32 Gb on each node of the cluster. Maybe I should add that I've also ran CPMD and cp2k jobs on the cluster but I've never had memory problems. Marius Retegan
On 10/30/07, David van der Spoel <[EMAIL PROTECTED]> wrote: > Marius Retegan wrote: > > Dear Gromacs users > > > > I'm having some troubles running grompp on a IBM cluster P575 with AIX > > 5.3 installed. > > This is the error message that I'm getting: > > ==================================================== > > processing coordinates... > > double-checking input for internal consistency... > > renumbering atomtypes... > > ------------------------------------------------------- > > Program grompp_d, VERSION 3.3.1 > > Source code file: smalloc.c, line: 113 > > > > Fatal error: > > calloc for nbsnew (nelem=677329, elsize=148, file grompp.c, line 723) > This says it wants one Gb of RAM. How much do you have? > You can run grompp on a machine with a lot of memory and the mdrun on > your cluster. > > ------------------------------------------------------- > > > > "I'm An Oakman" (Pulp Fiction) > > : Not enough space > > ==================================================== > > While digging into the archive I've managed to find this post > > http://www.gromacs.org/pipermail/gmx-users/2006-February/020066.html, > > which basically says that there is not enough memory for the job. My > > job is lunched with LoadLeveler where I can define the @resources = > > ConsumableMemory (value), but if this is not defined in the > > LoadLeveler script, I think that the program should thake as much > > memory as it requires. > > So my question is why does Gromacs, a program renowned for low memory > > requirements, give this error message? > > > > Thank you > > Marius Retegan > > _______________________________________________ > > gmx-users mailing list gmx-users@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 [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 gmx-users@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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list gmx-users@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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
