UT theoretical chemistry code forum

In EON the hyperdynamics runs for time/time_step number of steps as specified in the dynamics section. It does not attempt to look for any events. This probably is not what you want in general. That is why we support using hyperdynamics with parallel replica ( reference manual ), which can be ...

It might be as easy as changing LAMMPS_EON.cpp to set "atom_style charge". From the LAMMPS docs (http://lammps.sandia.gov/doc/atom_style.html) it looks like that shouldn't break anything. I made this change in the lastest SVN version but I have not tested it. You can try to update your svn copy and ...

xph wrote:Yes, you are right. It is the problem of "atom_style charge". LAMMPS_EON.cpp sets "atom_style atomic" before reads in the in.lammps file.

Thanks. In that case, EON won't be, in general, able to treat charges. Do you think if there is a way to get around this?

Thanks.

Sorry for these rather endless discussions. I am grateful for all of you guys.

Penghao, unfortunately, that didn't work. Please see my in.lammps file below.

atom_style charge
set type 1 charge 2.2208
set type 2 charge -1.1104
# DEFINE POTENTIAL
pair_style hybrid/overlay buck 10.2 morse 10.2 coul ...

Please see attached, pos.con, config.ini and in.lammps files. I am just considering one UO2 (fluorite) unit cell (12 atoms). The error message I am getting when running EON executable is -- "No handlers could be found for logger "communicator"".

I can see Lammps is able to run ewald; all the Lammps ...

Thank you Prof. for the reply.

I tried the following input file (in.lammps) and got an error.

atom_style charge
kspace_style ewald 1.0e-7
set type 1 charge 2.2208
set type 2 charge -1.1104
# DEFINE POTENTIAL
pair_style hybrid/overlay buck 10.2 morse 10.2 coul/long 10.2
pair_coeff 1 1 buck 187.03 ...

Dear all,

I was wondering if we can perform hyperdynamics using eOn, when the atoms in the system are charged (like, NaCl system with Na being positively charged and Cl is negative)? Also, please let me know where the charges need to be entered in the input files?

Thanks in advance.