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let's hope for the best! :)
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@grhawk
grhawk committed Nov 23, 2016
1 parent beb4026 commit 3be5991
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1 change: 1 addition & 0 deletions bin/i-pi-regtest
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../tools/py/regtest.py
1 change: 1 addition & 0 deletions env.sh
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Expand Up @@ -2,5 +2,6 @@ ENV_BASE_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"

export PATH=$ENV_BASE_DIR/bin:$PATH
export PYTHONPATH=$ENV_BASE_DIR:$PYTHONPATH
export IPI_ROOT=$ENV_BASE_DIR

unset ENV_BASE_DIR
1,331 changes: 1,331 additions & 0 deletions examples/lammps-regtest/h2o-piglet.2/data.water
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32 changes: 32 additions & 0 deletions examples/lammps-regtest/h2o-piglet.2/in.water
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units electron
atom_style full

#pair_style lj/cut/coul/long 17.01
pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007
#bond_style harmonic
bond_style class2
angle_style harmonic
#kspace_style pppm 0.0001
kspace_style pppm/tip4p 0.0001

read_data data.water
pair_coeff * * 0 0
pair_coeff 1 1 0.000295147 5.96946

neighbor 2.0 bin

timestep 0.00025

#velocity all create 298.0 2345187

#thermo_style multi
#thermo 1

#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1
#fix 1 all nve
fix 1 all ipi piglet_2 32344 unix

#dump 1 all xyz 25 dump.xyz

run 100000000

48 changes: 48 additions & 0 deletions examples/lammps-regtest/h2o-piglet.2/input.xml
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<!-- REGTEST
DEPENDENCIES water_298K.pdb data.water in.water
COMMAND(2) lmp_serial -i in.water
ENDREGTEST -->


<simulation verbosity = 'high'>
<output prefix='gle_lammps'>
<properties stride='1' filename='out'> [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, kinetic_cv{kelvin}, potential{kelvin}, pressure_cv{megapascal}] </properties>
<trajectory filename='pos' stride='20'> positions </trajectory>
</output>
<total_steps>40</total_steps>
<prng><seed>32344</seed></prng>
<ffsocket name="lmpserial" mode="unix">
<address>piglet_2</address>
</ffsocket>
<system>
<initialize nbeads='2'>
<file mode='pdb'> water_298K.pdb </file>
<velocities mode="thermal" units='kelvin'> 298 </velocities>
</initialize>
<forces>
<force forcefield="lmpserial"> </force>
</forces>
<ensemble>
<temperature units='kelvin'>298</temperature>
</ensemble>
<motion mode='dynamics'>
<dynamics mode='nvt'>
<thermostat mode='nm_gle'>
<A shape='(2,9,9)'>
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]
</A>
<C shape='(2,9,9)' units='kelvin'>
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</C>
</thermostat>
<timestep units='femtosecond'> 0.1</timestep>
</dynamics>
</motion>
</system>
</simulation>
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