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Re: [lammps-users] reax/c with eam
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Re: [lammps-users] reax/c with eam


From: Ray Shan <rshan@...1795...>
Date: Sun, 16 Jul 2017 17:22:07 +0000

Good point, Axel!  Reax/c uses real units and EAM metal units.  By using real units in a hybrid reax/EAM input, EAM is not building the frho list correctly.  

You have to create an EAM potential file with real units for it to at least run.  The correctness of the hybrid reax/EAM model is another question.

Ray


On Jul 16, 2017, at 10:10, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Sun, Jul 16, 2017 at 12:20 AM, Subodh Tiwari <sctiwari@...114...> wrote:
Dear lammps users,

I am trying to use reax/c with eam. I have 4 different type of atom treated
with reax/c and 5th atom with eam potential. I am getting following error. I
am not sure if this problem is memory related or some other issues. I am
using ~300000 atoms on 1440 cores.

"ERROR on proc 2: Failed to allocate 9731128776 bytes for array pair:frho
(../memory.cpp:64)"

Similar message from other processors as well. I am attaching my input file,
forcefield. I couldn't attach datafile due to large size.

how about creating a simple test input first to validate each part of
your input?
e.g. something like this?

"""
units real
region box block 0 10 0 10 0 10
create_box 1 box

create_atoms 1 single 5.0 5.0 5.0

pair_style  eam
pair_coeff  * * Pb_real.set

run 0
"""

...and you will see, that this input cannot run. most likely because
your eam potential file is bogus or not in the right format.

no 300000 atoms on 1440 cores run needed to debug and fix. in general,
it is *strongly* recommended (and common sense dictates it, too), to
not start such a massive calculation without making small test runs on
the individual components to validate their correctness. if you waste
a few hours or days of computation on a desktop machine, no big
problem, and debugging/testing is fast.

axel.



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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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