Hi Francisco If you intalled gromacs-mpi directly, then try to use just mdrun instead of mdrun_mpi. Normally you only have a mdrun_mpi if the singleprocessorversion was installed first and you only added the multiprocessorversion afterwards.
ciao Jan Francisco Tufró schrieb: > David, thanks for answering. > strange. i've installed one version of gromacs on the front end > machinne but > when it tries to run mprun_mpi it says that cannot find it (obvously > because > is searching on a node that is not the frontend machinne). > Where can i find a step by step example of working with gromacs-mpi??? > I'm the administrator of the cluster and know nothing about molecules :( > Thanks > Francisco > > On 6/9/06, David van der Spoel <[EMAIL PROTECTED]> wrote: >> >> Francisco Tufró wrote: >> > Hello list, >> > My name is Francisco and I'm configuring a cluster to run gromacs >> using >> mpi. >> > As far as i concern i have to install both gromacs and gromacs-mpi. >> The >> > question is: do i have to install it on every cluster machinne? >> > i have made some tests and it seems that the answer is yes, but i >> would >> > like to ask to you before continuing. >> > If anyone has successfuly configured gromacs-mpi (i'm using the rocks >> > cluster 4.0) please contactme to share the experience. >> > Thanks! >> >> That's probably the most common combination. >> You just need one version of gromacs >> ./configure --enable-mpi >> >> >> >> > Francisco Tufró. >> > >> > >> > >> ------------------------------------------------------------------------ >> > >> > _______________________________________________ >> > gmx-users mailing list [email protected] >> > http://www.gromacs.org/mailman/listinfo/gmx-users >> > 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/mailing_lists/users.php >> >> >> -- >> David. >> ________________________________________________________________________ >> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, >> Dept. of Cell and Molecular Biology, Uppsala University. >> Husargatan 3, Box 596, 75124 Uppsala, Sweden >> phone: 46 18 471 4205 fax: 46 18 511 755 >> [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >> _______________________________________________ >> gmx-users mailing list [email protected] >> http://www.gromacs.org/mailman/listinfo/gmx-users >> 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/mailing_lists/users.php >> > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > 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/mailing_lists/users.php _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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/mailing_lists/users.php
