[Wannier] pw2wannier90.x terminates after Amn calculation

[Varadharajan Srinivasan]

Dear all,

I am facing a very frustrating problem whose origin has been eluding me. I
am trying to compute MLWF for a double perovskite system which is a
ferrimagnetic insulator. I start by doing an nscf with 9x9x9 k-mesh, then a
wannier90,x -pp to generate the nntp file and then a pw2wannier90,x. Here
it computes the Amn matrix and then starts the computation of the M matrix
but crashes without any error message. I've tried it several times on 64 to
128 processors (with upto 512 GB memory available in the nodes) and get the
same problem. I even tried reducing the k-mesh to 8x8x8 but in vain. I
attach the win and pw2wan input files below (for the 8x8x8 k-mesh).

I would be very grateful if someone can help me figure out what is going
wrong here. I am using version 2.0.0 of wannier90 along with qe-5.1 (an
older version but currently the more functional one on our cluster).

Thanks,
Vardha.
IISER Bhopal, India.

input file for wannier90.x
---------------------------------
num_bands         =   114
num_wann          =   114

#bands_plot        = true
#bands_num_points  = 300
#bands_plot_project : 50-59

#dis_win_max       = 14.0d0
#dis_froz_max      = 11.0d0
#dis_num_iter      =  1000

num_iter          = 1000
mp_grid           = 8 8 8

#dis_mix_ratio = 1.0
translate_home_cell = .true.
write_xyz = .true.

begin atoms_frac
Ca       0.984432491   0.048477445   0.251191257
Ca      -0.484432582   0.548477537   0.248808687
Zn      -1.030301130   0.088960360  -0.255530584
Zn       0.530301078   0.588959551   0.755530723
Fe1      0.493555846   0.019726928  -0.001347745
Os2     -0.001156021   0.494716020   0.001621897
Os3      0.501155940  -0.005284076   0.498378116
Fe4      0.006444193   0.519726859   0.501346598
O        0.099365991   0.461218172   0.245396389
O        0.400633937   0.961218157   0.254603761
O       -0.122487446  -0.515716414  -0.245277892
O        0.622487602  -0.015716357   0.745278021
O        0.710098763   0.285077220   0.055774606
O       -0.210098933   0.785077075   0.444225230
O       -0.693931902  -0.334335687  -0.049331190
O        0.193932221   0.165664570   0.549331614
O        0.175100402   0.178285762   0.950125464
O        0.324899469   0.678285872  -0.450124955
O       -0.196387210  -0.226409454  -0.945282994
O        0.696387291   0.273590460   0.445282996
end atoms_frac

begin projections
random
end projections

begin unit_cell_cart
bohr
10.19148602 0.0 0.0
0.0 10.4093715322 0.0
0.0 0.0 14.54694742342
end unit_cell_cart

begin kpoints
<....512 points here generated by kmesh.pl ...>
end kpoints


pw2wannier90 input file
-------------------------------

&inputpp
   outdir = '/scratch/vardha/czfos/'
   prefix = 'CFOS'
   seedname = 'czfos_up'
   spin_component = 'up'
   write_mmn = .true.
   write_amn = .true.
   write_unk = .false.
/

pw2wannier90 output (last 20 lines)
---------------------------------------

     501
     502
     503
     504
     505
     506
     507
     508
     509
     510
     511
     512

  AMN calculated

  ---------------
  *** Compute  M
  ---------------

APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
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