The compiler used is Intel Compiler Suite 11.1.072, the operating system
is SLES11. But we've also tried the following combination on different
machines: gcc+SLES11, intel 11.1.059 + debian 4.0.
The result is the same compiling it with parallel(using openmpi) or serial.
________________________________________
De: case [case.biomaps.rutgers.edu]
Enviado el: miércoles, 25 de abril de 2012 23:25
Para: AMBER Mailing List
Asunto: Re: [AMBER] Lmode_in_Amber11
On Wed, Apr 25, 2012, JAIME RUBIO MARTINEZ wrote:
>
> I am trying to run the tests for lmode in amber11 and after many
> different approaches: I could not get the correct results.
>
> These are the results that I have when I run the vancomycin_lmod test:
> As it can be seen, I have wrong results for the Energies.
Can you say what compiler and OS you are using (including compiler version)?
I don't recall seeing results where all energies are zero. So, we need to
figure out more about your computing environment, or how to reproduce the
error.
....dac
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Received on Thu Apr 26 2012 - 01:30:05 PDT
