/NNP_application/Odes 377

Title:	/NNP_application/Odes 377
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/282639
Program:	LAMMPS 29 Sep 2021 - Update 3
Author:	Lian, Zan
Calculation type:	Molecular Dynamics (Geometry optimization)

SETTINGS

Parameter	Value
units	metal
boundary	p p p
pair_style	nnp dir ../../../../../n2p2/HDNNP_1 showew yes resetew no maxew 750 showewsum 10000 cflength 1.889726124626 cfenergy 0.036749322175655 emap "1:O,2:Cu"
pair_coeff	* * 6.350126530836
minimize	1.0e-7 1.0e-8 1000 10000
fix	2 copper setforce 0 0 0
timestep	0.001 ps

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 54.667381
b = 54.66738150602937
c = 38.557746
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	0:00:38
Wall time	38	s

Report data

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