[Wien] Additional Library Questions

[Xudong Huai]

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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