[lammps-users] Dump forces and pressure

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1

Hi,

I am using LAMMPS 2001 and I am running NVT ensemble simulations with LJ particles in reduced units(no long range potentials, only LJ-truncated shifted pair potentials and FENE bonds and Langevin thermostat). I am dumping atom coordinates and atom forces using “dump atoms” and “dump forces” commands. Can anyone help me in relating the pressure outputted by LAMMPS 2001 (thermodynamic data) with the atom forces using the dump forces command. Can I get the pressure tensor of the system using “dump forces” and “dump atoms” files by doing some post processing.

2

By the time you have force/atom in a dump file, it is too late to
compute pressure, b/c you have lost info on periodic images.

The current LAMMPS (C++) allows you to dump pressure/atom
which sums to total pressure, but I don't know any easy
way to do that with just forces in 2001.

Steve