Dear,
I have a question about dumping system properties (global) to a single dump file.
I need to monitor system properties like total energy, pe, ke, etc. and plot them with respect to timestep.
I used commands below to dump them,
Dear,
I have a question about dumping system properties (global) to a single
dump file.
I need to monitor system properties like total energy, pe, ke, etc. and
plot them with respect to timestep.
I used commands below to dump them,
----------------------------
...
compute cpe all pe/atom
compute cpetotal all reduce sum c_cpe
...
dump 1 all custom 1000 dump.filename c_cpetotal
...
run 100000
...
-------------------------------
and LAMMPS says "Dump custom compute does not compute per-atom info"
because of "c_cpetotal".I read compute command manual and it says
compute command does not compute, but just defines the computation.
It means, compute command just defines the computation, and dump command
cannot compute.How can I dump a global values per N timestep?
Is there any ways to compute the "compute reduce" before dumping?
Or am I understanding seriously wrong way?
you are understanding is at fault here. with the dump command you can
only output per atom properties.
thus you should use fix print or fix ave/time, in case you want to output
less noisy, time averaged numbers.
axel.