[Wien] running error! (lapw1)

[Alex Scherbatey]

On Mon, 28 Nov 2005 22:30:27 +0200, 蔡 孟秋 <caimengqiu at hotmail.com> wrote:

> Dear Alex:
>
>
>    Thank you very much for you kind comment.
>
>> Have you added something like:
>>
>> source /opt/intel/mkl70/tools/environment/mklvars32.sh
>>
>> to your ~/.bashrc file (if your shell is bash)? If not, do it.
>
>
> My Shell is bash. But How to add to the "source  
> /opt/intel/mkl70/tools/environment/mklvars32.sh" in the ".bashrc" file.
>
> My ".bashrc" file is as followed: # .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 export PATH=/opt/intel/mkl79/tools/environment/mklvars32.sh:$PATH
> # For PGI
> export PGI=/usr/pgi
> export PATH=$PGI/linux86/bin:$PATH
>
> # For ifc7
>

Look at this:

> export PATH=/opt/intel_fc_80/bin:$PATH
> export LD_LIBRARY_PATH="/opt/intel_fc_80/lib:$LD_LIBRARY_PATH"
> export MANPATH="/opt/intel_fc_80/man:${MANPATH}"

First of all, the computer of which architecture are you using?
If it is ia32, /opt/intel/mkl70/lib/32 is also needed to be added to your  
LD_LIBRARY_PATH:

export  
LD_LIBRARY_PATH="/opt/intel_fc_80/lib:/opt/intel/mkl70/lib/32:$LD_LIBRARY_PATH"

Alternatively (and more convenient) you may use the following lines  
instead of three above:

source /opt/intel_fc_80/bin/ifortvars.sh
source /opt/intel/mkl70/tools/environment/mklvars32.sh

If your architecture is 64bit, you should use mklvars64.sh script or add
/opt/intel/mkl70/lib/64 to LD_LIBRARY_PATH instead.

> #------------------------------------------------------------------------
> #------------------------------------------------------------------------
> # this is for XCRYSDEN 0.9.3; added by XCRYSDEN installation on
> # 五  9月 12 21:11:25 CST 2003
> #------------------------------------------------------------------------
> XCRYSDEN_TOPDIR=/home/mqcai/Xcrysden/XCrySDen0.9.3
> XCRYSDEN_SCRATCH=/home/mqcai/xcrys_tmp
> export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH
> PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util"
>
>
> # 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""
> export EDITOR="joe"
> export SCRATCH=./
> export WIENROOT=/home/mqcai/WIEN2k_03
> export PDFREADER=acroread
>
> export PATH=$PATH:$WIENROOT:.
> # --------------------------------------------------------
> # added by WIEN2k: END Is it right?

It seems, the rest is right.

-- 
Alex