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Stub of an o3-averaging example
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‎examples/o3-averaging/README.rst‎

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Rotational averaging of non-equivariant models
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==============================================
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This example shows how to assess (and to an extent correct) the
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influence of non-equivariant terms in the potential energy computed
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by an unconstrained machine-learning model.

‎examples/o3-averaging/data/in.lmp‎

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units electron
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atom_style full
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pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.001
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# high-pppm precision and shift to get meaningful fd estimates
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kspace_style pppm/tip4p 1e-5
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pair_modify shift yes
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bond_style class2
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angle_style harmonic
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read_data data/water_32_data.lmp
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pair_coeff * * 0 0
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pair_coeff 1 1 0.000295147 5.96946
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neighbor 2.0 bin
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timestep 0.00025
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#velocity all create 298.0 2345187
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#thermo_style multi
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#thermo 1
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#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1
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#fix 1 all nve
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fix 1 all ipi h2o-lammps 32342 unix
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#dump 1 all xyz 25 dump.xyz
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run 100000000
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‎examples/o3-averaging/data/input-noo3.xml‎

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<simulation verbosity='medium' safe_stride='100'>
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<output prefix='water-noo3'>
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<properties filename='out' stride='4'>
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[ step, time{picosecond}, conserved, potential, kinetic_cv,
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scaledcoords(fd_delta=5e-3) ]
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</properties>
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<trajectory filename='noo3_pots' stride='2' extra_type="o3grid_pots"> extras_component_raw(1) </trajectory>
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<trajectory filename='pos' stride='20' format='ase'> positions </trajectory>
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</output>
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<total_steps> 2000 </total_steps>
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<prng>
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<seed> 32342 </seed>
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</prng>
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<ffsocket name='lmpserial' mode='unix' pbc='false'>
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<address>h2o-lammps</address> <latency> 1e-4 </latency>
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</ffsocket>
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<ffrotations name='noo3' mode='unix' pbc='false'>
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<address>h2o-noo3</address> <latency> 1e-4 </latency>
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</ffrotations>
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<system>
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<initialize nbeads='1'>
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<file mode='pdb' units='angstrom'> data/water_32.pdb </file>
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<velocities mode='thermal' units='kelvin'> 300 </velocities>
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</initialize>
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<forces>
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<force forcefield='lmpserial'/>
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<force forcefield='noo3'/>
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</forces>
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<ensemble>
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<temperature units='kelvin'>300</temperature>
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</ensemble>
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<motion mode='dynamics'>
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<dynamics mode='nvt'>
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<thermostat mode='langevin'>
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<tau units="femtosecond"> 100.0 </tau>
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</thermostat>
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<timestep units='femtosecond'> 0.5 </timestep>
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</dynamics>
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</motion>
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</system>
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</simulation>

‎examples/o3-averaging/data/water_32.pdb‎

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CRYST1 10.260 10.260 10.260 90.00 90.00 90.00 P 1
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END

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