On Wed, Jun 22, 2011, Maria wrote:
>
> On running the tests, I find that the programs are looking for
> Sander.MPI in the exe directory and fail when it is not found.
> However, I am trying to compile a serial version, why is
> nscu/run-serial.sh looking for an MPI version?
It sounds like somehow you have set the environment variable TESTsander: it
that variable is set (say to sander.MPI) then that is what the script will
use. See if unsetting that variable helps.
> The AmberTools test also fails due to numeric mismatch for
> 06_NAB_Nmode (and then 08 stability if amber11 is installed) test
> under mmpbsa_py ...
>
> 9c9
> < Vibrational: 58.9727 6.1650
> > Vibrational: 58.7605 3.1948
> 10c10
> < Total: 84.4176 6.1896
> > Total: 84.2055 3.2895
> 16c16
> < Vibrational: 20.2758 0.6142
> > Vibrational: 20.4811 0.1087
> 17c17
> < Total: 42.7343 0.6035
> > Total: 42.9396 0.0779
> 25c25
> < DELTA S total= 11.7271 +/- 6.3139
> > DELTA S total= 11.3173 +/- 2.8760
> ### Maximum absolute error in matching lines = 3.44e+00 at line 25 field 6
> ### Maximum relative error in matching lines = 6.75e+00 at line 17 field 3
This looks OK. I'll be pushing for a better test in the next release, but for
the current test, even seemingly large deviations are expected; (reasons are
complicated here.)
....dac
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Received on Thu Jun 23 2011 - 05:30:03 PDT
