000  0.00000000
end kpoints

begin atoms_cart
/// Atom positions listed here
end atoms_cart

begin unit_cell_cart
/// Cell properties listed here
end unit_cell_cart


pw2wan.in:
&inputpp
  outdir = 'tmp'
  prefix = 'mose2'
  seedname = 'w90'
  write_amn = .true.
  write_mmn = .true.
  scdm_proj = .true.
/

Thank you very much in advance!

Kind regards,
Stefan Velja
PhD Student,
Electronic Structure Theory group (Prof. Dr. Caterina Cocchi)
Carl von Ossietzky University of Oldenburg
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