Hi:
I applied bugfix 1-3 (April 2008) before compiling serial, and all tests PASSED, including those for the QMMM part.
Then, I compiled parallel by just commanding
make parallel
.?configure ...
make parallel
I had not imagined that parallel compilation should have been preceded by the application of bugfix, as implied in your mail. Perhaps that need could be specified in the manual online.
I can't try immediately as the machine is busy with a docking procedure.
Thanks
francesco pietra
--- On Mon, 5/19/08, Gustavo Seabra <gustavo.seabra.gmail.com> wrote:
> From: Gustavo Seabra <gustavo.seabra.gmail.com>
> Subject: Re: Fw: RE: AMBER: MKL libraries/Amber10
> To: amber.scripps.edu
> Date: Monday, May 19, 2008, 7:18 AM
> > With immediately subsequent QMMM test, after some tests
> PASSED, there was some problem with mpirun. Maybe someone is
> interested in looking at the output of the compilation
> (attached). To this concern, also the (renamed) config file
> is attached.
>
> You need to apply the bugfixes before compiling.
> Specifically, your
> problem with the QM/MM testing should be solved with bugfix
> 3. See:
> http://www.ambermd.org/bugfixes10.html
>
> Gustavo.
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Received on Wed May 21 2008 - 06:07:26 PDT
