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[lammps-users] Fluctuation in calculating energy and specific heat
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[lammps-users] Fluctuation in calculating energy and specific heat


From: Muhammad Saeed <saeedphysics96@...24...>
Date: Mon, 23 Apr 2018 11:28:54 +0800

Dear LAMMPS users,

I am working on "Thermal properties of Self-Assembly monolayers at the liquid-solid interface" and want to calculate adsorption energy, enthalpy and specific heat with NVT ensembles using LAMMPS. But high fluctuations occurs in the temperature (+- 30) and energy of the system during the simulations.
Can someone please give me suggestions how to minimize these fluctuations?

The input script for adsorption energy is


units           real
atom_style      charge
variable        t      equal    278
variable        dt     equal    0.01
variable        system string   combined

read_data      data.in.combined

pair_style   reax/c NULL
pair_coeff    * * ./ffield.reax.cho C H O

velocity        all create \$t 87287

neighbor        1.5 bin
neigh_modify    once yes

fix 1 all box/relax iso 0.0 vmax 0.001
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all nvt temp \$t \$t 0.03

timestep        \${dt}
thermo          100

run 500000



Kind Regards

Saeed