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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: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 14 Jun 2017 10:48:04 -0400



On Wed, Jun 14, 2017 at 10:38 AM, Smith, Micholas D. <smithmd@...1064...9...> wrote:

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

​these files were created 5 years ago. since LAMMPS is continuously updated and improved, so every once in a while inputs need to be updated accordingly. we do not have the manpower and time to check and review old material. we rather depend on LAMMPS users being capable of comparing input ​files with the current documentation and updating those old inputs correspondingly.

in this case you simply have to replace 1 2 3 4 in the pair_coeff line with C H O N

axel.


 

-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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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.