<div dir="ltr"><div>Thank you so much for the help!</div><div><br></div><div>Xudong<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 20, 2021 at 1:36 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Of course, when you loaded some modules while wien2k was installed <br>
(compiled), you also need to load these modules when you USE wien2k.<br>
<br>
It is a "feature" of most supercomputers, that they have installed many <br>
different software products, but they are not usable for you. However, <br>
using the module load xxx command, you make them available for you.<br>
<br>
---------------<br>
The lapw2 error is a known (and solved) bug with gfortran and <br>
wien2k_19. It does not happen with ifort (which I would recommend anyway).<br>
<br>
Either apply the fixes (check the previous mailing list postings and <br>
apply the fixes from Gavin Abo).<br>
Or (recommended): install WIEN2k_21, where this problem has been solved.<br>
<br>
Regards<br>
<br>
Am 20.05.2021 um 18:54 schrieb Xudong Huai:<br>
> Thanks for your reply. I apologize for this missing information.<br>
> I thought these modules should be loaded automatically when installed <br>
> properly, that's why I assumed that there is a problem with the <br>
> additional library.<br>
> <br>
> As for the first problem, if the modules are not loaded manually:<br>
> <br>
> next is dstart<br>
> <br>
>>dstart-p > & .mist(15:18:36)\n stop error \n<br>
> <br>
> [xhuai@node1643 TiC_Test_20]$<br>
> <br>
> [xhuai@node1643 TiC_Test_20]$ run_lapw<br>
> <br>
> /zfs/trangroup/WIEN2k/lapw0: error while loading shared libraries: <br>
> libfftw3.so.3: cannot open shared object file: No such file or directory<br>
> <br>
> grep: *scf1*: No such file or directory<br>
> <br>
> grep: lapw2*.error: No such file or directory<br>
> <br>
>>stop error<br>
> <br>
> <br>
> <br>
> After the modules are loaded:<br>
> <br>
> <br>
> next is dstart<br>
> <br>
>>dstart-p > & .mist(23:47:32)running dstart in single mode<br>
> <br>
> STOP DSTART ENDS<br>
> <br>
> 3.320u 0.021s 0:00.36 927.7%0+0k 59320+392io 4pf+0w<br>
> <br>
> -----> check inTiC_Test_24.outputdif gmax > gmin, normalization<br>
> <br>
> xhuai: Command not found.<br>
> <br>
> -----> new TiC_Test_24.in0 generated<br>
> <br>
> -----> do you want to perform a spinpolarized calculation ? (n/y)<br>
> <br>
> n<br>
> <br>
> init_lapw finished ok<br>
> <br>
> <br>
> The second problem is, after the init_lapw finished,<br>
> <br>
> <br>
> [xhuai@node1657 TiC_Test_24]$ run_lapw<br>
> <br>
> STOPLAPW0 END<br>
> <br>
> STOPLAPW1 END<br>
> <br>
> STOP LAPW2 - Error. Check file lapw2.error<br>
> <br>
>>stop error<br>
> <br>
> [xhuai@node1657 TiC_Test_24]$ module list<br>
> <br>
> Currently Loaded Modules:<br>
> <br>
> 1) openblas/0.3.10-gcc/8.3.12) fftw/3.3.8-gcc/8.3.1-nompi<br>
> <br>
> [xhuai@node1657 TiC_Test_24]$ cat lapw2.error<br>
> <br>
> 'LAPW2' - can't open unit: 15<br>
> <br>
> 'LAPW2' - filename: TiC_Test_24.tmp<br>
> <br>
> 'LAPW2' -status: scratchform: unformatted<br>
> <br>
> <br>
> Please let me know if any other information is needed.<br>
> <br>
> <br>
> <br>
> On Thu, May 20, 2021 at 12:26 PM Laurence Marks <br>
> <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a> <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>> wrote:<br>
> <br>
> You have not provided enough information for anyone to do more than<br>
> make a wild guess!<br>
> <br>
> If there are issues with libraries, that is an issue with either or<br>
> both what you have in LD_LIBRARY_PATH and the modules. There is no<br>
> magic about Wien2k that is needed beyond standard -- which does not<br>
> answer anything.<br>
> <br>
> If it is library, please provide the error message and/or use ldd to<br>
> look at the executables.<br>
> <br>
> On Thu, May 20, 2021 at 11:18 AM Xudong Huai <<a href="mailto:xhuai@g.clemson.edu" target="_blank">xhuai@g.clemson.edu</a><br>
> <mailto:<a href="mailto:xhuai@g.clemson.edu" target="_blank">xhuai@g.clemson.edu</a>>> wrote:<br>
> <br>
> Dear Wien2k developers,<br>
> <br>
> I am running wien2k version 19.1 on a supercomputer with<br>
> operating system Cent OS8, fortran compiler gfortran (we also<br>
> have ifort).<br>
> <br>
> The purpose of my calculations is to use the TiC example to<br>
> check if WIEN2k is installed, compiled, and configured properly.<br>
> <br>
> While running the TiC example, there are two things happened.<br>
> First, we need to load modules manually ("module load<br>
> fftw/3.3.8-gcc/8.3.1-nompi" and "module load<br>
> openblas/0.3.10-gcc/8.3.1") otherwise we cannot finish "init_lapw".<br>
> Second, after we finish "init_lapw" error appears when running<br>
> LAPW2.<br>
> <br>
> We think that the problem should be related to improper<br>
> installation, and we found that additional libraries are<br>
> required. So we would like to ask what is the proper additional<br>
> library for our system?<br>
> <br>
> Thank you for reading my question, any suggestion is appreciated,<br>
> Xudong Huai<br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DV0TendZfrrGc4qg1VoUqcADRyD2TFfxReBYZXwITFrZdiSVVb-6DoZ9Fs-JARJomua5Fw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DV0TendZfrrGc4qg1VoUqcADRyD2TFfxReBYZXwITFrZdiSVVb-6DoZ9Fs-JARJomua5Fw$</a><br>
> <<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DV0TendZfrrGc4qg1VoUqcADRyD2TFfxReBYZXwITFrZdiSVVb-6DoZ9Fs-JARJomua5Fw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DV0TendZfrrGc4qg1VoUqcADRyD2TFfxReBYZXwITFrZdiSVVb-6DoZ9Fs-JARJomua5Fw$</a>><br>
> <br>
> SEARCH the MAILING-LIST at:<br>
> <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DV0TendZfrrGc4qg1VoUqcADRyD2TFfxReBYZXwITFrZdiSVVb-6DoZ9Fs-JARLk1V55xQ$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DV0TendZfrrGc4qg1VoUqcADRyD2TFfxReBYZXwITFrZdiSVVb-6DoZ9Fs-JARLk1V55xQ$</a><br>
> <<a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DV0TendZfrrGc4qg1VoUqcADRyD2TFfxReBYZXwITFrZdiSVVb-6DoZ9Fs-JARLk1V55xQ$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DV0TendZfrrGc4qg1VoUqcADRyD2TFfxReBYZXwITFrZdiSVVb-6DoZ9Fs-JARLk1V55xQ$</a>><br>
> <br>
> <br>
> <br>
> <br>
> -- <br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering<br>
> Northwestern University<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu/" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu/</a>><br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought" Albert Szent-Györgyi<br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> <br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a><br>
-------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>