[gmx-users] install problem on IBM powerpc AIX 5.3

David van der Spoel spoel at xray.bmc.uu.se
Wed Oct 17 18:14:44 CEST 2007

liu xin wrote:
> Hello everyone
> I tried to install gromacs-3.3.1 on our IBM PowerPC with AIX 5.3 OS, 
> this is how I've done it:
> ./configure --enable-mpi=/usr/bin --prefix=/hpc/gromacsmpi
Is this the command line you used? Try:
./configure --enable-mpi --prefix=/hpc/gromacsmpi

> make mdrun
> make install-mdrun
> then I tried to mdrun my system with 6 cpu
> grompp -f md.mdp -c -p -o 6np.tpr -np 6 -shuffle -sort
> mdrun -v -s 6np.tpr -np 6 -proces 6 -shared_memory
> then I get the error message telling me that "the GROMACS was compiled 
> with no MPI support", but I can run mdrun with 1 cpu!
> we have installed "Parallel Environment V4.2" and "Parallel Engineering 
> and Scienticfic Subroutine Library V3.2" on this machine. I am not 
> familiar with the AIX OS, the MPI compiler on our machine is mpcc (I 
> dont know for sure) installed in /usr/bin.
> Any suggestions will be REALLY appreciated !
> Yours
> Xin Liu
> ------------------------------------------------------------------------
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php

David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

More information about the gromacs.org_gmx-users mailing list