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