in the third MD step (of ~1fs each) or third time that the
energy is written in the output (which could be longer)?
I get identical output for different # of cpus up to a few hundred
steps of 1fs each.
cristian obiol wrote:
> Dear AMBER users,
>
> We have running a cluster of 12 processors in linux Debian platform (mpich
> 1.2.6. and fortran intel_fc_80 compiler), and our results in sander8 outputs
> are different depending the queue (4 or 8) that we are using, around 0.0001 %
> in the final energy in the third step.
>
> We are disturbed because the test factor_ix for sander 8 is well passed in
> both queues.
>
> Any comments are welcome,
> Thanks in advance.
>
> Cristian Obiol
> Biological Systems Modelling and Drug Design
> Research Group
> University of Barcelona
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Received on Sun Feb 19 2006 - 06:10:11 PST
