[gmx-users] Re: gmx-users Digest, Vol 83, Issue 123

Thomas Koller koller-thomas at gmx.de
Thu Mar 17 14:54:17 CET 2011


I managed it now. Thanks for all your help.

Thomas
-------- Original-Nachricht --------
> Datum: Thu, 17 Mar 2011 14:26:46 +0100 (CET)
> Von: gmx-users-request at gromacs.org
> An: gmx-users at gromacs.org
> Betreff: gmx-users Digest, Vol 83, Issue 123

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> Today's Topics:
> 
>    1. installation of gromacs (Thomas Koller)
>    2. Re: installation of gromacs (Mark Abraham)
>    3. Re: installation of gromacs (Diego Enry)
>    4. Re: installation of gromacs (Justin A. Lemkul)
>    5. Re: installation of gromacs (Mark Abraham)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Thu, 17 Mar 2011 12:24:46 +0100
> From: "Thomas Koller" <koller-thomas at gmx.de>
> Subject: [gmx-users] installation of gromacs
> To: gmx-users at gromacs.org
> Message-ID: <20110317112446.249410 at gmx.net>
> Content-Type: text/plain; charset="utf-8"
> 
> Now I get this again:
> 
> checking for fftw3.h... configure: error: Cannot find the default external
> FFT library (fftw3).
> 
> Please follow my way:
> 
> i) I unpacke fftw and gromacs to two folders.
> iii) I go the the fftw folder and make:
>     - ./configure --prefix=$HOME/local/fftw3 --enable-sse --enable-shared 
>  --enable-float
>     - make -j
>     - make install
>     - export CPPFLAGS="-I/home/local/fftw/include"
>     - export LDFLAGS="-L/home/local/fftw/lib"
> 
> iii) Then I go (cd) to the folder gromacs-4.0.7
>     - ./configure --prefix=$HOME/local/gromacs
>     - Now I get the error writen above.
> 
> Is my way wrong, do I have to insert the fftw folder into the gromacs
> folder, is the sequence wrong?
> 
> I wish I can have access soon. :(
> 
> Thomas
> 
> -- 
> Empfehlen Sie GMX DSL Ihren Freunden und Bekannten und wir
> belohnen Sie mit bis zu 50,- Euro! https://freundschaftswerbung.gmx.de
> 
> 
> ------------------------------
> 
> Message: 2
> Date: Thu, 17 Mar 2011 22:28:33 +1100
> From: Mark Abraham <mark.abraham at anu.edu.au>
> Subject: Re: [gmx-users] installation of gromacs
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <7640bbf378.4d828b11 at anu.edu.au>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> 
> 
> On 17/03/11, Thomas Koller  <koller-thomas at gmx.de> wrote:
> > Now I get this again:
> > 
> > checking for fftw3.h... configure: error: Cannot find the default
> external FFT library (fftw3).
> > 
> 
> > 
> > 
> > Please follow my way:
> > 
> > i) I unpacke fftw and gromacs to two folders.
> > iii) I go the the fftw folder and make:
> >     - ./configure --prefix=$HOME/local/fftw3 --enable-sse
> --enable-shared   --enable-float
> > 
> 
> You've installed in /home/local/fftw3...
> 
> > 
> >     - make -j
> >     - make install
> >     - export CPPFLAGS="-I/home/local/fftw/include"
> >     - export LDFLAGS="-L/home/local/fftw/lib"
> > 
> 
> ... but told configure later to look in /home/local/fftw
> 
> That doesn't work.
> 
> Even when it does, it's likely that you'll still need to look at the last
> few hundred lines of config.log to actually diagnose the problem...
> 
> Mark
> 
> > 
> > 
> > iii) Then I go (cd) to the folder gromacs-4.0.7
> >     - ./configure --prefix=$HOME/local/gromacs
> >     - Now I get the error writen above.
> > 
> > Is my way wrong, do I have to insert the fftw folder into the gromacs
> folder, is the sequence wrong?
> > 
> > I wish I can have access soon. :(
> > 
> > Thomas
> > 
> > -- 
> > Empfehlen Sie GMX DSL Ihren Freunden und Bekannten und wir
> > belohnen Sie mit bis zu 50,- Euro! https://freundschaftswerbung.gmx.de
> > -- 
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > Please don't post (un)subscribe requests to the list. Use the 
> > www interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > 
> > 
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> ------------------------------
> 
> Message: 3
> Date: Thu, 17 Mar 2011 12:31:04 +0100
> From: Diego Enry <diego.enry at gmail.com>
> Subject: Re: [gmx-users] installation of gromacs
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID:
> 	<AANLkTin+hHONkdrxnwd4qPVsroJaxUHu3A4jnaSuuz_b at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
> 
> You got this wrong
> export CPPFLAGS="-I/home/local/fftw/include"
> export LDFLAGS="-L/home/local/fftw/lib"
> 
> replace by this
> export CPPFLAGS="-I$HOME/local/fftw/include"
> export LDFLAGS="-L$HOME/local/fftw/lib"
> 
> 
> On Thu, Mar 17, 2011 at 12:24 PM, Thomas Koller <koller-thomas at gmx.de>
> wrote:
> > Now I get this again:
> >
> > checking for fftw3.h... configure: error: Cannot find the default
> external FFT library (fftw3).
> >
> > Please follow my way:
> >
> > i) I unpacke fftw and gromacs to two folders.
> > iii) I go the the fftw folder and make:
> >    - ./configure --prefix=$HOME/local/fftw3 --enable-sse
> --enable-shared   --enable-float
> >    - make -j
> >    - make install
> >    - export CPPFLAGS="-I/home/local/fftw/include"
> >    - export LDFLAGS="-L/home/local/fftw/lib"
> >
> > iii) Then I go (cd) to the folder gromacs-4.0.7
> >    - ./configure --prefix=$HOME/local/gromacs
> >    - Now I get the error writen above.
> >
> > Is my way wrong, do I have to insert the fftw folder into the gromacs
> folder, is the sequence wrong?
> >
> > I wish I can have access soon. :(
> >
> > Thomas
> >
> > --
> > Empfehlen Sie GMX DSL Ihren Freunden und Bekannten und wir
> > belohnen Sie mit bis zu 50,- Euro! https://freundschaftswerbung.gmx.de
> > --
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> 
> 
> 
> -- 
> Diego Enry B. Gomes
> Laboratório de Modelagem e Dinamica Molecular
> Universidade Federal do Rio de Janeiro - Brasil.
> 
> 
> ------------------------------
> 
> Message: 4
> Date: Thu, 17 Mar 2011 07:34:23 -0400
> From: "Justin A. Lemkul" <jalemkul at vt.edu>
> Subject: Re: [gmx-users] installation of gromacs
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <4D81F1BF.8080905 at vt.edu>
> Content-Type: text/plain; charset=UTF-8; format=flowed
> 
> 
> 
> Thomas Koller wrote:
> > Now I get this again:
> > 
> > checking for fftw3.h... configure: error: Cannot find the default
> external FFT library (fftw3).
> > 
> > Please follow my way:
> > 
> > i) I unpacke fftw and gromacs to two folders.
> > iii) I go the the fftw folder and make:
> >     - ./configure --prefix=$HOME/local/fftw3 --enable-sse
> --enable-shared   --enable-float
> >     - make -j
> >     - make install
> >     - export CPPFLAGS="-I/home/local/fftw/include"
> >     - export LDFLAGS="-L/home/local/fftw/lib"
> > 
> > iii) Then I go (cd) to the folder gromacs-4.0.7
> >     - ./configure --prefix=$HOME/local/gromacs
> >     - Now I get the error writen above.
> > 
> > Is my way wrong, do I have to insert the fftw folder into the gromacs
> folder, is the sequence wrong?
> > 
> 
> Your CPPFLAGS and LDFLAGS are wrong.  If you installed FFTW in 
> $HOME/local/fftw3, then the appropriate settings are
> 
> CPPFLAGS="-I$HOME/local/fftw3/include"
> LDFLAGS="-L$HOME/local/fftw3/lib"
> 
> Note that your original error is related to the C compiler, not FFTW. 
> You've 
> been prompted several times to post relevant lines in config.log, but you 
> haven't, so please do, otherwise you (and everyone on the list) will keep 
> hacking away with no result.  What C compiler is installed on your system?
> Where is it installed?  Is it in your PATH?
> 
> -Justin
> 
> > I wish I can have access soon. :(
> > 
> > Thomas
> > 
> 
> -- 
> ========================================
> 
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
> ========================================
> 
> 
> ------------------------------
> 
> Message: 5
> Date: Fri, 18 Mar 2011 00:25:47 +1100
> From: Mark Abraham <mark.abraham at anu.edu.au>
> Subject: Re: [gmx-users] installation of gromacs
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <764088426254.4d82a68b at anu.edu.au>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> 
> 
> On 17/03/11, Diego Enry  <diego.enry at gmail.com> wrote:
> > You got this wrong
> > export CPPFLAGS="-I/home/local/fftw/include"
> > export LDFLAGS="-L/home/local/fftw/lib"
> > 
> > replace by this
> > export CPPFLAGS="-I$HOME/local/fftw/include"
> > export LDFLAGS="-L$HOME/local/fftw/lib"
> > 
> 
> This is immaterial if Thomas installed to $HOME/local/fftw3
> 
> Mark
> 
> > 
> > 
> > 
> > On Thu, Mar 17, 2011 at 12:24 PM, Thomas Koller <koller-thomas at gmx.de>
> wrote:
> > > Now I get this again:
> > >
> > > checking for fftw3.h... configure: error: Cannot find the default
> external FFT library (fftw3).
> > >
> > > Please follow my way:
> > >
> > > i) I unpacke fftw and gromacs to two folders.
> > > iii) I go the the fftw folder and make:
> > >    - ./configure --prefix=$HOME/local/fftw3 --enable-sse
> --enable-shared   --enable-float
> > >    - make -j
> > >    - make install
> > >    - export CPPFLAGS="-I/home/local/fftw/include"
> > >    - export LDFLAGS="-L/home/local/fftw/lib"
> > >
> > > iii) Then I go (cd) to the folder gromacs-4.0.7
> > >    - ./configure --prefix=$HOME/local/gromacs
> > >    - Now I get the error writen above.
> > >
> > > Is my way wrong, do I have to insert the fftw folder into the gromacs
> folder, is the sequence wrong?
> > >
> > > I wish I can have access soon. :(
> > >
> > > Thomas
> > >
> > > --
> > > Empfehlen Sie GMX DSL Ihren Freunden und Bekannten und wir
> > > belohnen Sie mit bis zu 50,- Euro! https://freundschaftswerbung.gmx.de
> > > --
> > > gmx-users mailing list    gmx-users at gromacs.org
> > > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > > Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > > Please don't post (un)subscribe requests to the list. Use the
> > > www interface or send it to gmx-users-request at gromacs.org.
> > > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > >
> > 
> > 
> > 
> > -- 
> > Diego Enry B. Gomes
> > Laboratório de Modelagem e Dinamica Molecular
> > Universidade Federal do Rio de Janeiro - Brasil.
> > -- 
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > Please don't post (un)subscribe requests to the list. Use the 
> > www interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > 
> > 
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> End of gmx-users Digest, Vol 83, Issue 123
> ******************************************

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