[lammps-users] Pressure calculation in pair_style hybrid

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1

Hi lammps-users,

I am running a simulation with TIP4P water molecules and a single LJ particle. To test my script, I added an LJ particle with pair_style lj/cut and epsilon value = 0. This way I am still simulating a pure TIP4P system. I get the following thermo output:

in.tip4p (634 Bytes)

in.tip4p_LJ (738 Bytes)

2

Can you try it with a non-TIP4P potential? When we made
the changes to pair styles and neighbor lists for the 5 Oct release,
we broke the pressure calc in TIP4P. Hopefully this will
be fixed in a week or 2. But if this also happens with
non-TIP4P, then I need to look at it.

Steve

3

Steve,

Thanks for your input. I tried the same runs with "pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut 10.0" and I get the right pressure values (output pasted below). I will wait for the fix for TIP4P.

Thanks,
Jeetain