Dear
I want to calculate the total energy per atoms and he relevant commands are as follows
compute 1 membrane ke/atom
compute 2 membrane pe/atom
compute 3 membrane reduce sum c_1 c_2
dump A membrane custom 100 A.dump id x y z c_c3
However, I tried the change and still don’t know what went wrong. Although I looked it up in the manual, I don’t quite understand the error message
Best regards
Dear
I want to calculate the total energy per atoms and he relevant commands are as followscompute 1 membrane ke/atom
compute 2 membrane pe/atom
compute 3 membrane reduce sum c_1 c_2
dump A membrane custom 100 A.dump id x y z c_c3However, I tried the change and still don't know what went wrong. Although I looked it up in the manual, I don't quite understand the error message
the problem is that you are completely misunderstanding what compute
reduce does.
compute reduce computes the sum of a particular per-atom property
summed over all atoms, and thus results in global scalars or vectors.
those properties can not be output as per-atom data, which is what a
dump does.
to get a per-atom computation that computes the sum of the two
computes, you would have to use an atom-style variable.
axel.