Skip to content

4.1.4
Compare
Choose a tag to compare
@jngrad jngrad released this 19 Oct 16:29
4.1.4
8b7d85e
This commit was signed with the committer’s verified signature.
jngrad Jean-Noël Grad
GPG key ID: F1AD0CB8BBD1F049
Learn about vigilant mode.

This bugfix release provides a number of corrections for the ESPResSo 4.1 line.

General corrections and improvements:

  • Fix a bug in the LB CPU implementation that lead to incorrect LB shear stress tensors in thermalized fluids since 4.1.0 (#3847)
  • Fix a bug in the LB CPU and GPU implementations that lead to gamma_bulk being used in place of gamma_shear in the second order term for forces in all previous ESPResSo versions (#3885)
  • Fix a bug that always set the epsilon value to zero in P3M and P3MGPU actors since 4.0.0 (#3869)
  • Fix an issue in the Python script interface that rejected integer epsilon values in the P3M and P3MGPU actors, and the 'metallic' epsilon value in the P3M actor (#3869)
  • Fix the exception mechanism in the P3M, P3MGPU and DipolarP3M code to forward errors to the Python interface instead of silencing them or running infinite loops (#3869)
  • Fix range checks in the OIF code that failed to raise TypeError exceptions (#3846)

Documentation and tutorials corrections and improvements:

  • Explain the discrepancy between the Gay-Berne formula from the user guide and from the original paper (#3839)
  • Add note explaining the P3M algorithm works with non-metallic epsilon values only when the box is cubic (#3869)

Build system and platform-related corrections and improvements:

  • Fix several CMake warnings raised by CMake 3.17 and above (#3830, #3859)

Improved testing:

  • Add a test to check the off-diagonal elements of the LB stress tensor in long simulations of thermalized fluids (#3847)

Under the hood changes:

  • Remove unnecessary memory allocation on GPU from MPI worker nodes (#3911)
Assets 4
Loading