enable LAMMPS/VASP coupling to work w/out using VASP

This commit is contained in:
Steven J. Plimpton
2018-07-24 17:29:52 -06:00
parent a4dbac63d3
commit b2c75cc0b9
3 changed files with 12336 additions and 14956 deletions

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@ -36,9 +36,11 @@ You can leave off the -z if you do not have ZMQ on your system.
Prepare to use VASP and the vasp_wrapper.py script
You can run the vasp_wrap.py script as-is to test that the
coupling between it and LAMMPS is functional. But the as-is
version will not attempt to run VASP.
You can run the vasp_wrap.py script as-is to test that the coupling
between it and LAMMPS is functional. This will use the included
vasprun.xml file output by a previous VASP run.
But the as-is version of vasp_wrap.py will not attempt to run VASP.
To do this, you must edit the 1st vaspcmd line at the top of
vasp_wrapper.py to be the launch command needed to run VASP on your
@ -63,6 +65,8 @@ Note that the POSCAR_template file should be matched to the LAMMPS
input script (# of atoms and atom types, box size, etc). The provided
POSCAR_W matches in.client.W.
Once you run VASP yourself, the vasprun.xml file will be overwritten.
NOTE: explain how vasp_wrapper.py finds the cslib.py wrapper on the
CSlib to import.

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