ExaMiniMD
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ECP-copa
Molecular dynamics proxy application based on Kokkos
These are the first updates to the SNAP routine. Here, we are porting the SNAP routine from LAMMPS to ExaMiniMD. This is a work in progress , so , do...
Don't merge yet. This is an example of using the new duplicated memory feature in Kokkos as an alternative to thread atomics, see https://github.com/kokkos/kokkos/pull/1225 and https://github.com/kokkos/kokkos/issues/825. For OpenMP or PThreads...
We need to add some intrinsic correctness checks, as well as statistical gold file comparisons.
The OpenMP package in LAMMPS utilizes data replication to avoid write conflicts on the force array. This works very well for small amounts of threads. It may be worthwhile to...
This is a longer term goal. We need to add both the short range coulomb interaction as well as a long range interaction.
This is an issue to add the EAM force field.
We need a representation of bond and angle forces as they are commonplace in bio simulations.
- Updates initial implementation - Removes Makefile - Adds more CMake options - Rebases on top of master
