GENERAL INFO

Title: /NNP_application/deposition 192_deposition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/281014
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 f
pair_style nnp dir ../../../../../../n2p2/HDNNP_1 showew no 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
freeze fixsolid setforce 0 0 0
4 all deposit 192 1 1000 612345 region slab local 3.0 3.0 3.0 vz -1.0 -1.0
timestep 0.003 ps
run ${N_steps}

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 12.174243
b = 12.174243001281722
c = 70.398838
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

Timing

MPI task timing breakdown:

Section min time avg time max time %varavg %total
Timing
Wall time 1:11:02
Wall time 4262 s
ns/day 20.273
Hours/ns 1.184
Timesteps/s 78.212

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