Hello all,
I have a fix which correlates the result of a compute (input script snippet below:)
compute cc1 all chunk/atom molecule
compute myChunk all dipole/chunk cc1
variable chunk_dipole_x equal sum(c_myChunk[1])
variable chunk_dipole_y equal sum(c_myChunk[2])
variable chunk_dipole_z equal sum(c_myChunk[3])
variable total_chunk_dipole equal v_chunk_dipole_x+v_chunk_dipole_y+v_chunk_dipole_z
fix 25 all ave/correlate 1 1 1 v_total_chunk_dipole type full file mu_total.correlated
The output in the file mu_total.correlated
looks like
Time-correlated data for fix 25
Timestep Number-of-time-windows
Index Time Delta N count v_total_chunk_dipole*v_total_chunk_dipole
0 1
1 0 1 0.522154
1 1
1 0 2 0.522679
2 1
1 0 2 0.523761
3 1
1 0 2 0.524885
4 1
1 0 2 0.526009
…
I would like to be able to use the value for “v_total_chunk_dipole*v_total_chunk_dipole” from mu-total.correlated
(i.e. the fourth column from the file) in a fix print,
so as to be able to more easily process the data after my simulations have finished, but am having trouble figuring it out.
Any help with this would be greatly appreciated.
Thank you,
L