Dear Lammps users,
I run a system consisting of water molecules successfully using
pair_style lj/cut/coul/long 9.0
kspace_style pppm 1.0e-4
but when i use rerun command for post-proccessing to calculate rdf:
compute myrdf all rdf 100 1 1 1 2 1 3
fix 6 all ave/time 1 1 1 c_myrdf file tmp.txt mode vector
rerun conf.lammpstrj dump x y z box yes
i get this error:
Out of range atoms - cannot compute PPPM
i also tried running with smaller time steps but the error still remains.
regarding the fact that the errors comes up after the simulation finishes it is obvious it has something to do with rerun command, i wonder how rerun command makes this problem.
any help would be appreciated
Farzin Rahmani
Dear Lammps users,
I run a system consisting of water molecules successfully using
pair_style lj/cut/coul/long 9.0
kspace_style pppm 1.0e-4
but when i use rerun command for post-proccessing to calculate rdf:
compute myrdf all rdf 100 1 1 1 2 1 3
fix 6 all ave/time 1 1 1 c_myrdf file tmp.txt mode vector
rerun conf.lammpstrj dump x y z box yes
i get this error:
Out of range atoms - cannot compute PPPM
impossible to say what is happening here with so few information.
i don't quite get why you don't do the rdf compute during the MD
and use rerun instead. that seems like a waste of effort to me.
in any case, it may be advisable to use the clear command and
repeat the entire setup. perhaps you have too much of a change in the
box dimensions and that may confuse lammps.
i also tried running with smaller time steps but the error still remains.
rerun is not affected at all by the length of the time step.
regarding the fact that the errors comes up after the simulation finishes it
is obvious it has something to do with rerun command, i wonder how rerun
command makes this problem.
not sure about the rerun command by itself. like the run command, it
is dependent on a lot of things, and if you violate in between some of
the assumptions that lammps makes to improve performance, then you can
get weird errors.
axel.