Dear users,
I ran one simulation with qeq/reax. In the initial data file I assigned the charge as that of the charge I got from class2 type of potential which basically deals the system with fixed charge. During simulation with qeq/reax I think it automatically assign the partial charge after each step. But I have not seted any output command to get the present status of the charge like compute charge property/atom".
Now in the final data file and in the final restart file I got no information about the current charge, I notice this info in doc page after facing the problem. Now if i have to restart the simulation further so will it assign the charge again after the last step of my previous simulation ?
If I got the charge from “compute charge property/atom” and dump it in a data file how can I set that charges in the next data file, I mean how the atom ID sequence will match ?
e.g: compute charge all property/atom q
dump 1 all custom 1 dump.charge c_charge
Please make some suggestion.
Regards,
Dear users,
I ran one simulation with qeq/reax. In the initial data file I assigned the
charge as that of the charge I got from class2 type of potential which
basically deals the system with fixed charge. During simulation with
qeq/reax I think it automatically assign the partial charge after each step.
But I have not seted any output command to get the present status of the
charge like compute charge property/atom".
you are not making a lot of sense here. if fix qeq/reax *changes* the
per atom charge field, you have to be able to access it with any
regular output options.
Now in the final data file and in the final restart file I got no
information about the current charge, I notice this info in doc page after
that doesn't make sense either. the only way to have no charge
information in those two files would be to use an atom style without
charge information, but that would not work for the force fields you
mentioned.
facing the problem. Now if i have to restart the simulation further so will
it assign the charge again after the last step of my previous simulation ?
If I got the charge from "compute charge property/atom" and dump it in a
data file how can I set that charges in the *next* data file, I mean how the
atom ID sequence will match ?
this is complete nonsense, too.
what you describe is inconsistent with the LAMMPS documentation and
inconsistent with the expected behavior. if you *do* get this
behavior, it would be a bug. but it is hard to believe that such a
massive blunder would get unnoticed.
so please provide an input deck (it only needs to contain a handful of
atoms) that reproduces the issues you describe with a sufficiently
detailed explanation for how you come to your (very likely erroneous)
conclusions.
thanks,
axel.
sorry.
in input the the
command was.
read_data structure.dat
in the neaxt run I was trying to use
read_data data.final
Dear Axel,
[...]
restart 100000 *.restart
write_data data.final
run 1000000
----------------------------------------------------------------------------------------------------------------------------------------------------------
The data file is attached where I set charge of H and 0 in H2O from class2
type of potential.
The output data.final is also attached. Where the charge information is
unaltered.
Please have a look and suggest me, if I make wrong. Thanks for your time.
for sure your input is wrong. you have the write_data command *before*
the run command, so it writes out the state *before*.
also, there is no indication that it is not written to a restart or
that you cannot output the charge.
axel.
yes. I realize my mistake. Thanks.