[Wien] Error during scf cycle

[Jameson Maibam]

Dear, Dr. Sadhna Singh
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).
 
The following is useful in                                          determining the processor's                                          generation:

http://www.intel.com/content/www/us/en/processors/processor-numbers.html

Jameson

  

________________________________
 From: Dr.Sadhna Singh <drsadhna.hpl at gmail.com>
To: wien at zeus.theochem.tuwien.ac.at 
Sent: Wednesday, 18 July 2012 11:44 AM
Subject: [Wien] Error during scf cycle
  


Dear Wien2k Users and Developers,


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.
But during the scf cycle it shows the following error:

LAPW0 END
 LAPW1 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
lapw2              000000000048D8C7  sphbes_                    65  sphbes.f
lapw2              000000000045091B  harmon_                    13  harmon.f
lapw2              000000000045E62D  l2main_                   671  l2main_tmp_.F
lapw2              0000000000474018  MAIN__                    564  lapw2_tmp_.F
lapw2              0000000000403CBC  Unknown               Unknown  Unknown
libc.so.6          00000036F401EC5D  Unknown               Unknown  Unknown
lapw2              0000000000403BB9  Unknown               Unknown  Unknown

>   stop error

My .bashrc file is given below,


# .bashrc

# User specific aliases and functions

alias rm='rm -i'
alias cp='cp -i'
alias mv='mv -i'

# Source global definitions
if [ -f /etc/bashrc ]; then
    . /etc/bashrc
fi

source /opt/intel/composer_xe_2011_sp1.11.339/bin/ifortvars.sh intel64

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/

export MKL_TARGET_ARCH=intel64

export INTEL_LICENSE_FILE=/opt/intel/licenses/*.lic

# added by WIEN2k: BEGIN
# --------------------------------------------------------
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.ou*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.cl*"
alias lss="ls -aslp *.sc*"
alias lse="ls -aslp *.error"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /root/WIEN"
export OMP_NUM_THREADS=1
export LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.11.339/mkl/lib/intel64/
export EDITOR="emacs"
export SCRATCH=./
export WIENROOT=/root/WIEN
export W2WEB_CASE_BASEDIR=/root/WIEN
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
# --------------------------------------------------------
# added by WIEN2k: END 


Waiting for your valuable support and coopertaion. Please do the same.

Sadhna Singh
Barkatullah University
Bhopal.

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