/NNP_application/Odiffusion/Cu_shell/NEB/4oxygen step3

Title:	/NNP_application/Odiffusion/Cu_shell/NEB/4oxygen step3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313764
Program:	LAMMPS 29 Sep 2021
Author:	Lian, Zan
Calculation type:	Molecular Dynamics (Geometry optimization)

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 100 showewsum 10000 cflength 1.889726124626 cfenergy 0.036749322175655 emap "1:O,2:Cu"
pair_coeff	* * 6.350126530836
minimize	1.0e-8 1.0e-4 1000 10000
fix	freeze fixsolid setforce 0 0 0
	ts nebatoms neb 1.0 parallel ideal
timestep	0.00005 ps

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 12.174243
b = 12.174243001281722
c = 50.398838
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	0:04:24
Wall time	264	s

Report data

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