Dear LAMMPS developers,
I've encountered a potential problem related to fix ave/time: depending
on the order of the specified variables I get different answers.
In particular, I consider the two quantities epair and etotal, which I
store in variables before averaging them with fix_ave_time.
variable vetotal equal etotal
variable vepair equal epair
# f1 gives wrong answer as compared to thermo-output
fix f1 all ave/time 1 1 1 v_vepair v_vetotal file
f1.dat
# f2 gives correct answer
fix f2 all ave/time 1 1 1 v_vetotal v_vepair
file f2.dat
thermo_style custom step epair etotal
thermo 1
run 5
I appended the in.melt example with the lines above and ran the script
with the latest version of LAMMPS (16Feb16). Please find the relevant
output below and the input script to reproduce the data attached.
Is this the expected behaviour?
Best wishes,
Peter
f2.dat (207 Bytes)
f1.dat (205 Bytes)
log.lammps (3.95 KB)
in.melt (1.02 KB)