[Wien] issue with doing structure minimization on MacPro workstation

[Gerhard Fecher]

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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