less than 1 minute read

This version contains a new feature and some fixes as follows.

New feature:

  • (spdyn) Cartesian coordinates can be employed as CV in the string method

Fixes:

  • (rpath_generator) improved functionality
  • (atdyn/spdyn) more smart handling of restart files
  • (spdyn) show GPU hardware information in log file
  • (spdyn) multiple GPUs in a single node can be used effectively in non-OpenMPI environment (such as Intel MPI)
  • (spdyn) structure_check is implemented in spdyn (runtime structure check upon pairlist generation)
  • (atdyn) support CHARMM19

Please also check the updated usage page about GPUs.

Categories:

Updated:

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