[Wien] Error in Nearest neighbor program when running TiC example

Wed Jul 16 01:23:34 CEST 2008

OK, so it's not the web interface,  probably the shell scripting.

1) Do just
nn nn.def

And see if this works. The contents of nn.def should be

66,'case.outputnn','unknown','formatted',0
67,'case.nnshells','unknown','formatted',0
20,'case.struct',  'old',    'formatted',0
21,'case.struct_nn','unknown','formatted',0

where "case" is the name of the directory you are working in. Check
whether nn.def has the correct contents setup by an earlier run of "x
nn", maybe it does not.

2) Try /bin/tcsh then follow this by "x nn". This will run the scripts
from within a tcsh by force.

3) Go to the file $WIENROOT/x and change the first line to /bin/tcsh
and see if that helps. ($WIENROOT is where-ever you have it installed)

On Tue, Jul 15, 2008 at 6:13 PM, John Bevington <jbev85 at hotmail.com> wrote:
>
> I've tried running "x nn" from a terminal and get the same error.  I have Fedora 9 installed with tcsh version 6.15.00 (Astron).  Should I try a different csh?
>
> -Thanks for you help
>
> ----------------------------------------
>> Date: Tue, 15 Jul 2008 17:28:27 -0500
>> From: L-marks at northwestern.edu
>> To: wien at zeus.theochem.tuwien.ac.at
>> Subject: Re: [Wien] Error in Nearest neighbor program when running TiC        example
>>
>> Recompiling with a different version of ifort/mkl almost certainly
>> (99.999%) will have no effect. What the message indicates (probably)
>> is that there is something incompatible between the version(s) of
>> csh/tcsh that you have on your computer and the ones that the Wien2k
>> scripts expect. While fortran is a standard language and something
>> written in standard fortran will compile and run on 99.9999% of
>> computers, things like the shell commands (tcsh, csh etc) are far from
>> standard and vary horribly between different OS's and there is little
>> to no universal standard.
>>
>> Perhaps it's better to step back slightly. From the sound of it you
>> are using the web interface. Can you run simply "x nn" from a terminal
>> in the appropriate directory and see if that works. If it does you
>> know that it is the web interface. If it fails, let us know how.
>>
>>
>> On Tue, Jul 15, 2008 at 4:22 PM, John Bevington  wrote:
>>>
>>> I tried changing /bin/csh to /bin/tcsh in all *_lapw scripts but that did not correct the error.  Should I try compiling with a different version of ifort and/or mkl?
>>>
>>> ----------------------------------------
>>>> Date: Tue, 15 Jul 2008 14:07:47 +0200
>>>> From: pblaha at theochem.tuwien.ac.at
>>>> To: wien at zeus.theochem.tuwien.ac.at
>>>> Subject: Re: [Wien] Error in Nearest neighbor program when running TiC        example
>>>>
>>>> Only a vague idea:
>>>> Maybe your csh shell is not ok.
>>>>
>>>> Please edit in $WIENROOT the file x_lapw  and replace /bin/csh by /bin/tcsh
>>>>
>>>> If this works, you should maybe do this change in all *_lapw scripts (or
>>>> install a proper csh, eventually simply copying tcsh over csh).
>>>>
>>>> John Bevington schrieb:
>>>>> After compiling wien2k, I tired to run the TiC example as per the Quick Start instructions in the UG.  I can generate a structure file using StuctGen and view the TiC structure with XCRYSDEN.  However, when I try to run nn (nearest neighbors) under initialize calc I get the following error:
>>>>>
>>>>> Commandline: x nn
>>>>> Program input is: "2 "
>>>>>
>>>>> argv1: Subscript out of range.
>>>>>
>>>>> I've searched the mailing list, checked and re-checked the users guide and found nothing.  Am I missing something simple?  Please help...
>>>>>
>>>>> - Thanks
>>>>>
>>>>> P.S.  My system info:
>>>>>
>>>>> Dell workstation T7400 (w/dual Xeon quad core processors)
>>>>> Fedora 9
>>>>> Intel fortran compiler 10.1.015
>>>>> Intel MKL 10.0.3.020
>>>>> wien2k v8.2
>>>>> _________________________________________________________________
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>>>>
>>>> --
>>>>
>>>>                                        P.Blaha
>>>> --------------------------------------------------------------------------
>>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>>> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>>>> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>>>> --------------------------------------------------------------------------
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>>
>>
>>
>> --
>> Laurence Marks
>> Department of Materials Science and Engineering
>> MSE Rm 2036 Cook Hall
>> 2220 N Campus Drive
>> Northwestern University
>> Evanston, IL 60208, USA
>> Tel: (847) 491-3996 Fax: (847) 491-7820
>> email: L-marks at northwestern dot edu
>> Web: www.numis.northwestern.edu
>> Commission on Electron Diffraction of IUCR
>> www.numis.northwestern.edu/IUCR_CED
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED