<div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Hi Fecher and all Wien users,</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Thanks for your suggestions.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>I have installed latest version of Wien2k with fortran compiler 10 and mkl 9.1.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>The problem is resolved at present. No segmentation fault occurs in Al2O3 supercell with 20 Bohr slab (same all previous inputs).</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>But a remarkable change I have noticed that number of plane waves of the system is reduced to 3 lakhs something from 5 lakhs something. I don't know is it change my calculation a lot or not?</FONT></div> <div class=MsoNormal
style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"> <?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Regards.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Swati.</FONT></div><BR><BR><B><I>Gerhard Fecher <fecher@uni-mainz.de></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">The Intel homepage tells:<BR><BR>The Intel Fortran Compilers 8.0 or higher allocate more<BR>temporaries on the stack than previous Intel Fortran<BR>compilers. Temporaries include automatic arrays and array sub-sections<BR>corresponding to actual arguments. If the program is not afforded<BR>adequate stack space at runtime relative to the total size of the<BR>temporaries, the program will terminate with a
segmentation fault on<BR>Linux. On Linux, the stack space can be increased<BR>using (e.g. ulimit -s unlimited) for bash shell or (e.g. <BR>limit stacksize unlimited) for csh shell.<BR><BR>For Intel Fortran Compilers 10.0: The heap-arrays compiler<BR>option directs the compiler to put the automatic arrays and arrays<BR>created for temporary computations on the heap instead of the stack.<BR><BR>Note: The size of "unlimited" varies by Linux<BR>configuration, so you may need to specify a larger, specific number to<BR>ulimit (for example, 999999999). On Linux also note<BR>that many 32bit Linux distributions ship with a pthread<BR>static library (libpthread.a) that at runtime will fix the<BR>stacksize to 2093056 bytes regardless of the ulimit setting. To<BR>avoid this problem do not link with the -static option or the<BR>-fast option. Instead of -fast, use options: -ipo -O3<BR>-no-prec-div -xP. This only affects the 32bit Linux<BR>distributions and does not apply to the 64bit
Linux<BR>distributions.<BR><BR>So it is seems to be just another handbook-not-read-error. :-(<BR><BR><BR>-----Ursprüngliche Nachricht-----<BR>Von: wien-bounces@zeus.theochem.tuwien.ac.at im Auftrag von swati chaudhury<BR>Gesendet: Di 02.10.2007 08:37<BR>An: A Mailing list for WIEN2k users<BR>Betreff: [Wien] supercell problem of Al2O3<BR><BR>Dear all Wien users,<BR>I want to calculate Al2O3 supercell with slab in Wien2k.Upto 18 Bohr slab, the calculation is o.k with RKmax=5.50 and Rmt=1.66,k-point=1.<BR>When the slab is 20 bohr, I have got lapw1 error i.e. segmentation fault message.<BR>I have already done, ulimit -s unlimited -in bashrc.<BR>limit stacksize unlimited-in lapw0para &x_lapw .<BR><BR>So ,what can I do now? Please suggest me.<BR>Thanks.<BR>swati <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>