Issues

The following are known issues with the emle-engine package. These are specific to the sander interface. Please report any other issues using our GitHub issue tracker.

  • The DeePMD-kit conda package pulls in a version of MPI which may cause problems if using ORCA as the in vacuo backend, particularly when running on HPC resources that might enforce a specific MPI setup. (ORCA will internally call mpirun to parallelise work.) Since we don’t need any of the MPI functionality from DeePMD-kit, the problematic packages can be safely removed from the environment with:

conda remove --force mpi mpich

Alternatively, if performance isn’t an issue, simply set the number of threads to 1 in the sander input file, e.g.:

&orc
  method='XTB2',
  num_threads=1
/

  • When running on an HPC resource it can often take a while for the emle-server to start. As such, the client will try reconnecting on failure a specified number of times before raising an exception. (Sleeping 2 seconds between retries.) By default, the client tries will try to connect 100 times. If this is unsuitable for your setup, then the number of attempts can be configured using the EMLE_RETRIES environment variable.

  • When performing interpolation it is currently not possible to use AMBER force fields with CMAP terms due to a memory deallocation bug in pysander.