[Pw_forum] dos.x : segmentation fault occurred

[Andrea Ferretti]

Dear Bhushan,

a similar problem has been reported recently and discussed earlier today:

https://www.mail-archive.com/pw_forum@pwscf.org/msg32918.html

The seg fault is connected with the use of tetrehedra occupations in 
QE-6.1 when running dos.x  .
In your case tetraheadra are only used in the nscf run, perhaps explaining 
the reason why the problem appears only in some cases...

A fix for v6.1 can be found at the link above.
QE-6.2 by default adopts the new xml format and does not show the problem.

Andrea

> Dear Experts,
> I am trying to extract the DOS profiles for some graphene systems using Supercomputing facility.
> 
> First, I performed VC-relax and then NSCF (I have not manually updated the relaxed coordinates in the nscf input file, since nscf
> automatically reads them from previous scf run). Then I tried to execute dos.x, however I am getting segmentation fault error as shown below.
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Program DOS v.6.1 (svn rev. 13369) starts on  6Nov2017 at 23:32:32
> 
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details at
>      http://www.quantum-espresso.org/quote
> 
>      Parallel version (MPI), running on    16 processors
>      R & G space division:  proc/nbgrp/npool/nimage =      16
> 
>    Info: using nr1, nr2, nr3 values from input
> 
>    Info: using nr1, nr2, nr3 values from input
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
> dos.x              000000000073A4B1  qexml_module_mp_q        3753  qexml.f90
> dos.x              000000000055AD27  pw_restart_mp_rea        2101  pw_restart.f90
> dos.x              00000000005579E4  pw_restart_mp_pw_        1057  pw_restart.f90
> dos.x              000000000040A828  read_xml_file_            240  read_file.f90
> dos.x              0000000000406331  MAIN__                     95  dos.f90
> dos.x              000000000040621C  Unknown               Unknown  Unknown
> libc.so.6          0000003FF541ECDD  Unknown               Unknown  Unknown
> dos.x              0000000000406119  Unknown               Unknown  Unknown
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> 
> I am not getting any error, if I run dos.x directly after vc-relax. However, If I run dos.x after NSCF the error appears.
> 
> The input script for vc-relax, nscf are attached with the mail here.
> 
> I thank you very much for your precious time and knowledge.
> 
> 
> Sincerely,
> B S Bhushan
> Ph.D Scholar,
> ABV-IIITM Gwalior, India.
> 
> 
> 
>

-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it