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11/30/18
Large-scale Atomic Simulation with neural network Potential
e 2 r . -
LASP 8 9 – H MD 0
NVT p 2 H N01 V01L T0 U 2Nose-Hoover
H 2 vS L 1aB p1 B
1
NPT - p 2 H N01 P01L T0 U 2Parrinello-Rahman
p
11/30/18
Large-scale Atomic Simulation with neural network Potential
LU2 S U . -
LASP 8 9 – MD 0
2
explore_type nptNVT
LASP explore_type2
NPT
MD a B 1MD.dt 1 fs0
p1 1dt e H
explore_type nvt
MD.target_T K0MD.target_P GPa0MD.ttotal MD fs
11/30/18
Large-scale Atomic Simulation with neural network Potential
e p . -
LASP 8 9 – B MD0 1
3
MD.print_freq 0lasp.out1U a
MD.print_strfreq (md.arc)U a
MD 2 0 1
md.arc r
MD.Lpericonstr F HL 00211
Lasp.out p S
MD.Lrestart F H md.restart v
11/30/18
Large-scale Atomic Simulation with neural network Potential
2 r a L . -
LASP v 9 – S MD 0
4
MD.nhmass 1000 eV fs^2
MD e3
MD.prmass 1000
1 1 Be 100 2000
8 , e
p 2 1 U 1eH
11/30/18
Large-scale Atomic Simulation with neural network Potential
U2 a U . -
LASP 8 9 – MD 0
5
LASP e lasp.out2
HSMDHS B
B
HS
2MD L1 U
11/30/18
Large-scale Atomic Simulation with neural network Potential
B 1 S . -
LASP L8 9 – MD 20
6
MD.nhmass 100 MD.nhmass 1000
MD.prmass 100 MD.prmass 1000
H 1000 fs)
H 1000 fs)
11/30/18
Large-scale Atomic Simulation with neural network Potential
1 S B L . -
LASP 9 –8 MD 20
7
MD H
• Starting from bcc-Ti, a =b=13.239 Å, c = 47.207 Å
• each run with 5 ps for equilibrium, and 20 ps for production
• NPT ensemble
11/30/18
Large-scale Atomic Simulation with neural network Potential
B 1 L H . -
LASP 9 – MD 208
8
Melting curve of Ti
T+ = 1818.62 K, T- = 1364.26 K, Tm = 1607.74 K
A bit lower than experiment (1900 K)