Dear Joachim,<br> <br> Thanks a lot! Yes, I treated our distributed memory architecture to be shared memory one by mistake. <br> <br> One more question, in one case, I requested 4 processors and it worked okay for lapw0 and lapw1, however, there is one lapw2 processor (all other 3 finished quite soon) never finished without any error message. There are no more output for the processor after the lines:<br> --------------------------------------------------------------------<br> W A V E F U N C T I O N S AND C H A R G E S IN S P H E R E S<br> --------------------------------------------------------------------<br> <br> <br> <br> <br> :POS001: AT.NR. -1 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1<br> <br> <br>
NOT EQUIV ATOM Sn1 LOCAL ROTATION MATRIX<br> <br> Have anybody met this kind of problem? Could you please help me to see what probably happens in my calculations?<br> <br> Thanks in advance!<br> <br> Stargmoon<br><br><b><i>Joachim Luitz <buero@luitz.at></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> stargmoon wrote:<br><br>> Recently, I am trying wien2k on our new cluster. The problem I met is, <br>> I have .machines file (I am sure the format of this file is correct), <br>> I try command run_lapw with option "-p". Yes, the program run with <br>> k-points parallel, however, all excutables go to the same node (the <br>> first node given in .machines file). Could anybody please tell me what <br>> is the possible reason for my problem?<br><br>Did you by any change answer "yes" on the question whether you
have a <br>"shared memory architecture" during the run of siteconfig ?<br><br>Rerun siteconfig, answer "n" on this question and try again.<br><br>Best<br> Joachim<br><br>--<br>luitz.at - Interfacing Art, Science and Technology<br><br>Dipl.-Ing. Joachim Luitz KEG | Wohlmuthgasse 18 | A-3003 Gablitz<br>Tel.: +43 2231 612540 | Fax +43 2231 612544 | buero@luitz.at<br>http://www.luitz.at<br><br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><p>
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