Hi Gustavo
Do not worry about the parallel stuff for the moment. I am aware of it and
am spending today working on it. I actually planned to start this morning
and get DFTB QM/MM Ewald and PME working properly in parallel but then just
found that things were generally busted so I have to fix this first.
I'll post an update later today.
All the best
Ross
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> -----Original Message-----
> From: owner-amber-developers.scripps.edu
> [mailto:owner-amber-developers.scripps.edu] On Behalf Of
> Gustavo Seabra
> Sent: Thursday, October 12, 2006 10:07
> To: amber-developers.scripps.edu
> Subject: amber-developers: Problems with amber / MPI
>
> Hi,
>
> After compiling amber from a fresh copy from the CVS tree, and
> correcting those syntax problems (new-line feed), I tried some tests.
>
> serial tests --> OK
> parallel (MPI) tests, wih only 1 processor --> OK
> parallel (MPI) tests, wih > 1 processor --> FAIL
>
> I tried removing the "-std95" flag and re-compiling, but the problem
> is still there. ALL test cases fail, and fail horribly! (see the
> attached TEST_FAILURES.DIFF).
>
> Basically, if using more than 1 processor, things go crazy. I wonder
> if anyone can try to reproduce this behaviour somewhere else.
>
> Thanks,
>
> Gustavo.
>
Received on Thu Oct 12 2006 - 20:36:15 PDT
