lasp 9 – mdlasphub.com/tutorial/lasp-9.pdf · 2018-12-03 · ep .- lasp89 –b md01 3 md.print...
TRANSCRIPT
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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
![Page 2: LASP 9 – MDlasphub.com/tutorial/LASP-9.pdf · 2018-12-03 · ep .- LASP89 –B MD01 3 MD.print ... Large-scaleAtomicSimulation with neural networkPotential 2raL .- LASPv9 –S MD0](https://reader033.vdocument.in/reader033/viewer/2022041709/5e47454513738b152854b561/html5/thumbnails/2.jpg)
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
![Page 3: LASP 9 – MDlasphub.com/tutorial/LASP-9.pdf · 2018-12-03 · ep .- LASP89 –B MD01 3 MD.print ... Large-scaleAtomicSimulation with neural networkPotential 2raL .- LASPv9 –S MD0](https://reader033.vdocument.in/reader033/viewer/2022041709/5e47454513738b152854b561/html5/thumbnails/3.jpg)
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
![Page 4: LASP 9 – MDlasphub.com/tutorial/LASP-9.pdf · 2018-12-03 · ep .- LASP89 –B MD01 3 MD.print ... Large-scaleAtomicSimulation with neural networkPotential 2raL .- LASPv9 –S MD0](https://reader033.vdocument.in/reader033/viewer/2022041709/5e47454513738b152854b561/html5/thumbnails/4.jpg)
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
![Page 5: LASP 9 – MDlasphub.com/tutorial/LASP-9.pdf · 2018-12-03 · ep .- LASP89 –B MD01 3 MD.print ... Large-scaleAtomicSimulation with neural networkPotential 2raL .- LASPv9 –S MD0](https://reader033.vdocument.in/reader033/viewer/2022041709/5e47454513738b152854b561/html5/thumbnails/5.jpg)
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
![Page 6: LASP 9 – MDlasphub.com/tutorial/LASP-9.pdf · 2018-12-03 · ep .- LASP89 –B MD01 3 MD.print ... Large-scaleAtomicSimulation with neural networkPotential 2raL .- LASPv9 –S MD0](https://reader033.vdocument.in/reader033/viewer/2022041709/5e47454513738b152854b561/html5/thumbnails/6.jpg)
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)
![Page 7: LASP 9 – MDlasphub.com/tutorial/LASP-9.pdf · 2018-12-03 · ep .- LASP89 –B MD01 3 MD.print ... Large-scaleAtomicSimulation with neural networkPotential 2raL .- LASPv9 –S MD0](https://reader033.vdocument.in/reader033/viewer/2022041709/5e47454513738b152854b561/html5/thumbnails/7.jpg)
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
![Page 8: LASP 9 – MDlasphub.com/tutorial/LASP-9.pdf · 2018-12-03 · ep .- LASP89 –B MD01 3 MD.print ... Large-scaleAtomicSimulation with neural networkPotential 2raL .- LASPv9 –S MD0](https://reader033.vdocument.in/reader033/viewer/2022041709/5e47454513738b152854b561/html5/thumbnails/8.jpg)
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)