#LAMMPS OUTPUT FOR PARAVIEW INSTALL#
#LAMMPS OUTPUT FOR PARAVIEW CODE#

during a simulation while it’s running, only as post-processing).

I have only been able to get this to work properly for the rerun command and not with run (i.e.

Make sure the mesh create boundary conditions match your box boundary conditions! If for example your box is p p f, make sure mesh also uses p p f.

These files can then be parsed using for example a python script, for analysis and plotting. DATA file, where the last columns contain the values of the outputted fields.

You can also set for example NMESHX to be 1, which then generates a 1D profile averaged over the y and z directions.Īfter running this, there will be 3 output text files: out.atc_potential.DATA, out.atc_potential.MAP, and out.atc_potential.XYZ. Here, the dimension of 1 in the y direction means values are averaged over the y direction, allowing a 2D field to be generated. This can be used with either the run command or rerun command (for example, rerun on a dump file of a completed simulation). This will output the electric potential on a uniform 100 x 1 x 50 grid on your simulation box every 1 timestep. Region BOX block EDGE EDGE EDGE EDGE EDGE EDGEįix_modify ATC mesh create $ BOX p p pįix_modify ATC atom_element_map eulerian 1įix_modify ATC fields add electric_potentialįix_modify ATC output out.atc_potential 1 text Lattice sc 1 # Necessary to define lattice for ATC For example, to compute a 2D spatial map of electrostatic potential in the xz plane: For further references, see the fix atc documentation and examples in the examples/USER/atc/ directory of the LAMMPS source code.

This produces the executable lmp_mpi which is used to run LAMMPS. User-atc_SYSPATH = -L/home/alta/software/lapack-3.8.0Īlternatively, in the src/ directory, execute:Īnd don’t change lib/atc/Makefile.lammps, which should get atc to use the built-in linear algebra libraries. User-atc_SYSLIB = -llapack -lblas -lgfortran Since I had already manually installed BLAS and LAPACK for other purposes, I then modified lib/atc/Makefile.lammps by changing the following variables (you should modify the paths to your LAPACK and BLAS directories appropriately):

#LAMMPS OUTPUT FOR PARAVIEW CODE#

In the src/ directory of my LAMMPS source code directory used to build LAMMPS, I executed:

#LAMMPS OUTPUT FOR PARAVIEW INSTALL#

(Update: For 1D cases, you may also want to consider the alternative method described in this blog post.)įirst, it is necessary to install the user-atc package. and thus could be more broadly useful as well. This method can also be used to output other continuum properties such as charge density, temperature, etc.

The spatial distribution of the electrostatic potential can be computed from a LAMMPS simulation relatively easily using the atc user package in LAMMPS, but this does not appear to be well documented, so here I will explain how I got it to work.

Lammps output for paraview