46 lines
1.6 KiB
Plaintext
46 lines
1.6 KiB
Plaintext
LAMMPS GJ THERMOSTAT EXAMPLE
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Required LAMMPS packages: EXTRA-FIX, MOLECULE, EXTRA-PAIR
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This directory contains the ingredients to run an NVT simulation using the
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GJ thermostats.
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Example:
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NP=4 #number of processors
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mpirun -np $NP lmp_mpi -in.gjf.vhalf
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Compared to other thermostats, the GJ thermostat allows for larger timesteps
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with the correct Boltzmann statistics. A comparison using averaged properties
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from this example's input file is shown below. 'X' denotes a failed simulation.
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KINETIC ENERGY (eV)
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| Δt || 0.01 | 0.05 | 0.10 | 0.11 | 0.12 | 0.13 | 0.14 |
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|==============||========|========|========|========|========|========|========|
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| langevin/gjf || 1.112 | 1.108 | 1.114 | 1.118 | 1.111 | 1.133 | 1.168 |
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| langevin || 1.113 | 1.125 | 1.121 | 1.135 | 1.152 | X | X |
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| nvt || 1.094 | 1.114 | 1.117 | 1.113 | 1.121 | X | X |
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|--------------||--------|--------|--------|--------|--------|--------|--------|
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POTENTIAL ENERGY (eV)
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| Δt || 0.01 | 0.05 | 0.10 | 0.11 | 0.12 | 0.13 | 0.14 |
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|==============||========|========|========|========|========|========|========|
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| langevin/gjf || -55.16 | -55.16 | -55.15 | -55.15 | -55.15 | -55.14 | -55.12 |
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| langevin || -55.16 | -55.12 | -54.93 | -54.85 | -54.71 | X | X |
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| nvt || -55.17 | -55.10 | -54.95 | -54.88 | -54.82 | X | X |
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|--------------||--------|--------|--------|--------|--------|--------|--------|
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Script Commands:
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--
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fix nve all nve
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fix lang all langevin 10 10 1 26488
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--
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vs
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--
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fix noho all nvt temp 10 10 1
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--
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vs
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--
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fix lang all langevin/gjf 10 10 1 26488
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-- |