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On 9/04/2012 1:32 PM, TH Chew wrote:
<blockquote
cite="mid:CAEonPvg-TyDt33Q1uFqfJrDwHy7x1YBuC2mFtimzYtwhsV+ydg@mail.gmail.com"
type="cite">Hi,<br>
<br>
I had similar problem. Still did not manage to compile GROMACS
with MPICH2 but OpenMPI works fine. You might want to try that
instead.<br>
</blockquote>
<br>
People report problems with MPICH. People rarely report version
numbers that work or fail. Nobody's reported an OpenMPI version that
fails. So the installation guide continues to recommend only
OpenMPI. But nobody reads that, of course :-)<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAEonPvg-TyDt33Q1uFqfJrDwHy7x1YBuC2mFtimzYtwhsV+ydg@mail.gmail.com"
type="cite"><br>
<div class="gmail_quote">On Mon, Apr 9, 2012 at 11:11 AM, Mark
Abraham <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"> On 8/04/2012 12:41 PM,
bharat gupta wrote:
<blockquote type="cite">
<div class="gmail_quote">Hi,<br>
<br>
I am trying to enable mpi fro mdrun in an already
installed gromacs-4.5.5.</div>
</blockquote>
<br>
Using a freshly unpacked tarball will eliminate some sources
of problems. Shouldn't be necessary, of course, but since
nobody can warrant something hasn't been broken
accidentally...<br>
<br>
<blockquote type="cite">
<div class="gmail_quote"> But while executing the command
make mdrun , I am getting the following errorn:-<br>
mv -f .deps/xlate.Tpo .deps/xlate.Plo<br>
/bin/sh ../../libtool --tag=CC --mode=link mpicc -O3
-fomit-frame-pointer -finline-functions -Wall
-Wno-unused -msse2 -funroll-all-loops -std=gnu99
-fexcess-precision=fast -no-undefined -version-info
6:0:0 -o <a moz-do-not-send="true"
href="http://libgmxpreprocess_mpi.la" target="_blank">libgmxpreprocess_mpi.la</a>
-rpath /usr/local/gromacs/lib add_par.lo compute_io.lo
convparm.lo fflibutil.lo gen_ad.lo gen_vsite.lo
genhydro.lo gpp_atomtype.lo gpp_bond_atomtype.lo h_db.lo
hackblock.lo hizzie.lo pdb2top.lo pgutil.lo readir.lo
readpull.lo resall.lo sorting.lo specbond.lo ter_db.lo
tomorse.lo topdirs.lo topexcl.lo topio.lo toppush.lo
topshake.lo toputil.lo tpbcmp.lo vsite_parm.lo xlate.lo
../mdlib/<a moz-do-not-send="true"
href="http://libmd_mpi.la" target="_blank">libmd_mpi.la</a>
-lnsl -lm <br>
libtool: link: cannot find the library `../mdlib/<a
moz-do-not-send="true" href="http://libmd_mpi.la"
target="_blank">libmd_mpi.la</a>' or unhandled
argument `../mdlib/<a moz-do-not-send="true"
href="http://libmd_mpi.la" target="_blank">libmd_mpi.la</a>'<br>
make[1]: *** [<a moz-do-not-send="true"
href="http://libgmxpreprocess_mpi.la" target="_blank">libgmxpreprocess_mpi.la</a>]
Error 1<br>
make[1]: Leaving directory
`/usr/local/gromacs-4.5.5/src/kernel'<br>
</div>
</blockquote>
<br>
The original error occurred earlier - this error is
triggered by libmd not being built earlier because of some
other problem.<br>
<br>
<blockquote type="cite">
<div class="gmail_quote"><br>
I used this command to configure , before issuing make
mdrun : ./configure --enable-mpi --program-suffix=_mpi
--with-fft=fftw3. Also I have mpich2 installed in my
system. So, what could be reason for this error ??<span><font
color="#888888"><br>
</font></span></div>
</blockquote>
<br>
Unknown at this stage.<span class="HOEnZb"><font
color="#888888"><br>
<br>
Mark<br>
</font></span></div>
<br>
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
Regards,<br>
THChew<br>
<br>
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<br>
</blockquote>
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