38 lines
1.4 KiB
XML
38 lines
1.4 KiB
XML
<simulation verbosity='medium'>
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<output prefix='simulation'>
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<properties stride='5' filename='out' flush="10" > [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, kinetic_cv{kelvin}, potential{kelvin}, pressure_cv{megapascal}] </properties>
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<properties stride='5' filename='iso' flush="10" > [ isotope_tdfep(1.167;C), isotope_scfep(1.167;0) ] </properties>
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<properties stride='1' filename='kc'> [ kinetic_cv{kelvin}(C) ] </properties>
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<trajectory stride='5' filename='pos' flush="100">positions{angstrom}</trajectory>
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<trajectory stride='5' filename='kin' flush="100"> kinetic_cv </trajectory>
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<checkpoint stride='20000'/>
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</output>
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<total_steps>1000000</total_steps>
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<prng>
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<seed>31415</seed>
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</prng>
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<ffsocket name='lammps' mode='unix'>
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<address> graphene </address>
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</ffsocket>
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<system>
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<initialize nbeads='8'>
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<file mode='xyz'> i-pi_positions.xyz </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='lammps'> </force>
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</forces>
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<motion mode='dynamics'>
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<dynamics mode='nvt'>
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<timestep units='femtosecond'> 1.0 </timestep>
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<thermostat mode='langevin'>
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<tau units='femtosecond'> 100 </tau>
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</thermostat>
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</dynamics>
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</motion>
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<ensemble>
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<temperature units='kelvin'> 300 </temperature>
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</ensemble>
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</system>
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</simulation>
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