[lammps-users] compute group/group

LAMMPS LAMMPS Mailing List Mirror
1

Dear All,

I have been trying to use compute group/group command for calculating the energy interaction between two adjacent groups of atoms, where one group is modeled using LJ and other group using EAM/fs. The interaction between the two groups is modeled with LJ.

I find the following error:
"
ERROR on proc 0: Invoked pair single on pair style none
[0] [MPI Abort by user] Aborting Program! "

However, when LJ is applied to all the groups, there is no error.

Any input on this problem would be of great help.
Thanks
Ganesh

2

It looks like you are asking for an energy betwee types I and J
when there is no pair potential defined for the I-J interaction ?

Steve

3

I have checked my input file and it seems that the error is occurring when I am trying to get an output for the compute.

The code is working properly, but I am unable to output the value of the compute. I have tried to use fix/ave time and also by using dump custom but I cannot get rid of the error which I reported in my earlier mail.

It will be great if you could suggest some method or command format which I can use to obtain the values of this compute.

Thank you
Ganesh

4

Please post your input script.

Steve

5

This was a one-line bug in pair hybrid. I'll post a patch this AM.

Thanks,
Steve