[gmx-users] Gromacs 4.6 crushes in PBS queue system
tomek.wlodarski at gmail.com
Tue Feb 19 14:59:56 CET 2013
Thanks All for help.
Now is working!
On Tue, Feb 19, 2013 at 2:38 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:
> 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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