[lammps-users] How to obtained the lattice parameters in a NPT simulation

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1

Hi, ALL

I am wondering that in a NPT simulation, how can I obtain the lattice parameters in a production run ?
Since the volume fluctuates around the averaged value and the final configuration can not reflect it exactly,
I imagine that all volume information in each or every N steps must be collected to do the average. Is there
any automatic way (I mean some related keywords) to do this in LAMMPS ? Thanks.

Guozhen

2

Hi, ALL
I am wondering that in a NPT simulation, how can I obtain the
lattice parameters in a production run ?
Since the volume fluctuates around the averaged value and the final
configuration can not reflect it exactly,
I imagine that all volume information in each or every N steps must be
collected to do the average. Is there
any automatic way (I mean some related keywords) to do this in LAMMPS ?

yes. you can access simulation cell parameters through equal style
variables and then use fix ave/time for averaging and output.

axel.