[Wien] Additional Library Questions
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu May 20 19:36:37 CEST 2021
Of course, when you loaded some modules while wien2k was installed
(compiled), you also need to load these modules when you USE wien2k.
It is a "feature" of most supercomputers, that they have installed many
different software products, but they are not usable for you. However,
using the module load xxx command, you make them available for you.
---------------
The lapw2 error is a known (and solved) bug with gfortran and
wien2k_19. It does not happen with ifort (which I would recommend anyway).
Either apply the fixes (check the previous mailing list postings and
apply the fixes from Gavin Abo).
Or (recommended): install WIEN2k_21, where this problem has been solved.
Regards
Am 20.05.2021 um 18:54 schrieb 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 inTiC_Test_24.outputdif 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
>
> STOPLAPW0 END
>
> STOPLAPW1 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/8.3.12) 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: scratchform: 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 <mailto: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
> <mailto: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
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> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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