Thank you lina, I have been using 4.5.3 in other systems without any problems using openmpi. But this cluster had MPICH which is an implementation of MPI just like openmpi. Even I am new to these terminologies. I will try installing gromacs 4.5.4. Thanks!
Thank you With Regards M. Kavyashree On Tue, Jul 12, 2011 at 10:15 PM, lina <[email protected]> wrote: > On Wed, Jul 13, 2011 at 12:21 AM, Justin A. Lemkul <[email protected]> > wrote: > > > > > > Kavyashree M wrote: > >> > >> Dear users, > >> > >> I was trying to run gromacs-4.5.3 in IBMcluster using mpich-1.2.7 > >> rather than openmpi. But I was getting some error. Sorry I donot > >> remember the error. But Is it possible to run gromacs-4.5.3 using > >> mpich implementation? > > I guess yes. > > I checked version 4.5.3 (why you don't try V4.5.4?) since I am not so > sure about the difference of openmpi and mpich. > > ./configure --help > > --enable-mpi Compile for parallel runs using MPI (instead of > threads) > --enable-mpi-environment=VAR > Only start parallel runs when VAR is set > --disable-mpi-in-place Disable MPI_IN_PLACE. For MPI implementations that > have broken support for it (some versions of > MPICH, > for example). > > "(some versions of MPICH, for example)." > so my none-knowledge-based guess is that it supports. > > > >> > > > > Probably, but without an actual error message and a complete description > > (including commands - configuration? compilation? running mdrun?) of what > > you were doing when the error occurred, you're not going to get any > useful > > assistance. > > > > -Justin > > > > -- > > ======================================== > > > > 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 > > > > ======================================== > > -- > > gmx-users mailing list [email protected] > > 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 [email protected]. > > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > -- > Best Regards, > > lina > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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