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Re: [lammps-users] Fw: Reax/c benchmark on KNL fails with error: Non-Existent ReaxFF type
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Re: [lammps-users] Fw: Reax/c benchmark on KNL fails with error: Non-Existent ReaxFF type


From: "Smith, Micholas D." <smithmd@...79...>
Date: Wed, 14 Jun 2017 14:38:14 +0000

The ffield.reax file does include the C, H, O & N atoms necessary for the simulation (in the proper order to match the composition in the benchmark). I just find it odd that one of the benchmarks listed on the lammps webpage doesn't run

-Micholas

From: Axel Kohlmeyer <akohlmey@...24...>
Sent: Wednesday, June 14, 2017 10:27 AM
To: Smith, Micholas D.
Cc: LAMMPS Users Mailing List
Subject: Re: [lammps-users] Fw: Reax/c benchmark on KNL fails with error: Non-Existent ReaxFF type
 


On Jun 14, 2017 10:12 AM, "Smith, Micholas D." <smithmd@...79...> wrote:

Dear lammps-users,


I am trying to regenerate the reax/c and reax benchmarks ( http://lammps.sandia.gov/bench.html#accelerator ) for the new knights landing phi, and I keep getting the following error:


ERROR: Non-existent ReaxFF type (../pair_reax_c.cpp:320)


I have a smaller system (using Zn and H2O) that runs fine, but I wanted to actually look at the scaling of reax/c on the Cori supercomputer. Any ideas?


Please double check your reaxff force field file. It should match your system composition. 

Axel 


-Micholas


===================
Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

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