[gmx-users] Gromacs on IBM cluster

Marius Retegan marius.s.retegan at gmail.com
Tue Oct 30 17:26:33 CET 2007

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
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

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