[Wien] issue with doing structure minimization on MacPro workstation

[Robert C. Albers]

Actually, the real problem is that it is a very bad idea to use two 
separate input files that have names that only differ by having one 
character that is lower case in one case and that is upper case in the 
other.  Besides causing havoc to the Mac unix version (which I believe 
is the more strict unix standard and hence will be the unix of the 
future), this is also dangerous just because of typos and other simpler 
concerns.  Wien2k should migrate to newer versions that have input files 
that actually have different names for different files rather than 
relying on capitalization to distinguish them.  It is a bad idea to try 
to be overly sophisticated by using capitalization.  It is better to 
have names that are clearly distinct.

-- 
********************************************
Robert C. Albers
Physics of Condensed Matter&  Complex Systems
Theoretical Division
Group T-4, MS B262
Los Alamos National Laboratory
Los Alamos, NM 87545
E-mail: rca at lanl.gov
Phone: (505)665-0417, Fax: (505)665-4063
********************************************


On 9/7/11 3:13 PM, Laurence Marks wrote:
> I think the answer is that you need to install a proper unix/linux,
> for instance using a virtual box.
>
> Alternatively you can go in and edit (for yourself) x_lapw so it will
> work for you, replacing all upper case names with lower case but I
> don't expect anyone will be enthusiastic to help and I expect there to
> be other problems.
>
> On Wed, Sep 7, 2011 at 3:56 PM, Jian-Xin Zhu<jxzhu at lanl.gov>  wrote:
>> Dear Peter and Wien2k users,
>>
>> It might be of interest to you.
>>
>> On Mac Pro Workstation, when we tried the command
>>
>>   run_lapw -fc 1 -p
>>
>> (in relation to the minimization of internal parameters),
>>
>> it came out the following error
>>
>> LAPW0 END
>> (standard_in) 1: illegal character: T
>> (standard_in) 1: illegal character: O
>> (standard_in) 1: illegal character: R
>> (standard_in) 1: illegal character: P
>> (standard_in) 1: illegal character: W
>> (standard_in) 2: parse error
>> (standard_in) 1: parse error
>> (standard_in) 1: parse error
>> (standard_in) 1: parse error
>>   LAPW1 END
>>   LAPW1 END
>>   LAPW1 END
>>   LAPW1 END
>>   LAPW1 END
>>   LAPW1 END
>>
>> We noticed there is a file case.inM involved in the "-fc" section of run_lapw script file
>>
>> while ($iatom<= $natom)                #cycle over all atoms
>>   set itest=$iatom
>>   @ itest ++
>>   testinput     $file.inM cont_force_test
>>     set atest=`head -$itest $file.inM |tail -1`
>>     set itest=`echo " $atest[1] + $atest[2] + $atest[3]"|bc`
>>     if ( $itest == '0' ) goto skipforce
>>   cont_force_test:
>>   if ($iatom<= 9) then
>>       set test = (`$bin/testconv -p :FOR00$iatom -c $fcut -f test_forces`)
>>   else if ($iatom<= 99) then
>>       set test = (`$bin/testconv -p :FOR0$iatom -c $fcut -f test_forces`)
>>   else
>>       set test = (`$bin/testconv -p :FOR$iatom -c $fcut -f test_forces`)
>>   endif
>>   if  !($test[1]) set ftest[1] = 0
>>   set ftest[2] = $test[2]
>>   set ftest    = ($ftest $test[3] $test[4])
>> skipforce:
>>   @ iatom ++
>> end
>>
>> In the same working directory, there is another file case.inm existing for a different purpose.
>>
>> Therefore, we suspect that these errors might be related to the fact that Mac OS X has no differentiation between
>> the lower and upper case in file naming.
>> Please let me know if you can a different understanding.
>>
>> Regards,
>>
>> --
>> ###############################
>> Jian-Xin Zhu, Ph.D
>> Theoretical Division, MS B262
>> Los Alamos National Laboratory
>> Los Alamos, New Mexico 87545
>> Phone: (505) 667 2363
>> Fax: (505) 665 4063
>> Email (main): jxzhu at lanl.gov
>> Email (backup): physjxzhu at gmail.com
>> URL: http://theory.lanl.gov
>> ###############################
>>
>>
>>
>>
>>
>>
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>>
>
>