GPUMD-v4.2

[brucefan1983]

GPUMD-v4.2

• Improved robustness of ensemble nphug. Fix a bug in NPHug ensemble #1057
• Allowed for using the move keyword in ensemble heat_lan to enable nanoindentation simulation with a fixed layer (fix), a thermostated layer (ensemble heat_lan with zero temperature difference in two groups), a Newtonian layer (nothing), and a moving part (move). allow for move with heat_lan #1056
• Allowed for dumping grouping methods using the dump_xyz keyword. add group for dump #1054
• Allowed for computing the MSD for all the groups in a grouping method in one go. Msd many groups #1051
• Fixed a bug for the compute_extrapolation keyword, which occurs when calculating the extrapolation grade of a system with fewer number of chemical types than that in nep.txt (such as H2O for a H-O-Cl nep potential). Fix a bug. #1045
• Fixed a small bug in ensemble ti_liquid. TI-liquid sym bug fixed #1041

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This discussion was created from the release GPUMD-v4.2.