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Added a stub of an example, and have something that "just runs"
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examples/features/o3_averaging/random_liquid_water/input.xml
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<simulation verbosity='high'> | ||
<output prefix='simulation'> | ||
<properties stride='1' filename='out'> [ step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, kinetic_cv{electronvolt}, potential{electronvolt}, pressure_cv{megapascal} ] </properties> | ||
<trajectory filename='pos' stride='20' cell_units='angstrom'> positions{angstrom} </trajectory> | ||
<checkpoint stride='200'/> | ||
</output> | ||
<total_steps>100</total_steps> | ||
<prng> | ||
<seed>31415</seed> | ||
</prng> | ||
<ffrotations name='driver-qtip4pf' mode='unix' pbc='false'> | ||
<address>h2o-md.1</address> | ||
<grid> 2 </grid> | ||
</ffrotations> | ||
<system> | ||
<initialize nbeads='1'> | ||
<file mode='xyz'> water_216.xyz </file> | ||
<velocities mode='thermal' units='kelvin'> 300 </velocities> | ||
</initialize> | ||
<forces> | ||
<force forcefield='driver-qtip4pf'> </force> | ||
</forces> | ||
<motion mode='dynamics'> | ||
<dynamics mode='nvt'> | ||
<timestep units='femtosecond'> 0.5 </timestep> | ||
<thermostat mode='svr'> | ||
<tau units='femtosecond'> 100 </tau> | ||
</thermostat> | ||
</dynamics> | ||
</motion> | ||
<ensemble> | ||
<temperature units='kelvin'> 300 </temperature> | ||
</ensemble> | ||
</system> | ||
</simulation> |
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ipi=i-pi | ||
driver="i-pi-driver -m qtip4pf -u -a h2o-md.1" | ||
sleep_time=4 | ||
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${ipi} input.xml > log.i-pi & | ||
echo "# i-PI is running" | ||
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echo "# Waiting for ${sleep_time} (s) before executing driver" | ||
sleep ${sleep_time} | ||
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${driver} > /dev/null & | ||
echo "# Driver is running" | ||
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wait | ||
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echo "# Simulation complete" |
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examples/features/o3_averaging/random_liquid_water/water_216.xyz
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../../../init_files/water_216.xyz |
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