Dear All:
I am trying to use “compute displace/atom” command to calculate the displacement of each atom. From the lammps website, it is mentioned that “compute displace/atom” is added in 22 Jan2008 version. But when I use it, I got a error message “ERROR,Dump custom compute ID does not compute scalar per atom”. I think my command might be wrong, so I test another one “compute pe/atom”, and this one works well. So I back to the compute displace/atom, removed my “dump custom” command, it looks like it works since it didn’t give me the error message. Am I doing something wrong with the dump custom command?
Here are my used commands, could you please take a look? appreciate your help.
“fix mycoord all coord/original”
“compute 1 all displace/atom mycoord”
“dump 1 all custom 50000 dumpdisp.out c_1”
Best Regards,
tony