[Wannier] No seedname_u.mat output + segmentation fault

[Payden Brown]

Hello all,

I am trying to run wannier90.x in parallel on PbWO4. At first, I was
running into a segmentation fault failure at iteration ~300 out of 5000
iterations. Thinking it could be a stack or memory issue, I changed the
soft ulimit to unlimited and I am using the "optimisation=0" setting for
memory optimization.
When looking at pbwo4.wout, now the "wannierise" calculation runs all 5000
iterations and it gets to the final WF state, then either stops while
pbwo4_centres.xyz is being written or finishes writing and then stops
without outputting pbwo4_u.mat. When I check the job output it still says
there are segmentation faults. I am new to using wannier90 so I don't know
if there is an obvious or common fix to this issue. I don't know if the
issue is with my input or how I compiled. Description of system and input
files below:

System: TACC Frontera compiled with intel19 and the make.inc.ifort file.
I'm using the MKL library and modified the mkl libpath in make.inc.ifort to
point to the right location. No issues when compiling and "wannier90.x -pp"
runs without any issues too.

contents of pbwo4.win (1000 kpoints are truncated):
begin projections
random
end projections
guiding_centres=true

num_bands = 16
num_wann = 16

iprint = 2
dis_num_iter =  500
dis_win_max =   9.0
dis_froz_max =  9.0
dis_conv_tol     = 1.0d-9
dis_conv_window  = 20

num_iter  =   5000
conv_tol        = 1.0d-9
conv_window     = 20
mp_grid = 10 10 10

begin unit_cell_cart
Ang
0.0000000000000000    5.6128862829189758    0.0000000000000000
4.9874188999999998    0.0000000000000000    0.0000000000000000
0.0000000000000000   -4.2185204449493545  -12.9777995413697234
end unit_cell_cart

write_u_matrices = .true.
write_xyz = .true.

#restart = plot
BANDS_PLOT = TRUE
BANDS_PLOT_FORMAT = gnuplot
BANDS_NUM_POINTS = 100

BEGIN KPOINT_PATH
G 0.000 0.000 0.000  Z 0.000 0.500 0.000
Z 0.000 0.500 0.000  D 0.000 0.500 0.500
D 0.000 0.500 0.500  B 0.000 0.000 0.500
B 0.000 0.000 0.500  G 0.000 0.000 0.000
G 0.000 0.000 0.000  A -0.500 0.000 0.500
A -0.500 0.000 0.500  E -0.500 0.500 0.500
E -0.500 0.500 0.500  Z 0.000 0.500 0.000
Z 0.000 0.500 0.000  C -0.500 0.500 0.000
C -0.500 0.500 0.000  Y -0.500 0.000 0.000
Y -0.500 0.000 0.000  G 0.000 0.000 0.000
END KPOINT_PATH

begin atoms_frac
Pb   0.1679799000000000    0.3033784899999999    0.6510552800000000
Pb   0.8320201000000000    0.8033784900000001    0.8489447200000000
Pb   0.8320201000000000    0.6966215100000001    0.3489447200000000
Pb   0.1679799000000000    0.1966215100000001    0.1510552800000000
W    0.6119139800000002    0.7507408600000001    0.5773005600000001
W    0.3880860199999998    0.2507408600000001    0.9226994399999999
W    0.3880860199999998    0.2492591399999999    0.4226994399999999
W    0.6119139800000002    0.7492591399999999    0.0773005600000001
O    0.7282079600000000    0.4559118599999999    0.5179289499999999
O    0.2717920400000000    0.9559118600000001    0.9820710500000001
O    0.2717920400000000    0.5440881400000001    0.4820710500000001
O    0.7282079600000000    0.0440881400000001    0.0179289499999999
O    0.3917558500000000    0.0565561700000001    0.5614836900000000
O    0.6082441500000000    0.5565561700000001    0.9385163100000000
O    0.6082441500000000    0.9434438299999999    0.4385163100000000
O    0.3917558500000000    0.4434438299999999    0.0614836900000000
O    0.9097576700000001    0.8854765500000000    0.6490210500000000
O    0.0902423299999999    0.3854765500000000    0.8509789500000000
O    0.0902423299999999    0.1145234500000000    0.3509789500000000
O    0.9097576700000001    0.6145234500000000    0.1490210500000000
O    0.5403943700000000    0.6068396200000001    0.6868019599999999
O    0.4596056300000000    0.1068396200000001    0.8131980400000001
O    0.4596056300000000    0.3931603799999999    0.3131980400000001
O    0.5403943700000000    0.8931603799999999    0.1868019599999999
end atoms_frac

begin kpoints
  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.10000000
  0.00000000  0.00000000  0.20000000
  0.00000000  0.00000000  0.30000000
                           .
                           .
                           .
Error messages:

[image: Screen Shot 2023-04-25 at 1.42.05 PM.png]
[image: Screen Shot 2023-04-25 at 1.42.26 PM.png]

Your help and suggestions are very much appreciated,
Payden
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