Dear all,
LAMMPS version: 16 Mar 2018
My simulation has two stage. The first stage is working fine.I am reading the restart file of the first stage and run the second stage script. I am getting the error like per-atom energy was not tallied on needed timestep.
I tried to debug this issue but not able to do that,
can anyone please help me with this issue.
I am attaching the script along with the potential file.
stage1.txt (5.08 KB)
Al.eam (35.8 KB)
stage2.txt (4.64 KB)
Sorry everyone but I resolved that issue.
It was happening due to reset_timestep command.
but I don’t understand why it was the problem. there are also some mistakes in scripts also.
Dear all,
LAMMPS version: 16 Mar 2018
My simulation has two stage. The first stage is working fine.I am reading
the restart file of the first stage and run the second stage script. I am
getting the error like per-atom energy was not tallied on needed timestep.I tried to debug this issue but not able to do that,
can anyone please help me with this issue.
you are restarting data collecting fixes but then use reset_timestep.
that cannot work.
either you want to unfix those fixes before writing the restart, and
thus not storing their state.
or you must not use reset_timestep after restarting when continuing
the data collection.
please also note, that you are needlessly defining multiple compute
ke/atom styles.
the restriction to a certain group by the reduce command is doing the
selection just as well and saves you time and memory.
LAMMPS should be printing a warning about that. do not take such
warnings lightly.
axel.
Thank you so much, sir.
Maybe this will be the silly question but can you tell me the possible outcome of those warnings?
Thank you so much, sir.
Maybe this will be the silly question but can you tell me the possible
outcome of those warnings?
yes, this is a very silly question, since i already told you.
it also is silly to not change your input, since there is no reason to
keep multiple instances of this compute.
axel.