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Dear Mark,<br><br>I have overlook it. Sorry.<br><br>I have already added the following two sentences in .bashrc file in my home directory (when I login as user).<br><br><div><span style="font-size: 10pt;">export
CPPFLAGS="-I/home/softwares/fftw301/include"</span></div>
<div>export LDFLAGS="-L/home/softwares/fftw301/lib"<br><br>Should I type in another lines?<br><br>Did I do any common mistakes in using the command export with .bash shell?<br><br>Should I add these two lines at the root directory as it seems I have a role as root during installation?<br><br>Please kindly give me some more guidance.<br><br>Many thanks,<br><br>Catherine<br></div> <br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">Date: Tue, 29 May 2012 18:48:15 +1000<br>From: Mark.Abraham@anu.edu.au<br>To: gmx-users@gromacs.org<br>Subject: Re: [gmx-users] How to install GROMACS in 64-bit?<br><br>
On 29/05/2012 6:37 PM, a a wrote:
<blockquote cite="mid:COL118-W591D8740DC2110F95CF87AA3050@phx.gbl">
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Dear Sir/Madam,
<div><br>
</div>
<div>Thanks for the insightful comments from the experts.
Follows the steps, I found the source of error:</div>
<div><br>
</div>
<div>This what I have done:</div>
<div><br>
</div>
<div>
<div>====================================================</div>
<div>In the following directory /home/softwares/fftw-3.0.1:</div>
<div>./configure --enable-shared
--prefix=/home/softwares/fftw301</div>
<div>make</div>
<div>make install</div>
<div><span style="font-size: 10pt;"><br>
</span></div>
<div><span style="font-size: 10pt;">In the .bash file:</span></div>
<div><span style="font-size: 10pt;">export
CPPFLAGS="-I/home/softwares/fftw301/include"</span></div>
<div>export LDFLAGS="-L/home/softwares/fftw301/lib"</div>
<div><br>
</div>
<div>go to the following directory
/home/softwares/gromacs-4.5.5:</div>
<div>./configure --enable-shared --prefix=/home/softwares/g455</div>
<div>make</div>
<div><span style="font-size: 10pt;">=============================================
==============</span></div>
<div><br>
</div>
<div>In the middle of the make, I found this error message:</div>
<div><br>
</div>
<div>==========================================================</div>
<div><br>
</div>
<div>/usr/bin/ld: /usr/local/lib/libfftw3f.a(alloc.o):
relocation R_X86_64_32 against `.rodata.str1.1' can not be
used when making a shared object; recompile with -fPIC</div>
<div>/usr/local/lib/libfftw3f.a: could not read symbols: Bad
value</div>
<div>collect2: ld returned 1 exit status</div>
<div>make[3]: *** [libmd.la] Error 1</div>
<div>make[3]: Leaving directory
`/home/softwares/gromacs-4.5.5/src/mdlib'</div>
<div>make[2]: *** [all-recursive] Error 1</div>
<div>make[2]: Leaving directory
`/home/softwares/gromacs-4.5.5/src'</div>
<div>make[1]: *** [all] Error 2</div>
<div>make[1]: Leaving directory
`/home/softwares/gromacs-4.5.5/src'</div>
<div>make: *** [all-recursive] Error 1</div>
</div>
<div><br>
</div>
<div>============================================================</div>
<div><br>
</div>
<div>It seems to be a problem of 64 and 32 bit, my workstation
is a 64 bit machine and the OS is also 64 bit, what should I
do to make sure both the <span style="font-size: 10pt;">fftw-3.0.1
library and GROMACS are compiled with 64 bit settings?</span></div>
</div>
</blockquote>
<br>
I would start by observing that those error messages pertain to an
installation of FFTW that configure found in /usr/local/lib, and not
the one in /home/softwares. You have to sort that out first, since
this error messages indicates the need to use FFTW configured with
--enable-shared, per the link I gave last time.<br>
<br>
Mark<br>
<br>--
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