[QE-users] PWCOND: NAN/ SIGSEGV

[Subrata Jana]

Hi,

This error was also observed when a different version of a compiler was
loaded than that used to compile the code. Suggested was to rebuild
everything and please try this:

ftp://ftp.iitb.ac.in/LDP/en/solrhe/ch06s10.html

With Regards,
SJ


*--------------------------------------------------------------------------------------------------------------*
*SUBRATA JANA*
*Research Scholar*

*School of Physical SciencesNational Institute of Science Education and
Research (NISER), **Bhubaneswar*
*PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*

*PIN – 752050, Odisha, INDIA*

On Fri, Aug 31, 2018 at 2:14 PM, Ankit Jain <ajain at fysik.dtu.dk> wrote:

> Dear All,
>
> I am new to PWCOND calculations and I created my input files following the
> provided examples.
> I am trying to do conductance calculation for Metal-conductor-metal
> system. I am running into SIGSEGV error.
>
> Things I tried:
> - running in serial vs parallel and on larger memory machines (16 cpus
> with 128 gb memory).
> - changing ikind in the pwcond.in input from 1 to 2 as my right and left
> lead are same material.
> - setting ikind =2, and bdr = 40 in the input to pwcond.x (40 is my system
> size in the z-direction)
> - setting ikind=2 and bdl =10 and bds = 30 in the pwcond.x input file. In
> this case, program does not crash but returns NAN as non-zero value of
> transmittance.
>
> My scf.in, pwcond.in, scf.out and pwcond.out files are attached. The
> program (pwcond.x) dies with the following error:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line
> Source
> pwcond.x           0000000000BA019D  Unknown               Unknown  Unknown
> libpthread-2.17.s  00007F841B50D6D0  Unknown               Unknown  Unknown
> libiomp5.so        00007F841A2F4595  Unknown               Unknown  Unknown
> libiomp5.so        00007F841A2F42D4  Unknown               Unknown  Unknown
> libiomp5.so        00007F841A2F5F16  Unknown               Unknown  Unknown
> libiomp5.so        00007F841A2F6215  Unknown               Unknown  Unknown
> libiomp5.so        00007F841A2F6137  Unknown               Unknown  Unknown
> libiomp5.so        00007F841A2F60EF  Unknown               Unknown  Unknown
> libiomp5.so        00007F841A2F918F  Unknown               Unknown  Unknown
> libiomp5.so        00007F841A2F8F3D  Unknown               Unknown  Unknown
> libiomp5.so        00007F841A2ED4A3  Unknown               Unknown  Unknown
> libiomp5.so        00007F841A2EFD9E  Unknown               Unknown  Unknown
> pwcond.x           0000000000BE1FAA  Unknown               Unknown  Unknown
> pwcond.x           0000000000418405  compbs_                   439
> compbs.f90
> pwcond.x           0000000000425A75  do_cond_                  520
> do_cond.f90
> pwcond.x           000000000042096F  MAIN__                     22
> condmain.f90
> pwcond.x           000000000040E2EE  Unknown               Unknown  Unknown
> libc-2.17.so       00007F841B153445  __libc_start_main     Unknown
> Unknown
> pwcond.x           000000000040E1E9  Unknown               Unknown  Unknown
>
>
> Thank You,
>
> Ankit Jain
> Postdoctroal Scholar,
> DTU Physics,
> Denmark.
>
>
>
>
>
>
>
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