[Wien] About executable version
P.Novak, the author of the qtl program is presently on vacations, thus I'm not sure about it. But a quick inspection of the code makes me believe, that the qtl program for SO works only on spin-polarized mode ? On the other hand, I cannot reproduce your error message while: Expression Syntax. can you run the normal x lapw2 -so -qtl ?? Oleg Artamonov schrieb: Dear Peter, I have used Wien2k_08_executables and successfully executed SCF with SO for W. The case.inq is ** -6. 2. 1 1 2 0 0 2 1 2 ** After running qtl qtl.def the output is in case.outputq, but the output isn't affected by QSPLIT changing in case.inq. Running x qtl -so gives a message: while: Expression Syntax. Please, give me a cue where I am wrong. Thanks in advance, Oleg - Original Message - From: Peter Blaha pblaha at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Thursday, July 17, 2008 1:58 PM Subject: Re: [Wien] About executable version A new WIEN2k_08_executables.tar.gz (updated qtl) is on the web. Oleg Artamonov schrieb: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] About executable version
Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg.
[Wien] About executable version
A new WIEN2k_08_executables.tar.gz (updated qtl) is on the web. Oleg Artamonov schrieb: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] About executable version
While this will probably work, a word of caution. In some recent linux versions LD_LIBRARY_PATH is not exported when you run a job using the at command, so this may not work in all cases. The best solution is probably to ensure that the ifort/mkl libraries are appropriately added. Some options: 1) Do it via /etc/ld.so.conf.d (look at man ldconfig) 2) Compile with -static, works fine for the latest ifort 3) Add something like source /opt/intel/mkl/10.0.3.020/tools/environment/mklvars32.csh to your .cshrc, and in $WIENROOT/parallel_options and similar versions in .bashrc. On Thu, Jul 17, 2008 at 4:42 AM, Javad hashemifar jhashemifar at gmail.com wrote: a possible solution: please run the following command in the terminal: set LD_LIBRARY_PATH=$LD_LIBRARY_PATH:here write the path where you have installed libraries and then run x lapw2 -qtl if it works then add the first command to your login shell (.cshrc or .bashrc or .tcshrc) S.J. Hashemifar On Thu, Jul 17, 2008 at 10:58 AM, Oleg Artamonov arto at mail.nnz.ru wrote: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- == Seyed Javad Hashemifar, Ph.D. current address: Physics Department, University of Duisburg-Essen, 47057 Duisburg, Germany Tel:+49 203 379 4743 Fax:+49 203 379 4742 permanent address: Physics Department, Isfahan University of Technology 84154 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 --- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission on Electron Diffraction of IUCR www.numis.northwestern.edu/IUCR_CED
[Wien] About executable version
Dear Peter Blaha and S.J. Hashemifar, Thanks for quick replies, Oleg - Original Message - From: Javad hashemifar To: A Mailing list for WIEN2k users Sent: Thursday, July 17, 2008 1:42 PM Subject: Re: [Wien] About executable version a possible solution: please run the following command in the terminal: set LD_LIBRARY_PATH=$LD_LIBRARY_PATH:here write the path where you have installed libraries and then run x lapw2 -qtl if it works then add the first command to your login shell (.cshrc or .bashrc or .tcshrc) S.J. Hashemifar On Thu, Jul 17, 2008 at 10:58 AM, Oleg Artamonov arto at mail.nnz.ru wrote: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- == Seyed Javad Hashemifar, Ph.D. current address: Physics Department, University of Duisburg-Essen, 47057 Duisburg, Germany Tel:+49 203 379 4743 Fax:+49 203 379 4742 permanent address: Physics Department, Isfahan University of Technology 84154 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 --- -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080717/762254b6/attachment.html
