[gmx-users] Gromacs 4.6 crushes in PBS queue system

Mark Abraham mark.j.abraham at gmail.com
Tue Feb 19 14:38:03 CET 2013

but this I got also with gromacs 4.5.5 which is running ok so I think this

> is not a problem in my case.
> Like Alexey notice the problem is that my nodes have different
> architecture.. but this was not a problem with gromacs 4.5.5

Yes, that is expected. Probably both machines support SSE2, which is all
the acceleration that was available in 4.5.x, so there was no issue
then. It's also why I asked to see the head of the .log file, because that
will show what the runtime machine can do - search for "Acceleration most
likely". In 4.6, CMake detects what is available on the build machine, and
if you don't instruct it otherwise, compiles for the build machine. You can
look at the head of the .log file for , and then do a build where you set
GMX_CPU_ACCELERATION accordingly (either in ccmake, or via -D on the
command line).


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