[ase-users] disabling parallelism in ASE MD

[Noam Bernstein]

Is there a general way of enabling/disabling parallelism in ASE, specifically in MD-related routines?  I'm running several MD trajectories side-by side, each in a single MPI task (using mpi4py). I've already run into an issue for ase.md.velocitydistribution._maxwellboltzmanndisitribution, which insists on calling communicator.broadcast() without any way of disabling it.  MDLogger is also behaving badly, outputting just on the master and trying to do clever but unnecessary things for global numbers of atoms, for example.

Patching _maxwellboltzmanndisitribution() is easy enough (restrict the broadcast to "if communicator is not None", or something like that), but I'm wondering if I'm missing some way of telling ASE to treat an MD dynamics run as a completely serial task.

								thanks,


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