[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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