[gmx-users] Gromacs on IBM cluster

[Marius Retegan]

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)
-------------------------------------------------------

"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