weird crashes when reading dyn file
Posted: Mon Jan 07, 2019 12:28 pm
Dear all,
I am facing a problem with very "mysterious" crashes on qe-6.3; I have a fairly large calculation and EPW keeps crashing whilst reading the dyn file associated with q-point 2 (in total there are 8 q-points)
the respective file looks completely normal
and I am sure I have enough memory (it uses about 40 GB of the 120 GB requested RAM); however it crashes everytime at this point
Can anyone spot what might be wrong here? I checked bands, wannierization and phonons and they are all in excellent agreement with literature/DFT results so I think the problem lies probably elsewhere...
Best,
Chris
I am facing a problem with very "mysterious" crashes on qe-6.3; I have a fairly large calculation and EPW keeps crashing whilst reading the dyn file associated with q-point 2 (in total there are 8 q-points)
Code: Select all
forrtl: severe (59): list-directed I/O syntax error, unit 81, file /scratch/chwolf/./save/calc.dyn_q2
Image PC Routine Line Source
epw.x 0000000000FAF3A3 Unknown Unknown Unknown
epw.x 0000000000FED2FC Unknown Unknown Unknown
epw.x 0000000000FEB4E6 Unknown Unknown Unknown
epw.x 00000000004752D1 readmat_shuffle2_ 294 readmat_shuffle2.f90
epw.x 000000000042200A elphon_shuffle_wr 427 elphon_shuffle_wrap.f90
epw.x 0000000000412FEE MAIN__ 150 epw.f90
epw.x 000000000041232E Unknown Unknown Unknown
libc-2.17.so 00002B06785E7C05 __libc_start_main Unknown Unknown
epw.x 0000000000412229 Unknown Unknown Unknownthe respective file looks completely normal
Code: Select all
Dynamical matrix file
--
3 20 8 16.1171677 1.3947156 0.9692352 0.0000000 0.0000000 0.0000000
1 'Pb ' 188851.246969807
2 'Cs ' 121135.497000590
3 'Br ' 72828.0407233371
1 1 0.0000000000 0.6973578045 0.0000000000
2 1 0.5000000000 0.0000000000 0.4846176050
3 1 0.5000000000 0.6973578045 0.4846176050
4 1 0.0000000000 0.0000000000 0.0000000000
5 2 0.5570727540 0.3486789022 0.0154918030
6 2 0.9429272460 1.0460367068 0.5001094080
7 2 0.4429272460 1.0460367068 0.9537434070
8 2 0.0570727540 0.3486789022 0.4691258020
9 3 0.2930691970 0.6447902256 0.1981659231
10 3 0.2069308030 1.3421480301 0.6827835281
11 3 0.2069308030 0.7499253834 0.6827835281
12 3 0.7069308030 1.3421480301 0.7710692869
13 3 0.7069308030 0.7499253834 0.7710692869
14 3 0.7930691970 0.0525675789 0.2864516819
15 3 0.7930691970 0.6447902256 0.2864516819
16 3 0.2930691970 0.0525675789 0.1981659231
17 3 0.0137354160 1.0460367068 0.0701888503
18 3 0.4862645840 0.3486789022 0.5548064553
19 3 0.9862645840 0.3486789022 0.8990463597
20 3 0.5137354160 1.0460367068 0.4144287547
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 -0.515870652 )
1 1
0.06204696 0.00000000 0.00159792 0.00000000 0.00125248 0.00000000
0.00159792 0.00000000 0.06703137 0.00000000 -0.00435491 0.00000000
0.00125248 0.00000000 -0.00435491 0.00000000 0.08345294 0.00000000and I am sure I have enough memory (it uses about 40 GB of the 120 GB requested RAM); however it crashes everytime at this point
Code: Select all
===================================================================
irreducible q point # 2
===================================================================
Symmetries of small group of q: 4
Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 -0.498642107
2 0.000000000 0.000000000 0.498642107Can anyone spot what might be wrong here? I checked bands, wannierization and phonons and they are all in excellent agreement with literature/DFT results so I think the problem lies probably elsewhere...
Best,
Chris