GENERAL INFO

Title: /NNP_application/Odes 1445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/284312
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 0:00:43
Wall time 43 s

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