On Wed, Oct 19, 2011 at 16:44, Matt Challacombe
<address@hidden> wrote:
Hi Jose,
You've been busy ... and done well. Briefly, FreeON should be pretty stable
with MPI for parallel clones -- that is MPI enabled NEB band calculations.
Generalized MPI, that is within a single configuration or clone is broken though, and
will not be supported in this current instantiation. We are in process of completely
re-writing many of the algorithms in FreeON and their parallel implementation rather
than trying to maintain outdated paradigms.
However, we are using the current version to do biochemical calculations on the 300-500
atom level (NEB), and it is quite stable at this level of parallelism, giving what I consider
a reasonable turn around at the "good" level of accuracy (about 7 digits in total energy).
If that seems like the kind of capability you are looking for, we are more than
happy to try to support your efforts. Maybe you've sent us the info in your e-mail, but if
you could let us know in future, what is your gcc, kernel version # etc.
All the best, Matt and Nick
PS. Also feel free to write back to me at this e-mail.
On Wed, Oct 19, 2011 at 2:15 AM, Jose R. Valverde
<address@hidden> wrote:
Hi all,
I am trying to compile freeON with (some) MPI support. I know.
Anyway, when I use --enable-parallel-clones it breaks compiling
Ktrax-preprocessed.f, which being just a huge list of trivial assignment
statements it shouldn't. The reason given is that the compiler runs out
of virtual memory. This is likely unrelated to freeON, as this machine
has 72GB RAM and when the compiler breaks it has allocated only about
2.9Gb of them.
Now, this looks in all respects as a problem with the optimizer,
and indeed, if I compile the file manually turning off all specific
optimization options, it compiles OK and the build proceeds:
mpif90 -g -O2 -march=native -I. -I../Modules -I. -I..
-I../OneE -I../Modules/MMA/LookUpTables_800_6x -c -o KTrax.o
KTrax-preprocessed.f
instead of
mpif90 -g -O2 -march=native -msse -msse2 -mfpmath=sse
-ffast-math -ftree-vectorize -pipe -ffixed-line-length-none -I.
-I../Modules -I. -I.. -I../OneE
-I../Modules/MMA/LookUpTables_800_6x -c -o KTrax.o
KTrax-preprocessed.f
I haven't tried many combinations to see which is the exact compiler
flag causing this behavior, but I guess while this may be a bit slower,
it will still work and be not too bad (-O2 remains).
Well, the compilation is going on now, and once it is finished
I'll run the validation checks and let you know, but in principle it
should pass.
j
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