GPUMD-v3.9.3

[brucefan1983]

• Introduced the ensemble ti_rs keyword to enable nonequilibrium free-energy calculations along an isobaric path.
• Introduced the ensemble ti_as keyword to enable nonequilibrium free-energy calculations along an isothermal path.
• Improved automation for computing absolute Gibbs free energy with ensemble ti_spring, eliminating the need for post-processing.
• Improved automation for calculating spring constants with ensemble ti_spring.
• Fixed a memory bug introduced in GPUMD-v3.9.2 for compute_shc.
• Improved the all-group option for compute_shc.

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This discussion was created from the release GPUMD-v3.9.3.