Dear all,
I wanted to try the new promising chunk/atom commands.
I upgrade from 6 Feb 15 version to the newest 12 Mars 15 and noticed some broken functionality.
First, It seems that a problem appears when averaging chunks using ave running and overwrite options.
As an example, trying to compute a density profile using those commands works:
compute chu Poly chunk/atom bin/1d z lower 0.01 units box
fix out Poly ave/chunk 100 1 100 chu density/number file tmp.out
However trying to time average the results modifying slighltly the command
fix out Poly ave/chunk 100 1 100 chu density/number ave running file tmp.out overwrite
Results in
ERROR: Two fix ave/chunk commands using same compute chunk/atom command in incompatible ways (../compute_chunk_atom.cpp:567)
Despite I only use one fix ave/chunk.
As the size of my simulation box does not change, i tried to fix the problem passing explicitly nchunk once argument in compute. The same error appears when a running average is invoked and disappear when doing one average.
By the way using the previous ave/spatial commands is still working properly as an example:
fix out Poly ave/spatial 100 1 100 z lower 0.01 density/number v_dp v_pn v_pt file Dens.dat ave running overwrite
whith using dp pn and pt as per atom variables.
Is it a Keyboard-Chair interface problem ? Or a more serious issue.
I can provide an example if needed.
The second point is more problematic for me because it breaks backward compatibility.
using rerun command with fix ave/spatial leads to the following error
ERROR: Cannot reset timestep with a time-dependent fix defined (../update.cpp:438)
The same command (same script) used to perfectly works in the 6 Feb Version.
May be a trouble with time depend flag ?
Sincerely
Rémi