Skip to content

Ensure coordinates are copied for dipole moment calculation

Andrey Alekseenko requested to merge aa-wait-for-coordinates-before-calculating-dipole-moment into master

With GPU update, we should wait for the coordinates to be copied to host before using them for calculating the dipole moment.

This did not seem to cause any issues with CUDA but was causing a unit test failure:

SYCL_BE=PI_OPENCL GMX_USE_GPU_BUFFER_OPS=1 GMX_FORCE_UPDATE_DEFAULT_GPU=1 ./bin/mdrun-test --gtest_filter=EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0

Refs #3930 (closed), #3932 (closed)

Merge request reports