Re: [Wien] Please help with wannier90 error?

[Elias Assmann]

Dear Yukio Watanabe,

I am taking this to the Wien2k mailing list for the benefit of other users.

On 07/03/2016 08:27 AM, Yukio Watanabe wrote:
> After the standard scf, I could go to "write_inwplot" without error 
> messages. In the next step, I encountered the following error: 
> 
> [we@localhost GaAs-W]$ x wplot -wf 1
>  written on 24Jun2016 at 14:29:29 
> forrtl: fatal error (24): reached the end of the file during reading unit 32, 
> file  /home/we/W/out/exerciseX/GaAs-MLWF/GaAs-W/GaAs-W.chk
> Image  PCRoutineLineSource
>  
> wplotc 0048CC83  Unknown   Unknown  Unknown
> wplotc 004B8844  Unknown   Unknown  Unknown
> wplotc 0042AF3C  main2_.R  180  main.F
> wplotc 004035AE  MAIN__ 61  wplot.f
> wplotc 004030DE  Unknown   Unknown  Unknown
> libc.so.6  2AD36C429B15  Unknown   Unknown  Unknown
> wplotc 00402FE9  Unknown   Unknown  Unknown
> 0.002u 0.006s 0:00.00 0.0%0+0k 0+16io 0pf+0w
> error: command   /home/we/W/w14/wplotc wplot.def 1   failed

That sounds like Wannier90's “checkpoint” file ‘case.chk’ is incomplete
or missing.  Did ‘w2w’ and ‘wannier90’ run properly before ‘wplot’?


Elias




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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Elias Assmann]

Dear Niraj,

On 07/02/2016 02:57 AM, Niraj Aryal wrote:
> Thank you Elias. The newer version of w2w ran without giving any
> errors for test case. I will do more tests and let you know.

Good to hear, and thank you for reporting the compilation error.

> For this, I used the executables from the old SRC_trig directory and
> they work fine with the new w2w executable.

This should pose no problems, except that there have been some
bugfixes in write_win_backend.

> write_win_backend.f(292): error #6460: This is not a field name that
> is defined in the encompassing structure.

L. 292 is the empty line after

do i=1,inwf%Nproj
   print fmt_centers, centers(i)
end do

I can only assume that the error refers to inwf%Nproj.  This is a bit
odd because this and other fields of the same structure are used
throughout that file.  Are there any other errors?  What compiler and
version are you using?

Also, can you make sure that write_inwf_backend.f is compiled against
the new util_w2w.F?  For instance, compile it in the wien2wannier
source directory rather than the Wien2k one (“cd
wien2wannier/SRC_trig; make write_win_backend”).


Elias

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   




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Re: [Wien] problem with parralel execution

[Peter Blaha]

The error is in lapw0.

This points to a problem with the fftw3 mpi-installation.


On 07/01/2016 08:56 AM, remi marchal wrote:

Dear Wien-Users,

I have compiled successfully (at least without any error during the
compilation) WIEN2K_14 with openmpi-1.10, intel16 with mkl support and
gcc on Linux (Debian 8). Openmpi have been compiled with ifort16.

Everything works fine in serial for the TiC example but when I move to
parallel version (each Kpoint computed with 2 CPUS), the calculation
crashed with the following error message:

lapw0para -up lapw0.def

starting parallel lapw0 at vendredi 1 juillet 2016, 08:52:32 (UTC+0200)
 .machine0 : 2 processors
[*:13545] *** An error occurred in MPI_Comm_rank
[*:13545] *** reported by process [3506765825,1]
[*:13545] *** on communicator MPI_COMM_WORLD
[*:13545] *** MPI_ERR_COMM: invalid communicator
[*:13545] *** MPI_ERRORS_ARE_FATAL (processes in this communicator
will now abort,
[*:13545] ***and potentially your MPI job)
[*:13542] 1 more process has sent help message help-mpi-errors.txt /
mpi_errors_are_fatal
[*:13542] Set MCA parameter "orte_base_help_aggregate" to 0 to see
all help / error messages

bellow is my .machines file:
lapw0:localhost localhost
1:localhost localhost
granularity:1
extrafine:1
lapw2_vector_split:1

Do you have so idea to solve this problem.

Regards

Rémi






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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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