GPUMD-Tutorials

April 18, 2026 ยท View on GitHub

This repo contains various tutorials and examples using the GPUMD package and related tools.

Benchmark examples

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benchmark/01_CuMoTaVWRui Zhaopolycrystalline CuMoTaVW alloy with NEP89 model

Tutorial examples

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01_Carbon_examples_for_JCP_2022_paperPenghua YingSome examples for Ref. [1]
02_Carbon_density_of_statesZheyong FanPhonon density of states of graphene
03_Carbon_thermal_transport_emdZheyong FanThermal transport in graphene from EMD
04_Carbon_thermal_transport_nemd_and_hnemdZheyong FanThermal transport in graphene from NEMD and NEMD
05_Carbon_phonon_vibration_viewerTing LiangVisualizing the phonon modes in a type of diamond nanowire.
06_Silicon_phonon_dispersionBenrui TangPhonon dispersions of silicon.
07_Silicon_thermal_expansionZheyong FanThermal expansion of silicon based on classical MD.
08_Silicon_meltZheyong FanMelting point of silicon from two-phase method.
09_Silicon_diffusionZheyong FanDiffusion coefficient of liquid silicon from VAC and MSD.
10_Silicon_viscosityZheyong FanViscosity of liquid silicon from Green-Kubo.
11_NEP_potential_PbTeZheyong FanTrain a NEP potential model for PbTe.
12_NEP_dipole_QM7BNan XuTrain a NEP dipole model for QM7B database.
13_NEP_polarizability_QM7BNan XuTrain a NEP polarizability model for QM7B database.
14_DPKe XuExamples demonstrating the use of DP models in GPUMD.
15_InfraredNan XuCalculating infrared spectrum using dipole autocorrelation function.
16_DepositionShiyun XiongCreation of amorphous Si structures through atom deposition.
17_WavepacketXin WuPhonon wavepacket simulation.
18_FCP_check_forceZheyong FanDemonstration of the usage of the force constant potential (FCP)
19_Solid_Liquid_Coexistence_methodRui ZhaoSolid-liquid coexistence method for melting point calculation
20_ImpactRui ZhaoImpact simulation
21_FatigueRui ZhaoFatigue simulation
22_Gas_SolidShuo ZhangGas-Solid simulation
23_Surface_ReconstructionCheng QianPt surface reconstruction simulation
24_Ionic_ConductivityZihan YanIonic conductivity of cubic Li7La3Zr2O12
25_lattice_dynamics_kappaZezhu ZengLattice dynamics for PbTe
26_fine_tune_NEP89Ting LiangFine-tuned NEP89 model for calculating the thermal conductivity of MoS2
27_Carbon_Cu111_depositionJiahui LiuDepositing C atoms onto a relaxed Cu(111) surface.
28_thermal_transport_superionic_EMDWenjiang ZhouThermal transport in superionic Li3PS4 using EMD.
29_thermal_transport_multicomponent_HNEMDECZhixin LiangHNEMDEC method for multicomponent system.
30_Elastic_constants__strain_fluctuation_methodPenghua YingElastic constants using strain-fluctuation method.
31_Nanoribbon_frictionWenwu JiangFriction simulation for h-bn nanoribbon.
32_DOAS_and_AEDPZihan YanDensity of Atomistic States (DOAS) and Atomistic Energy Distribution Plots (AEDP)