On Thu, Feb 11, 2016 at 7:36 AM, Falko Jähnert <
falko.jaehnert.biochemtech.uni-halle.de> wrote:
> Dear Amberlings,
>
>
>
> at first, thanks a lot helping me out with my last problem „Howto cpptraj -
> multiple trajin-commands in one line“. @Jean-Marc Billod: I did it your way
> and this works just fine!
>
>
>
> Now I’ve got a little concern about the results of my installation of Amber
> 14. The make test-procedure at the parallel installation level (both with 2
> and 4 threads) went through without a single error, even without rounding
> mistakes. After that i’ve compiled Amber 14 the usual way to gather
> CUDA-support. Now the make test produce some rounding errors which are okay
> (I hope), but also errors where lines one of the compared files (*.diff)
> are
> inserted and thus produce a lot of differences. If one compares the numbers
> of the correctly aligned lines then everything is fine (I hope – again with
> some rounding errors). To understand my problem better I attached the *log-
> and the *.diff-files which are shortened to display only the unclear diffs.
>
>
>
> Can I ignore this diffs safely? If not, may someone provide any information
> handling this problem?
>
This is a known deficiency in the CUDA testing infrastructure. All of the
larger failures (i.e., that are not round-off) arise from stochastic
methods (ntt=2 or ntt=3) where the random number stream is different on
every GPU.
While there is a way to fix it (and it is on the to-do list), it apparently
hasn't been important enough to make it to the top yet.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Feb 11 2016 - 05:30:04 PST
