[lammps-users] compute group/group

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.

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 ?


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

Please post your input script.


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