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GPUMD-v3.9.3
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@brucefan1983 brucefan1983 released this 06 May 16:48
· 23 commits to master since this release
v3.9.3
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Learn about vigilant mode.
  • 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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