[DFTB-Plus-User] output statement overflows record

[Szendrő Márton]

Dear Ben,

Thank you for your suggestion, it eliminated the error indeed. However when
i tried to run with the default solver i got the following error:

forrtl: severe (41): insufficient virtual memory
Image              PC                Routine            Line        Source
dftb+              00000000013A0EF0  Unknown               Unknown  Unknown
dftb+              000000000088364F  initprogram_MP_al        3222
initprogram.f90
dftb+              00000000008811FA  initprogram_MP_in        3146
initprogram.f90
dftb+              0000000000857F71  initprogram_MP_in        2124
initprogram.f90
dftb+              0000000000409A08  MAIN__                     31
dftbplus.f90
dftb+              000000000040919E  Unknown               Unknown  Unknown
libc.so.6          00000033F021ED1D  Unknown               Unknown  Unknown
dftb+              00000000004090A9  Unknown               Unknown  Unknown

I ran my 30 000 atom simulation on 140 cpu cores with a total of 420Gb ram
(distributed among 7 nodes).  Could you please help me whether this is a
bug or i just run out of memory? How much memory do i need to perform a
10^4 atom simulation? Is there a way to reduce memory consumption?

With sincere thanks,
Marton Szendro

Ben Hourahine <benjamin.hourahine at strath.ac.uk> ezt írta (időpont: 2018.
júl. 2., H, 16:46):

> Hello Szendrő,
>
> the problem is due to the same cause as
>
> https://github.com/dftbplus/dftbplus/issues/13
> The work around is to disable the write out of dftb_pin.hsd which can be
> done by setting
>
> ParserOptions = {
>   WriteHSDInput = No
> }
>
> If you are simulating very large systems, its possible that the
> experimental branch
>
> https://github.com/bhourahine/dftbplus/tree/elsi
>
> may be of use, as it includes both the ELPA and PEXSI solvers which have
> better parallel performance than ScaLAPACK. However, this code is work in
> progress so you might want to wait for it to be merged into the next major
> release.
>
> Regards
>
> Ben
>
> On 02/07/18 14:11, Szendrő Márton wrote:
>
> Dear All,
>
> I am trying to calculate the bandstructure of a very large system (circa
> 30 000 atoms) on a supercomputer cluster with MPI. (ifort 16.0.1, intel mpi
> 5.1.2, MKL 2016.1.150).
> I am wondering whether i reached some sort of physical limitations here,
> or is it a bug, because i got the following error during the run:
>
> forrtl: severe (66): output statement overflows record, unit -132, file
> /Lustre01/home/szendro/phd/hopg/dftb/rigid/dftb_pin.hsd
> Image              PC                Routine            Line        Source
> dftb+_dev          0000000000E7E3A9  Unknown               Unknown  Unknown
> dftb+_dev          0000000000ECA9A9  Unknown               Unknown  Unknown
> dftb+_dev          0000000000EC7B53  Unknown               Unknown  Unknown
> dftb+_dev          0000000000665C00  hsdparser_MP_dump         867
> hsdparser.f90
> dftb+_dev          0000000000666D4A  hsdparser_MP_dump         933
> hsdparser.f90
> dftb+_dev          0000000000666D96  hsdparser_MP_dump         935
> hsdparser.f90
> dftb+_dev          000000000066574C  hsdparser_MP_dump         836
> hsdparser.f90
> dftb+_dev          0000000000665502  hsdparser_MP_dump         811
> hsdparser.f90
> dftb+_dev          0000000000B711DB  parser_MP_parsehs         172
> parser.f90
> dftb+_dev          000000000040998D  MAIN__                     29
> dftbplus.f90
> dftb+_dev          000000000040919E  Unknown               Unknown  Unknown
> libc.so.6          00000033F021ED1D  Unknown               Unknown  Unknown
> dftb+_dev          00000000004090A9  Unknown               Unknown  Unknown
>
> I was able to succesfully run the code for 1204 atoms, so i guess the
> problem is related to the size of the system.
>
> Any help would be greatly appreciated.
>
> Best regards,
> Marton Szendro
>
>
>
>
>
>
>
> _______________________________________________
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>
>
> --
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
> 2013/4 THE Awards Entrepreneurial University of the Year
>       2012/13 THE Awards UK University of the Year
>
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>         registered in Scotland, number SC015263
>
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