v2.0.7

What's Changed

Update ghost config initialization

Related PR:

makes update_ghost_config initializaion operator so applications can be future proof by @carrardt in #109

Output real4 field (quaternion) in write_xyz operator

Related PR:

Issue 111 write xyz quaternion by @lafourcadep in #113

Description

When asking the write_xyz operator to output a field of type real4 (quaternion for example), the output was messy because the real4 type encoding was not supported. This can be useful to visualize the proper orientation of rigid bodies in ovito for example that reads the .xyz file format.

Usage example

- write_xyz:
    fields: [ "id" , "type", "quaternion" ]

Check max displacement when box is deforming

Related PR:

Issue 110 check defbox displ over by @lafourcadep in #112

Description

As the maximum displacement is expressed and checked in grid space, deforming the box had no effect on that while it should. When domain is dynamically deformed and has changed in between the last neighbor list construction and the current timestep, the physical space is considered instead of the grid space to check the particles displacement.

Usage example

N/A

SNAP potential optimizations + correction on CPU (locks)

Related PR:

Snap opt and shared compute buffer by @carrardt in #114

Description

SNAP potential now allows for choosing in between FP32/FP64 precision at compilation time of exaNBody. In addition, a shared compute buffer can be used to allow for collective computation of the same particle between threads.

Usage example

At compilation of exaNBody, the cmake command can be defined as follows:

cmake {...} -DSNAP_FP32_MATH=OFF -DSNAP_SHARED_COMPUTE_BUFFER=ON {...}

Full Changelog: v2.0.6...v2.0.7