[Wien] Additional Library Questions

Thu May 20 19:06:35 CEST 2021

Wien2k does not "require" libraries  -- your environment does. The message
"libfftw3.so.3 cannot open.." is because of how you have things setup. Thus
this is something you have to resolve, sorry.

With respect to the other problem, I expect that lapw1 (or lapw0) failed;
sometimes run_lapw keeps going and only fails with lapw2. Please first
check if those work, i.e. do "cat *.error".

On Thu, May 20, 2021 at 11:55 AM Xudong Huai <xhuai at g.clemson.edu> wrote:

> Thanks for your reply. I apologize for this missing information.
> I thought these modules should be loaded automatically when installed
> properly, that's why I assumed that there is a problem with the additional
> library.
>
> As for the first problem, if the modules are not loaded manually:
>
> next is dstart
>
> >   dstart  -p > & .mist        (15:18:36)  \n stop error \n
>
> [xhuai at node1643 TiC_Test_20]$
>
> [xhuai at node1643 TiC_Test_20]$ run_lapw
>
> /zfs/trangroup/WIEN2k/lapw0: error while loading shared libraries:
> libfftw3.so.3: cannot open shared object file: No such file or directory
>
> grep: *scf1*: No such file or directory
>
> grep: lapw2*.error: No such file or directory
>
>
>
> >   stop error
>
>
>
> After the modules are loaded:
>
>
> next is dstart
>
> >   dstart  -p > & .mist        (23:47:32) running dstart in single mode
>
> STOP DSTART ENDS
>
> 3.320u 0.021s 0:00.36 927.7%    0+0k 59320+392io 4pf+0w
>
>
>
> -----> check in  TiC_Test_24.outputd  if gmax > gmin, normalization
>
> xhuai: Command not found.
>
> -----> new TiC_Test_24.in0 generated
>
> -----> do you want to perform a spinpolarized calculation ? (n/y)
>
> n
>
>   init_lapw finished ok
>
>
> The second problem is, after the init_lapw finished,
>
>
> [xhuai at node1657 TiC_Test_24]$ run_lapw
>
> STOP  LAPW0 END
>
> STOP  LAPW1 END
>
> STOP LAPW2 - Error. Check file lapw2.error
>
>
>
> >   stop error
>
> [xhuai at node1657 TiC_Test_24]$ module list
>
>
>
> Currently Loaded Modules:
>
>   1) openblas/0.3.10-gcc/8.3.1   2) fftw/3.3.8-gcc/8.3.1-nompi
>
>
>
>
>
>
>
> [xhuai at node1657 TiC_Test_24]$ cat lapw2.error
>
>  'LAPW2' - can't open unit: 15
>
>  'LAPW2' -        filename: TiC_Test_24.tmp
>
> 'LAPW2' -          status: scratch      form: unformatted
>
>
> Please let me know if any other information is needed.
>
>
>
> On Thu, May 20, 2021 at 12:26 PM Laurence Marks <laurence.marks at gmail.com>
> wrote:
>
>> You have not provided enough information for anyone to do more than make
>> a wild guess!
>>
>> If there are issues with libraries, that is an issue with either or both
>> what you have in LD_LIBRARY_PATH and the modules. There is no magic about
>> Wien2k that is needed beyond standard -- which does not answer anything.
>>
>> If it is library, please provide the error message and/or use ldd to look
>> at the executables.
>>
>> On Thu, May 20, 2021 at 11:18 AM Xudong Huai <xhuai at g.clemson.edu> wrote:
>>
>>> Dear Wien2k developers,
>>>
>>> I am running wien2k version 19.1 on a supercomputer with operating
>>> system Cent OS8, fortran compiler gfortran (we also have ifort).
>>>
>>> The purpose of my calculations is to use the TiC example to check if
>>> WIEN2k is installed, compiled, and configured properly.
>>>
>>> While running the TiC example, there are two things happened.
>>> First, we need to load modules manually ("module load
>>> fftw/3.3.8-gcc/8.3.1-nompi" and "module load openblas/0.3.10-gcc/8.3.1")
>>> otherwise we cannot finish "init_lapw".
>>> Second, after we finish "init_lapw" error appears when running LAPW2.
>>>
>>> We think that the problem should be related to improper installation,
>>> and we found that additional libraries are required. So we would like to
>>> ask what is the proper additional library for our system?
>>>
>>> Thank you for reading my question, any suggestion is appreciated,
>>> Xudong Huai
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>>
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>>>
>>
>>
>> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>> _______________________________________________
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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