Could you please delete all TBTGF* files, and rerun the calculation? Alternatively, see if increasing the eta value helps.
Den fre. 8. mar. 2019 kl. 22.02 skrev Day, Zacharie <d...@email.gwu.edu>: > Hello, > > A user on my cluster is trying to process something with Siesta 4.0.2 > TBTrans_rep. The process works up until this output: > > ============================================================== > Projection Region: atoms : [ 183; 244] > Projection Region: states: [ 1639; 2172] Tot: 534 > Reading GF file, with title: > /home/rao/SIESTA/ODT/test/tbt/ODT-Au-1K.TBTGFL > Title: 'Generated GF file' > > Reading GF file, with title: > /home/rao/SIESTA/ODT/test/tbt/ODT-Au-1K.TBTGFR > Title: 'Generated GF file' > > # k-point: 1 > # k = -0.026388, 0.026388, 0.000000, w= 0.222222 > # kb = -0.166667, 0.166667, 0.000000, w= 0.222222 > After this point, the program terminates after a short period with > "Program received signal SIGSEGV, Segmentation fault." Furthermore, the > issue occurs regardless of whether it's run alone or with MPI. > GDB gives this: > > 0x00000000005071fd in transmission (usebulk=@0xffffffff, > nou=@0x21600000f3c, hk=..., sk=..., > nod=@0x66700000216, nol=@0x6c000000666, sfel=..., nor=@0x6c0, sfer=..., > zenergy=@0xbfb2c0b552857fde, gf=..., gfrgf=..., tottrans=@0x0, tt=..., > ierr=@0x0) > at transmission.f90:94 > 94 transmission.f90: No such file or directory. > in transmission.f90 > I looked at transmission.f90 but I do not understand Siesta's code well > enough to see any issues with line 94. Siesta is compiled on this cluster > as follows: > > Siesta Version : v4.0.2 > Architecture : intel-mkl > Compiler version: ifort (IFORT) 13.0.1 20121010 > Compiler flags : mpiifort -g -O0 > PP flags : -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI > > I added the -O0 when I came across some mails suggesting that Intel's > optimizations may be the culprit, however it would seem that that is not > the case here. As I am entirely stuck on this issue, I would appreciate any > assistance. > > -- > Zacharie Day > Systems Analyst > The George Washington University, SEAS Computing Facility > -- Kind regards Nick
