[lammps-users] Problems with compute/ti

LAMMPS LAMMPS Mailing List Mirror
1

Hello,

I’ve been trying to use the compute/ti command to calculate solvation free energies and I’ve come across a few issues getting it to work (using the 7th December version of Lammps). In my input script I have the foloowing line

compute ti all ti lj/cut v_escale v_descale

which is consistent with the form given in the manual:

compute ID group ti keyword args
pair style args = v_name1 v_name2

When I use this in my script the simulation fails with a segmentation fault when lammps try to parse the compute ti line.
In the file compute_ti.cpp the code that deals with setting up a compute/ti (for a pair interaction as in my script)

2

Hi David,

Thanks for the changes. Compute ti does indeed compute the thermodynamic derivative accurately now. I should warn you that you need to define an additional compute ti if you use tail corrections.

Sai.

3

Just posted a 20Dec10 patch for this. I was sloppy
in the input parsing logic. Thanks David and Sai.

Steve