Hi Roman
I googled out and found that CPMD is a molecular dynamics program.
(What would be of civilization without Google?)
Unfortunately I kind of wiped off from my mind
Schrodinger's equation, Quantum Mechanics,
and the Born approximation,
which I learned probably before you were born.
I could
Hi Roman
Just a guess.
Is this a domain decomposition code?
(I never heard about "cpmd 32 waters" before, sorry.)
Is it based on finite differences, finite volume, finite element?
If it is, once the size of the subdomains becomes too small compared to
the size of the halo around them, the overhe
Hello,
I observe very poor scaling with openmpi on HP blade system consisting
of 8 blades (each having 2 quad-core AMD Barcelona 2.2 GHz CPU) and
interconnected with Infiniband fabric. When running the standard cpmd
32 waters test, I observe the following scaling (the numbers are
elapsed time)
op
FWIW, I'm able to duplicate the error. Looks definitely like
a[nother] pathscale bug to me.
Perhaps David's suggestions to disable some of the optimizations may
help; otherwise, you can disable that entire chunk of code with the
following:
--enable-contrib-no-build=vt
(as Ralph menti
Pathscale supports -O3 (at least as of the 3.1 line). Here are some
suggestions from the 3.2 Users Manual you may also want to try.
-david
If there are numerical problems with -O3 -OPT:Ofast, then try either of the
following:
-O3 -OPT:Ofast:ro=1
-O3 -OPT:Ofast:div_split=OFF
Note that ro
Bonjour Eugene,
users-requ...@open-mpi.org wrote:
> Date: Thu, 14 May 2009 17:06:07 -0700
> From: Eugene Loh
> Subject: Re: [OMPI users] OpenMPI deadlocks and race conditions ?
> To: Open MPI Users
> Message-ID: <4a0cb1ef.5050...@sun.com>
> Content-Type: text/plain; format=flowed; charset=ISO-8
Hi,
I still not solved these errors.
I need help in order to install Dalton quantum with OpenMPI.
Thank you.
---> Linking sequential dalton.x ...
mpif77.openmpi -march=x86-64 -O3 -ffast-math -fexpensive-optimizations
-funroll-loops
-fno-range-check -fsecond-underscore \
-o /r
