<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span></span></div><div>Dear, Dr. Sadhna Singh</div><div>I have also experienced such type of errors some days earlier. It is better to use intel fortran composer update 3 instead of update 11. It may be necessary to give a processor-specific optimization option in the compiler settings instead of -xHost as suggested by Gavin Abo (check wien mailing list).</div><div> </div><div>The following is useful in determining the processor's generation:<br><br><a class="yiv234812790moz-txt-link-freetext" href="http://www.intel.com/content/www/us/en/processors/processor-numbers.html"
rel="nofollow" target="_blank"><font color="#0066cc">http://www.intel.com/content/www/us/en/processors/processor-numbers.html</font></a><br></div><div>Jameson</div><div><br><var id="yui-ie-cursor"></var> </div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class="hr" contentEditable="false" readonly="true"></div> <b><span style="font-weight: bold;">From:</span></b> Dr.Sadhna Singh <drsadhna.hpl@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> wien@zeus.theochem.tuwien.ac.at <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, 18 July 2012 11:44 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> [Wien]
Error during scf cycle<br> </font> </div> <br><div id="yiv1434055239"><br clear="all">Dear Wien2k Users and Developers,<br><br><br>I have installed Wien2k 11.1 on an Intel xeon processor based hp machine with linux redhat 6 and used noncommercial version of fortran+ mkl compiler l_fcompxe_intel64_2011.11.339.<br>
But during the scf cycle it shows the following error:<br><br>LAPW0 END<br> LAPW1 END<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>
lapw2 000000000048D8C7 sphbes_ 65 sphbes.f<br>lapw2 000000000045091B harmon_ 13 harmon.f<br>lapw2 000000000045E62D l2main_ 671 l2main_tmp_.F<br>
lapw2 0000000000474018 MAIN__ 564 lapw2_tmp_.F<br>lapw2 0000000000403CBC Unknown Unknown Unknown<br>libc.so.6 00000036F401EC5D Unknown Unknown Unknown<br>
lapw2 0000000000403BB9 Unknown Unknown Unknown<br><br>> stop error<br><br>My .bashrc file is given below,<br><br><br># .bashrc<br><br># User specific aliases and functions<br><br>alias rm='rm -i'<br>
alias cp='cp -i'<br>alias mv='mv -i'<br><br># Source global definitions<br>if [ -f /etc/bashrc ]; then<br> . /etc/bashrc<br>fi<br><br>source /opt/intel/composer_xe_2011_sp1.11.339/bin/ifortvars.sh intel64<br>
<br>export LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.11.339/lib/intel64:/opt/intel/composer_xe_2011_sp1.11.339/mkl/lib/intel64/<br><br>export MKL_TARGET_ARCH=intel64<br><br>export INTEL_LICENSE_FILE=/opt/intel/licenses/*.lic<br>
<br># added by WIEN2k: BEGIN<br># --------------------------------------------------------<br>alias lsi="ls -aslp *.in*"<br>alias lso="ls -aslp *.ou*"<br>alias lsd="ls -aslp *.def"<br>alias lsc="ls -aslp *.cl*"<br>
alias lss="ls -aslp *.sc*"<br>alias lse="ls -aslp *.error"<br>alias pslapw="ps -ef |grep "lapw""<br>alias cdw="cd /root/WIEN"<br>export OMP_NUM_THREADS=1<br>export LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.11.339/mkl/lib/intel64/<br>
export EDITOR="emacs"<br>export SCRATCH=./<br>export WIENROOT=/root/WIEN<br>export W2WEB_CASE_BASEDIR=/root/WIEN<br>export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin<br>export PDFREADER=acroread<br>export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.<br>
export OCTAVE_EXEC_PATH=${PATH}::<br>export OCTAVE_PATH=${STRUCTEDIT_PATH}::<br><br>export PATH=$PATH:$WIENROOT:.<br>ulimit -s unlimited<br>alias octave="octave -p $OCTAVE_PATH"<br># --------------------------------------------------------<br>
# added by WIEN2k: END <br><br><br>Waiting for your valuable support and coopertaion. Please do the same.<br><br>Sadhna Singh<br>Barkatullah University<br>Bhopal.<br>
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