Search found 7 matches

by vkannama
Fri Nov 06, 2015 7:06 pm
Forum: eOn
Topic: EON -- how to deal with charges on the atom
Replies: 13
Views: 39706

Re: EON -- how to deal with charges on the atom

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 enabl...
by vkannama
Wed Nov 04, 2015 1:53 am
Forum: eOn
Topic: EON -- how to deal with charges on the atom
Replies: 13
Views: 39706

Re: EON -- how to deal with charges on the atom

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 sv...
by vkannama
Tue Nov 03, 2015 7:01 pm
Forum: eOn
Topic: EON -- how to deal with charges on the atom
Replies: 13
Views: 39706

Re: EON -- how to deal with charges on the atom

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.
by vkannama
Mon Nov 02, 2015 2:17 pm
Forum: eOn
Topic: EON -- how to deal with charges on the atom
Replies: 13
Views: 39706

Re: EON -- how to deal with charges on the atom

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/cut...
by vkannama
Mon Nov 02, 2015 2:07 am
Forum: eOn
Topic: EON -- how to deal with charges on the atom
Replies: 13
Views: 39706

Re: EON -- how to deal with charges on the atom

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 ew...
by vkannama
Sun Nov 01, 2015 8:44 pm
Forum: eOn
Topic: EON -- how to deal with charges on the atom
Replies: 13
Views: 39706

Re: EON -- how to deal with charges on the atom

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 0.3...
by vkannama
Sun Nov 01, 2015 4:06 am
Forum: eOn
Topic: EON -- how to deal with charges on the atom
Replies: 13
Views: 39706

EON -- how to deal with charges on the atom

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.