1) Run: ./siteconfig
2) Select: O specify compiler options, BLAS and LAPACK
3) Try adding "-ffree-line-length-none" to the compiler options
a) Change
Compiler options: -ffree-form -O2
to
Compiler options: -ffree-form -O2 -ffree-line-length-none
b) S Save and Quit
4) Recompile
a) Select: R Compile/Recompile
b) Select: A Compile all programs
5) Check SRC_lapw1/compile.msg, is the error resolved?
On 5/20/2015 10:33 AM, rachida lamouri wrote:
Dear all,
i'm not that good at programmation, i can't undestand what i get in
the file (SRC_lapw1/compile.msg)
this is the file SRC_lapw1/compile.msg :
------------------------------------------------------------------------
Date: Wed, 20 May 2015 10:11:37 -0600
From: gs...@crimson.ua.edu
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error on SCF calculation
As Pavel mentioned, open the SRC_lapw1/compile.msg file in a text
editor and check for error messages (e.g., enter in a terminal: gedit
$WIENROOT/SRC_lapw1/compile.msg).
On 5/20/2015 9:52 AM, rachida lamouri wrote:
Dear all,
I'm sorry, i made a careless mistake; lapw1c doesn't exist.
what should I do???
Best regards,
Rachida
> Date: Wed, 20 May 2015 17:21:47 +0200
> From: pie...@ifp.tuwien.ac.at <mailto:pie...@ifp.tuwien.ac.at>
> To: wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] error on SCF calculation
>
> Dear Rachida,
>
> Pavel asked you to check if lapw1c exists - the c at the end is
> important!
>
> Does ZnS need the complex version?
>
> Did you have any error messages during initialization?
>
> Are you able to do SCF's on example structures (the TiC example)?
>
> Best regards,
>
> Martin Pieper
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 20.05.2015 15:54, schrieb rachida lamouri:
> > Dear Pavel,
> > thank you for your contribution.
> > I checked if lapw1 exists and there is, and for version 14.2 I
have
> > tried and I had the same problem.
> > I thought it may be due to an error in the installation, if
there is a
> > trick or something to change during installation.
> >
> > Best regards.
> > Rachida.
> >
> >> From: pavel.ondra...@email.cz <mailto:pavel.ondra...@email.cz>
> >> To: wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
> >> Date: Wed, 20 May 2015 14:58:52 +0200
> >> Subject: Re: [Wien] error on SCF calculation
> >>
> >> Dear Rachida,
> >>
> >> the "hup: Command not found." line is harmless, however the
"lapw1c:
> >> Command not found" is not.
> >> It looks like the lapw1c doesn't exist. It is possible it wasn't
> >> compiled properly (especially since there are multiple known
> > problems
> >> when compiling Wien2k 13 with gfortran). Check if the lapw1c
binary
> >> exists and if not then check your compile log for errors (file
> >> compile.msg in SRC_lapw1 subfolder).
> >> Also Wien2k 14.2 is the recommended version with many compilation
> > fixes,
> >> so please upgrade to the latest version.
> >>
> >> Best regards
> >> Pavel
> >>
> >>
> >> On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
> >> > hello,
> >> > I am running wien2k_13 with gfortran compiler.
> >> > when i try to run SCF calculation for ZnS, i get this error
msg :
> >> >
> >> > hup: Command not found.
> >> > STOP LAPW0 END
> >> > /home/rachida/wien2k/lapw1c: Command not found.
> >> >
> >> > > stop error
> >> >
> >> > If you could help me I would be very honorable.
> >> > Pending a favorable response, please accept my respectful
> > greetings.
> >> > best regards.
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