[xcrysden] XCrySDen Digest, Vol 52, Issue 5
cj gong
khoncj at gmail.com
Sat May 19 03:33:41 CEST 2012
i am sorry to bother all of you, now i meet some problem when i install
XCrySDen .1.5.53.tar.gz<http://www.xcrysden.org/download/xcrysden-1.5.53.tar.gz>,i
am using Ubuntu 12.04 system, problems as following? who can help me ?
thanks a lot
#------------------------------#
# #
# Compiling XCRYSDEN C-code #
# #
#------------------------------#
cd C; make "TOPDIR=/home/kandy/xcrysden-1.5.53" compile
make[1]: Entering directory `/home/kandy/xcrysden-1.5.53/C'
make TOPDIR=/home/kandy/xcrysden-1.5.53
make[2]: Entering directory `/home/kandy/xcrysden-1.5.53/C'
gcc -ffast-math -funroll-loops -fPIC -DUSE_FONTS -pedantic -Wall
-DUSE_FONTS -I/usr/include/tcl8.5 -c detnsplit.c
gcc -ffast-math -funroll-loops -fPIC -DUSE_FONTS -pedantic -Wall
-DUSE_FONTS -I/usr/include/tcl8.5 -c xcAppInit.c
In file included from xcAppInit.c:23:0:
togl.h:48:19: fatal error: tcl.h: No such file or directory
compilation terminated.
make[2]: *** [xcAppInit.o] Error 1
make[2]: Leaving directory `/home/kandy/xcrysden-1.5.53/C'
make[1]: *** [compile] Error 2
make[1]: Leaving directory `/home/kandy/xcrysden-1.5.53/C'
make: *** [src-C] Error 2
another problem,
when ,./xcrysden
./xcrysden: 229: ./xcrysden: /home/kandy/xcrysden-1.5.53/bin/xcrys: not
found
2012/5/15 <xcrysden-request at democritos.it>
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> Today's Topics:
>
> 1. Re: Bug report: Calculation of 3D grids (Tone Kokalj)
> 2. Re: Bug report: Calculation of 3D grids (Georg Eickerling)
> 3. Re: Bug report: Calculation of 3D grids (Tone Kokalj)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 14 May 2012 13:00:28 +0200
> From: Tone Kokalj <tone.kokalj at ijs.si>
> Subject: Re: [xcrysden] Bug report: Calculation of 3D grids
> To: xcrysden at democritos.it
> Message-ID: <1336993228.5739.15.camel at catalyst.ijs.si>
> Content-Type: text/plain; charset="UTF-8"
>
> On Wed, 2012-05-09 at 17:15 +0200, Georg Eickerling wrote:
> > Dear Xcrysden users,
> >
> > I am mainly using Xcrysden's interface to WIEN2K and here the ability to
> > create 3D grid files of the electron density.
> >
> > I want to report a bug which might result in quite a waste of
> > computational time (LINUX Version tested only):
> >
> > ....
> >
> > My current workaround:
> >
> > In :
> > xcrysden-1.#.##-bin-semishared/Tcl/wnRunWIEN.tcl
> >
> > delete the command:
> > grab $mw
> > in lines 43 and 62
> >
> > I hope this is of interest also for other users
>
> Thanks for you report!
>
> Could you check if instead of deleting these lines, the following would
> also work:
>
> catch { grab $mw }
>
> Would this work, it would be preferred over deleting.
>
> Regards,
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
> ------------------------------
>
> Message: 2
> Date: Mon, 14 May 2012 13:22:01 +0200
> From: Georg Eickerling <georg.eickerling at physik.uni-augsburg.de>
> Subject: Re: [xcrysden] Bug report: Calculation of 3D grids
> To: xcrysden at democritos.it
> Message-ID: <4FB0EAD9.5090000 at physik.uni-augsburg.de>
> Content-Type: text/plain; charset=ISO-8859-1
>
> >
> > Could you check if instead of deleting these lines, the following would
> > also work:
> >
> > catch { grab $mw }
> >
> > Would this work, it would be preferred over deleting.
> >
>
> Yes, this also works for me. So I'll use this fix instead of deleting
> the "grab"s.
>
>
> regards
>
> Georg Eickerling
>
>
>
> ------------------------------
>
> Message: 3
> Date: Mon, 14 May 2012 13:26:03 +0200
> From: Tone Kokalj <tone.kokalj at ijs.si>
> Subject: Re: [xcrysden] Bug report: Calculation of 3D grids
> To: xcrysden at democritos.it
> Message-ID: <1336994763.13388.8.camel at catalyst.ijs.si>
> Content-Type: text/plain; charset="UTF-8"
>
> On Mon, 2012-05-14 at 13:22 +0200, Georg Eickerling wrote:
> > >
> > > Could you check if instead of deleting these lines, the following would
> > > also work:
> > >
> > > catch { grab $mw }
> > >
> > > Would this work, it would be preferred over deleting.
> > >
> >
> > Yes, this also works for me. So I'll use this fix instead of deleting
> > the "grab"s.
>
> Good! I will change the code accordingly.
>
> Regards,
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
> ------------------------------
>
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> XCrySDen mailing list
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>
> End of XCrySDen Digest, Vol 52, Issue 5
> ***************************************
>
--
生命不息，奋斗不止！
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