[Wien] Additional Library Questions
Xudong Huai
xhuai at g.clemson.edu
Fri May 21 04:34:14 CEST 2021
Thank you so much for the help!
Xudong
On Thu, May 20, 2021 at 1:36 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> 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
> WWW: http://www.imc.tuwien.ac.at
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