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lammps/examples/python/in.pair_python_melt

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first few pieces of pair style python
2017-05-15 06:29:06 +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
make melt input consistent with melt example again
2017-05-15 12:13:32 +08:00
mass * 1.0
first few pieces of pair style python
2017-05-15 06:29:06 +08:00
velocity all create 3.0 87287
pair_style python 2.5
a bunch refactoring changes in the python pair style and the examples - make all python potential classes derived from LAMMPSPairPotential which contains shared functionality. We currently don't check for supported atom types. may want to add that again later. - keep track of skipped atom types in the C++ code. - add test against units setting. must set self.units='...' in constructor - make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force. - rename potentials.py to py_pot.py - update test runs. some small tweaks.
2017-05-18 08:55:48 +08:00
pair_coeff * * py_pot.LJCutMelt lj
first few pieces of pair style python
2017-05-15 06:29:06 +08:00
neighbor 0.3 bin
make melt input consistent with melt example again
2017-05-15 12:13:32 +08:00
neigh_modify every 20 delay 0 check no
first few pieces of pair style python
2017-05-15 06:29:06 +08:00
fix 1 all nve
thermo 50
run 250
write_data melt.data
write_restart melt.restart
clear
read_restart melt.restart
pair_style python 2.5
a bunch refactoring changes in the python pair style and the examples - make all python potential classes derived from LAMMPSPairPotential which contains shared functionality. We currently don't check for supported atom types. may want to add that again later. - keep track of skipped atom types in the C++ code. - add test against units setting. must set self.units='...' in constructor - make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force. - rename potentials.py to py_pot.py - update test runs. some small tweaks.
2017-05-18 08:55:48 +08:00
pair_coeff * * py_pot.LJCutMelt lj
first few pieces of pair style python
2017-05-15 06:29:06 +08:00
fix 1 all nve
thermo 50
run 250
clear
units lj
atom_style atomic
read_data melt.data
pair_style python 2.5
a bunch refactoring changes in the python pair style and the examples - make all python potential classes derived from LAMMPSPairPotential which contains shared functionality. We currently don't check for supported atom types. may want to add that again later. - keep track of skipped atom types in the C++ code. - add test against units setting. must set self.units='...' in constructor - make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force. - rename potentials.py to py_pot.py - update test runs. some small tweaks.
2017-05-18 08:55:48 +08:00
pair_coeff * * py_pot.LJCutMelt lj
first few pieces of pair style python
2017-05-15 06:29:06 +08:00
neighbor 0.3 bin
make melt input consistent with melt example again
2017-05-15 12:13:32 +08:00
neigh_modify every 20 delay 0 check no
first few pieces of pair style python
2017-05-15 06:29:06 +08:00
fix 1 all nve
thermo 50
run 250
some example input file tweaks
2017-05-15 12:22:03 +08:00
shell rm melt.data melt.restart