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@node1643 TiC_Test_20]$
[xhuai@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@node1657 TiC_Test_24]$ run_lapw
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 - Error. Check file lapw2.error
> stop error
[xhuai@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@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.ma...@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 <xh...@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
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>>
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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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