The manual page (http://lammps.sandia.gov/doc/compute_dipole_chunk.html) is giving an example of using fix ave/time in conjunction with compute dipole/chunk which goes as follows:
compute cc1 all chunk/atom molecule
compute myChunk all dipole/chunk cc1
fix 1 all ave/time 100 1 100 c_myChunk[*] file tmp.out mode vector
The manual mentions that compute dipole/chunk generates a global vector with 4 quantities: x, y, z components of the dipole moment and the dipole magnitude.
However, the dump file from running the above code (tmp.out) consists of 5 entries per chunk.
My question is: is the first additional entry guaranteed to be the ChunkID ?
Thanks,
Khalid
The manual page (LAMMPS Molecular Dynamics Simulator)
is giving an example of using fix ave/time in conjunction with compute
dipole/chunk which goes as follows:
compute cc1 all chunk/atom molecule
compute myChunk all dipole/chunk cc1
fix 1 all ave/time 100 1 100 c_myChunk[*] file tmp.out mode vector
The manual mentions that compute dipole/chunk generates a global vector
with 4 quantities: x, y, z components of the dipole moment and the dipole
magnitude.
no, the manual mentions the following:
This compute calculates a global array where the number of rows = the
number of chunks *Nchunk* as calculated by the specified compute chunk/atom
<LAMMPS Molecular Dynamics Simulator; command. The number
of columns = 4 for the x,y,z dipole vector components and the total dipole
of each chunk.
so compute dipole/chunk returns an _array_ not a _vector_.
However, the dump file from running the above code (tmp.out) consists of 5
entries per chunk.
yes, as it processes an array, the first column contains the row index,
which is indeed the chunk-ID. please see the output section of fix
ave/time, where it discusses how array data is formatted for output.
axel.