[Wien] LAPW0 error
Dear?support, I tried to calculate the mBJ potential for GaAs in in zinc-blende structure. I got the following error msg in LAPW0 hup: Command not found. LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapw0 0804BA12 c3fft_1_ 119 fftpack_helpers.f lapw0 080568AF fftpack_mp_c3fft_ 397 fft_modules.F lapw0 080BECEF vresp_ 106 vresp.F lapw0 080D1E6C xcpot3_ 147 xcpot3.F lapw0 080A09A6 MAIN__ 1935 lapw0.F lapw0 0804A4E4 Unknown Unknown Unknown libc.so.6 400A24D3 Unknown Unknown Unknown stop errorHelp required.? Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/b867b729/attachment.htm
[Wien] LAPW0 error
It looks like you are using the fftpack in Wien2k 12.1. Set your compile options to use fftw3 instead (or apply the fftpack patch). Search the mailing list archive about the problem. On 1/28/2013 1:00 AM, Jameson Maibam wrote: Dear support, I tried to calculate the mBJ potential for GaAs in in zinc-blende structure. I got the following error msg in LAPW0 hup: Command not found. LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapw0 0804BA12 c3fft_1_ 119 fftpack_helpers.f lapw0 080568AF fftpack_mp_c3fft_ 397 fft_modules.F lapw0 080BECEF vresp_ 106 vresp.F lapw0 080D1E6C xcpot3_ 147 xcpot3.F lapw0 080A09A6 MAIN__ 1935 lapw0.F lapw0 0804A4E4 Unknown Unknown Unknown libc.so.6 400A24D3 Unknown Unknown Unknown stop error Help required. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/c5d241fd/attachment.htm
[Wien] LAPW0 error
The patch files and instructions could be found at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html On 1/28/2013 1:23 AM, Jameson Maibam wrote: Dar Gavin, would you please tell me how to apply the fftpack patch. Yours sincerely Jameson Maibam *From:* Gavin Abo gsabo at crimson.ua.edu *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Monday, 28 January 2013 1:40 PM *Subject:* Re: [Wien] LAPW0 error It looks like you are using the fftpack in Wien2k 12.1. Set your compile options to use fftw3 instead (or apply the fftpack patch). Search the mailing list archive about the problem. On 1/28/2013 1:00 AM, Jameson Maibam wrote: Dear support, I tried to calculate the mBJ potential for GaAs in in zinc-blende structure. I got the following error msg in LAPW0 hup: Command not found. LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapw0 0804BA12 c3fft_1_ 119 fftpack_helpers.f lapw0 080568AF fftpack_mp_c3fft_ 397 fft_modules.F lapw0 080BECEF vresp_ 106 vresp.F lapw0 080D1E6C xcpot3_ 147 xcpot3.F lapw0 080A09A6 MAIN__ 1935 lapw0.F lapw0 0804A4E4 Unknown Unknown Unknown libc.so.6 400A24D3 Unknown Unknown Unknown stop error Help required. Yours sincerely Jameson Maibam ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto: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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/e6596914/attachment.htm
[Wien] fftw3 include files
I just want to mention that, in Wien2k 12.1, SRC_lapw0 contains include files from fftw3 such as fftw3.f03 and fftw3-mpi.f03. I believe these are from version 3.3.2. For version 3.3.3 (or a future version), the include files have changed. Perhaps this might cause a problem on only some systems if the 3.3.3 library is used with the 3.3.2 include files. Option 1: Try copying the include files from 3.3.3 into SRC_lapw0 to replace the 3.3.2 files Option 2: Try renaming, moving, or deleting all the 3.3.2 include files in SRC_lapw0 and add the library path to the location of the include files in the compile settings Prof. Blaha, perhaps this might explain the problem you mentioned having with parallel fftw3. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/501d09c6/attachment-0001.htm
[Wien] fftw3 include files
Are thesese version 3.3.2 and version 3.3.3 fftw3 library files? Yours sincerely Jameson Maibam From: Gavin Abo gsabo at crimson.ua.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, 28 January 2013 3:44 PM Subject: [Wien] fftw3 include files I just want to mention that, in Wien2k 12.1, SRC_lapw0 contains include files from fftw3 such as fftw3.f03 and fftw3-mpi.f03.? I believe these are from version 3.3.2.? For version 3.3.3 (or a future version), the include files have changed.? Perhaps this might cause a problem on only some systems if the 3.3.3 library is used with the 3.3.2 include files. Option 1: Try copying the include files from 3.3.3 into SRC_lapw0 to replace the 3.3.2 files Option 2: Try renaming, moving, or deleting all the 3.3.2 include files in SRC_lapw0 and add the library path to the location of the include files in the compile settings Prof. Blaha, perhaps this might explain the problem you mentioned having with parallel fftw3. ___ 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/20130128/86856529/attachment.htm
[Wien] fftw3 include files
Yes, 3.3.2 and 3.3.3 are versions of the fftw library. You can see that the latest official version is 3.3.3 at http://fftw.org/ On 1/28/2013 3:32 AM, Jameson Maibam wrote: Are these version 3.3.2 and version 3.3.3 fftw3 library files? Yours sincerely Jameson Maibam *From:* Gavin Abo gsabo at crimson.ua.edu *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Monday, 28 January 2013 3:44 PM *Subject:* [Wien] fftw3 include files I just want to mention that, in Wien2k 12.1, SRC_lapw0 contains include files from fftw3 such as fftw3.f03 and fftw3-mpi.f03. I believe these are from version 3.3.2. For version 3.3.3 (or a future version), the include files have changed. Perhaps this might cause a problem on only some systems if the 3.3.3 library is used with the 3.3.2 include files. Option 1: Try copying the include files from 3.3.3 into SRC_lapw0 to replace the 3.3.2 files Option 2: Try renaming, moving, or deleting all the 3.3.2 include files in SRC_lapw0 and add the library path to the location of the include files in the compile settings Prof. Blaha, perhaps this might explain the problem you mentioned having with parallel fftw3. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto: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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/96bd488e/attachment.htm
