[Wien] issue with doing structure minimization on MacPro workstation

[Gilles Hug]

I agree too that names should be distinct and I didn't meant that it 
should not be the case.
But history has passed and changing the names of files today yields 
back-compatibility problems. In addition, only Wien2k people can decide it.
Alternatively, reformating a disk of a Mac computer is not a big deal 
and it is much much better to have a case sensitive file system under OS 
X. Obviously, anyone can do so without annoying developers with 
complicated modifications since it solves the problem forever.
Of course in an ideal world, I would like to have both. Unfortunately, 
the real world has never been like I wanted it to be.
Regards,
Gilles



On 08/09/11 10:32, Gerhard Fecher wrote:
> I agree with Robert: "It is better to have names that are clearly distinct."
> and this is rather independent what operation system one uses
> and obviously a better idea than to re-format hard disks.
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von"Gilles Hug [gilles.hug at gmail.com]
> Gesendet: Donnerstag, 8. September 2011 09:55
> Bis: A Mailing list for WIEN2k users; jxzhu at lanl.gov
> Betreff: Re: [Wien] issue with doing structure minimization on MacPro   workstation
>
> Hi,
> Actually, you can re-format your hard disk using extended-format. Then
> the Mac will comply with Unix format. It is a bit of work but it is
> still a good idea to do so anyway if you mix with Unix stuff and share
> nfs mounting or whatsoever.
> The drawback is that file names will no more be compatible with with
> Windows, but who cares.
> Bon courage,
> Gilles
>
>
> On 07/09/11 23:13, 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
>>> ###############################
>>>
>>>
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
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