Published October 12, 2020
| Version v3.0.0
Software
Open
espressopp/espressopp: v3.0.0
Creators
- 1. Max Planck Society
- 2. @lanl
- 3. MPI for Polymer Research
- 4. KU Leuven
- 5. University of Amsterdam
- 6. JGU Mainz, MHPC @sissa
- 7. ORNL
Description
- implementing the basic half-cell idea
- HeSpaDDA updated the distribution of processors independent on the axis sequence X,Y,Z or Z,Y,X; among others
- add ability for RNG to restart from a prior state (#283)
- do potentialArray range check outside of force loop (#289)
- allow id >= 0 for the first particle in chain analysis (e.g. MSID) In older versions of ESPResSo++ (e.g. 1.95) only pid=0 for the first particle was allowed when using chain-analysis functions. Since version 2, only pid=1 was correct. Now the starting pid is a parameter. Default is starting pid=0 (like in older versions).
- Speedup Verlet list rebuild by copying neighbors into buffers (#292)
- Vectorization (#294)
- HeSpaDDA updated/faster the distribution of processors
- Migration to Python 3 (#311)
Files
espressopp/espressopp-v3.0.0.zip
Files
(24.5 MB)
| Name | Size | Download all |
|---|---|---|
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md5:ddfac3d37c84b8c452806c0d17432386
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24.5 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/espressopp/espressopp/tree/v3.0.0 (URL)