23 lines
732 B
Plaintext
23 lines
732 B
Plaintext
The example input script sets up a simple FCC crystal using the Lennard-Jones
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potential. The script sets up the HMA compute to calculate the energy, pressure
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and heat capacity. The output columns are:
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1: timestep
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2: measured temperature
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3: potential energy
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4: HMA potential energy
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5: pressure
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6: HMA pressure
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7: HMA heat capacity contribution
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Averages of the potential energy (#3 and #4) agree although #4 (HMA) is more precise.
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Averages of the pressure (#5 and #6) agree once the ideal gas
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contribution is included; #6 (HMA) is more precise.
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The heat capacity can be computed from colume #3 (conventional) as
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Cv = Var(#3)/(k T^2)
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With HMA, the heat capacity can be computed from column #4 and #7 as
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Cv = #7 + Var(#4)/(k T^2)
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