<div dir="ltr">Hi Isao (and Oliver),<div><br></div><div style> I had a similar problem in the sequential version of WIEN (Intel - Linux - ifort system). The solution was to use the fftw package from MKL as described in section 11.1.1 of the WIEN 12 User's Guide.</div>
<div style> In the parallel version, FFTW3 worked fine (at least in this Intel - Linux - ifort system). Just remember that the MPI version of FFTW3 is not compiled by default.</div><div style> All the best,</div><div style>
Luis</div><div style><br></div><div style> </div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/5/16 Isao Ohkubo <span dir="ltr"><<a href="mailto:OHKUBO.Isao@nims.go.jp" target="_blank">OHKUBO.Isao@nims.go.jp</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div lang="JA" link="blue" vlink="purple"><div><p><span lang="EN-US">Dear Wien2k users and developers,<u></u><u></u></span></p>
<p><span lang="EN-US"><u></u> <u></u></span></p><p><span lang="EN-US">I am a new user of Wien2k package. I am working with wien2k 12.01 version on ubuntu 12.04, 32 bit version. As complier, Intel composer XE 2013 is employed. I am trying to set up a TB-mBJ calculation. During SCF calculation (SrTiO3), I also got following error massages in lapw0, which is previously reported in the mailing list.<u></u><u></u></span></p>
<p><span lang="EN-US"><u></u> <u></u></span></p><p><span lang="EN-US">-----<u></u><u></u></span></p><p><span lang="EN-US">hup: Command not found.<u></u><u></u></span></p><p><span lang="EN-US"> LAPW0 END<u></u><u></u></span></p>
<p><span lang="EN-US">forrtl: severe (174): SIGSEGV, segmentation fault occurred<u></u><u></u></span></p><p><span lang="EN-US">Image PC Routine Line Source<u></u><u></u></span></p>
<p><span lang="EN-US"><u></u> <u></u></span></p><p><span lang="EN-US">lapw0 0804BD7B c3fft_1_ 119 fftpack_helpers.f<u></u><u></u></span></p><p><span lang="EN-US">lapw0 08058188 fftpack_mp_c3fft_ 397 fft_modules.F<u></u><u></u></span></p>
<p><span lang="EN-US">lapw0 080D01FC vresp_ 106 vresp.F<u></u><u></u></span></p><p><span lang="EN-US">lapw0 080E482B xcpot3_ 147 xcpot3.F<u></u><u></u></span></p>
<p><span lang="EN-US">lapw0 080AB861 MAIN__ 1935 lapw0.F<u></u><u></u></span></p><p><span lang="EN-US">lapw0 0804A624 Unknown Unknown Unknown<u></u><u></u></span></p>
<p><span lang="EN-US">libc.so.6 4154C4D3 Unknown Unknown Unknown<u></u><u></u></span></p><p><span lang="EN-US"><u></u> <u></u></span></p><p><span lang="EN-US">> stop error<u></u><u></u></span></p>
<p><span lang="EN-US">------<u></u><u></u></span></p><p><span lang="EN-US"><u></u> <u></u></span></p><p><span lang="EN-US">According to the following mailing lists, <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07174.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07174.html</a><u></u><u></u></span></p>
<p><span lang="EN-US"><u></u> <u></u></span></p><p><span lang="EN-US">fftpack library does not work well. Instead of fftpack, fftw3 were downloaded and installed as described in wien2k users guide (p190). However, unfortunately, following similar error massages appear.<u></u><u></u></span></p>
<p><span lang="EN-US"><u></u> <u></u></span></p><p><span lang="EN-US">------<u></u><u></u></span></p><p><span lang="EN-US">hup: Command not found.<u></u><u></u></span></p><p><span lang="EN-US"> LAPW0 END<u></u><u></u></span></p>
<p><span lang="EN-US">forrtl: severe (174): SIGSEGV</span>、<span lang="EN-US">segmentation fault occurred<u></u><u></u></span></p><p><span lang="EN-US">Image PC Routine Line Source <u></u><u></u></span></p>
<p><span lang="EN-US"> <u></u><u></u></span></p><p><span lang="EN-US">lapw0 080E3A7B c3fft_1_ 170 zfft3d.f<u></u><u></u></span></p><p><span lang="EN-US">lapw0 0804ACB8 fftpack_mp_c3fft_ 397 fft_modules.F<u></u><u></u></span></p>
<p><span lang="EN-US">lapw0 080C2D2C vresp_ 106 vresp.F<u></u><u></u></span></p><p><span lang="EN-US">lapw0 080D735B xcpot3_ 147 xcpot3.F<u></u><u></u></span></p>
<p><span lang="EN-US">lapw0 0809E391 MAIN__ 1935 lapw0.F<u></u><u></u></span></p><p><span lang="EN-US">lapw0 0804A624 Unknown Unknown Unknown<u></u><u></u></span></p>
<p><span lang="EN-US">libc.so.6 4154C4D3 Unknown Unknown Unknown<u></u><u></u></span></p><p><span lang="EN-US"><u></u> <u></u></span></p><p><span lang="EN-US">> stop error<u></u><u></u></span></p>
<p><span lang="EN-US">------<u></u><u></u></span></p><p><span lang="EN-US"><u></u> <u></u></span></p><p><span lang="EN-US">Can someone tell me how to solve this error?<u></u><u></u></span></p><p><span lang="EN-US"><u></u> <u></u></span></p>
<p><span lang="EN-US">Thank you very much in advance.<u></u><u></u></span></p><p><span lang="EN-US"><u></u> <u></u></span></p><p><span lang="EN-US">Isao Ohkubo<u></u><u></u></span></p><p class="MsoNormal" align="left" style="text-align:left">
<span lang="EN-US" style="font-size:10.0pt;font-family:"\00ff2d\00ff33 \0030b4\0030b7\0030c3\0030af"">----------------------------------------------------------------<u></u><u></u></span></p><p class="MsoNormal" align="left" style="text-align:left">
<span lang="EN-US" style="font-size:10.0pt;font-family:"\00ff2d\00ff33 \0030b4\0030b7\0030c3\0030af"">Isao Ohkubo<u></u><u></u></span></p><p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:10.0pt;font-family:"\00ff2d\00ff33 \0030b4\0030b7\0030c3\0030af"">National Institute for Materials Science (NIMS)<u></u><u></u></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:10.0pt;font-family:"\00ff2d\00ff33 \0030b4\0030b7\0030c3\0030af"">WPI Research Center,<u></u><u></u></span></p><p class="MsoNormal" align="left" style="text-align:left">
<span lang="EN-US" style="font-size:10.0pt;font-family:"\00ff2d\00ff33 \0030b4\0030b7\0030c3\0030af"">International Center for Materials Nanoarchitectioncs (MANA)<u></u><u></u></span></p><p class="MsoNormal" align="left" style="text-align:left">
<span lang="EN-US" style="font-size:10.0pt;font-family:"\00ff2d\00ff33 \0030b4\0030b7\0030c3\0030af"">Inorganic Nanostructures Unit, Atomic Network Materials Group<u></u><u></u></span></p><p class="MsoNormal" align="left" style="text-align:left">
<span lang="EN-US" style="font-size:10.0pt;font-family:"\00ff2d\00ff33 \0030b4\0030b7\0030c3\0030af"">E-mail: <a href="mailto:OHKUBO.Isao@nims.go.jp" target="_blank">OHKUBO.Isao@nims.go.jp</a><u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p></div></div><br>_______________________________________________<br>
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<br></blockquote></div><br></div>