LAMMPS outputs for "calculate property/atom" command

LAMMPS LAMMPS General Discussion
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1

Hello everybody.

I’m recently facing weird errors for outputs of the “calculate property/atom” command. I use “fix ave/time” to log the data calculated by the following command:

compute 3V ACID property/atom vx vy vz
fix c3V all ave/time10 1 10 c_3V file ACID.Vel mode vector

The problem is that no syntax of different modes of vector or scalar works. Also, I tried to change c_3V[1] c_3V[2] c_3V[3] only to c_3V and other formats to check which one eventually works but none of them helped. I would be thankful if you just guide me to fix this and I learn how to make outputs for the mentioned compute command.

1
11920×1080 214 KB

2
21920×1080 235 KB

3
31920×1080 239 KB

2

fix ave/time requires vectors, and compute property/atom outputs per-atom vector. This is not the same. You have to either use fix ave/atom instead, if you want to output averaged per-atom data, or compute reduce to sum the per-atom vectors and then take an average of the sum.

More info can be found in the LAMMPS manual pages for mentioned commands.

1 Like
3

Thanks a million for your answer :pray: