jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
lammps/examples/python/in.fix_python_move_nve_melt...

24 lines
353 B
Plaintext
Raw Normal View History

Completed first version of fix python/integrate This includes an example of how to implement fix NVE in Python. The library interface was extended to provide direct access to atom data using numpy arrays. No data copies are made and numpy operations directly manipulate memory of the native code. To keep this numpy dependency optional, all functions are wrapped into the lammps.numpy sub-object which is only loaded when accessed.
2017-07-09 15:10:26 +08:00
# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass * 1.0
velocity all create 3.0 87287
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
Revert "Rename fix python/move to move/python" This reverts commit 4d915dba08a9b77a560a2938ac155db3a5699455.
2017-12-16 02:17:12 +08:00
fix 1 all python/move py_nve.NVE_Opt
Completed first version of fix python/integrate This includes an example of how to implement fix NVE in Python. The library interface was extended to provide direct access to atom data using numpy arrays. No data copies are made and numpy operations directly manipulate memory of the native code. To keep this numpy dependency optional, all functions are wrapped into the lammps.numpy sub-object which is only loaded when accessed.
2017-07-09 15:10:26 +08:00
thermo 50
run 250