[gmx-users] MPI installation

bharat gupta bharat.85.monu at gmail.com
Sun Apr 8 04:41:31 CEST 2012


I am trying to enable mpi fro mdrun in an already installed gromacs-4.5.5.
But while executing the command make mdrun , I am getting the following
mv -f .deps/xlate.Tpo .deps/xlate.Plo
/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 libgmxpreprocess_mpi.la -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/libmd_mpi.la -lnsl -lm
libtool: link: cannot find the library `../mdlib/libmd_mpi.la' or unhandled
argument `../mdlib/libmd_mpi.la'
make[1]: *** [libgmxpreprocess_mpi.la] Error 1
make[1]: Leaving directory `/usr/local/gromacs-4.5.5/src/kernel'

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 ??

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120408/cd2a431d/attachment.html>

More information about the gromacs.org_gmx-users mailing list