On 13/07/2011 7:32 PM, Luke Goodsell wrote:
Hi Per,
I did as you suggested and it's just reached step 15000 and is still
going. Many thanks indeed!
I'd still be skeptical. 15000 steps is a long time for the trajectories
to diverge. If you can run to 14550 with SSE and stop, and then show
that continuing with SSE explodes and unoptimized kernels do not, then
you have serious evidence of a bug. Diagnosing the cause of such a bug
will need such a test case, anyway.
Mark
Is there something I can do to extract useful debugging information to
submit to redmine?
Luke
On Wed, Jul 13, 2011 at 10:00, Per Larsson <per.lars...@sbc.su.se
<mailto:per.lars...@sbc.su.se>> wrote:
Hi!
Could you try running with GMX_NOOPTIMIZEDKERNELS=1, to see if
this could potentially be a bug in the sse code (I noticed
nb_kernel410_x86_64_sse in your error message.
Thanks
/Per
13 jul 2011 kl. 09.35 skrev Luke Goodsell:
> As the subject suggests, I have a simulation that runs correctly
on my iMac, but fails when I try to run it on a cluster, and I am
hoping someone may be able to suggest which things to try first to
resolve the issue.
>
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