<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">In the volume optimization how to solve the following error in the performing run optimize.job<div>The error file is in lapw1.error,</div><div>The message in it is</div><div>'INILPW' -can't open unit:18</div><div>'INILPW' - filename: CeB6_vol.vsp</div><div>'INILPW' - status: old form: formated</div><div>'LAPW1' - INILPW aborted unsucessfully.<br><br>--- On <b>Mon, 21/6/10, Peter Blaha <i><pblaha@theochem.tuwien.ac.at></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Peter Blaha <pblaha@theochem.tuwien.ac.at><br>Subject: Re: [Wien] k-point parallelization in WIEN2K_09.1<br>To: "A Mailing list for WIEN2k users"
<wien@zeus.theochem.tuwien.ac.at><br>Date: Monday, 21 June, 2010, 12:57 PM<br><br><div class="plainMail">Thanks for the info.<br><br>It was detected before and in WIEN2k_10.1 it is already corrected.<br><br>Renate Dohmen schrieb:<br>> Dear Prof. Blaha,<br>> <br>> may I point out a mistake in the siteconfig file of Wien2k_09.2 we shortly detected when one of our users at RZG had a problem. The questionable section (l. 842-852) is<br>> <br>> ------------ part of siteconfig ----------------------------<br>> if !("$input" == "") then<br>> if ($input == "y" || $input == "Y") then<br>> echo "setenv USE_REMOTE 0" >parallel_options<br>> echo "setenv MPI_REMOTE 0" >parallel_options<br>> echo "setenv WIEN_GRANULARITY 1"
>>parallel_options<br>> set shmem<br>> else<br>> echo "setenv USE_REMOTE 1" >parallel_options<br>> echo "setenv MPI_REMOTE 1" >parallel_options<br>> echo "setenv WIEN_GRANULARITY 1" >>parallel_options<br>> endif<br>> ------------ part of siteconfig ------------------------------<br>> <br>> I think in line 845 it has to be:<br>> echo "setenv MPI_REMOTE 0" >>parallel_options<br>> and in line 850:<br>> echo "setenv MPI_REMOTE 1" >>parallel_options<br>> because otherwise parallel_options file is overwritten and the setting of USE_REMOTE is
lost.<br>> <br>> The mail of Khakhaber Jandieri reminded me that I wanted to inform you about this.<br>> <br>> Best regards,<br>> Renate Dohmen<br>> <br>> Kakhaber Jandieri wrote:<br>>> Dear Prof. Blaha<br>>> <br>>> setenv USE_REMOTE 1 solved all existed problems.<br>>> k-point parallelization runs successfully in WIEN2K_09.1 with correct distribution of the tasks between the reserved nodes.<br>>> MPI-parallelization is also OK.<br>>> <br>>> Thank you very much.<br>>> <br>>> <br>> ------------------------------<br>> Dr. Renate Dohmen<br>> Rechenzentrum Garching der MPG<br>> Boltzmannstr. 2<br>> D-85748 Garching<br>> Tel.: +49 - 89 - 3299 2235<br>> Fax: +49 - 89 - 3299 1301<br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at"
href="/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br>-- <br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: <a ymailto="mailto:blaha@theochem.tuwien.ac.at" href="/mc/compose?to=blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/"
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