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qNEP in LAMMPS/GPUMD
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1
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82
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August 23, 2026
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HCACF never decays and Thermal Conductivity in one direction shoots up
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8
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147
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July 17, 2026
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The correctness of my potential function training and the abnormal temperature and energy during the NEMD simulation
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14
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276
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March 8, 2026
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The fix command fails to immobilize graphene in PIMD.
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1
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94
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January 14, 2026
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Can GPUMD calculate activation energy and reaction rates? How to calculate them?
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1
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99
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December 21, 2025
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Initial Model Construction of Organic Ligands on Nanocrystal Surfaces:
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1
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68
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December 21, 2025
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what causes this error when running GPUMD
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7
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206
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December 19, 2025
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How to combine two potentials using a user-defined weighting ratio
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2
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99
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December 18, 2025
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GPUMD citation
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0
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99
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December 17, 2025
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Why was there all zero data output in the msd.out file when I ran PIMD with GPUMD, compared to a normal nvt_ber ensemble simulation?
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2
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93
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December 16, 2025
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The parallel efficiency of the NEP potential is excellent, while that of empirical potentials is not high
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1
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93
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December 15, 2025
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Can the qNEP newly introduced in version 4.6 simulate the motion of charged particles?
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1
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128
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December 15, 2025
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When using the keyword "replicate" in GPUMD for supercell expansion, an error occurred: force/neighbor.cu, invalid argument.
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2
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81
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December 14, 2025
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Accurate point-to-point machine learning potential function training, how to accurately capture the required structures?
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6
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352
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December 9, 2025
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