Title: /NNP_application/annealing_convergence_test/annealing_temperature/1300 21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313501
Program: LAMMPS 29 Sep 2021 - Update 3
Author: Lian, Zan
Calculation type: Molecular Dynamics (NVT)
(T=Nose-Hoover)

SETTINGS

Parameter Value
units metal
boundary p p p
pair_style nnp dir /gpfs/projects/iciq72/zlian/1NN/n2p2/al/final-combine/n2p2/HDNNP_1 showew yes resetew yes maxew 750000000 showewsum 10000 cflength 1.889726124626 cfenergy 0.036749322175655 emap "1:O,2:Cu"
pair_coeff * * 6.350126530836
fix int all nvt temp ${Htemperature} ${Htemperature} 0.1 fixedpoint 0.0 0.0 0.0
annealing all nvt temp ${Htemperature} ${Ltemperature} $(100.0*dt) fixedpoint 0.0 0.0 0.0
int all nvt temp ${Ltemperature} ${Ltemperature} 0.1 fixedpoint 0.0 0.0 0.0
timestep 0.003 ps
run ${N_steps}
${N_cooling_steps}
${N_steps}

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 12.174243
b = 12.174243001281722
c = 43.0
α = 90.0
β = 90.0
γ = 60.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates
x y z u v w

JOB |

Molecular dynamics