MPI runs using i-pi driver

[omm...@udel.edu]

Hi Admins,

I am using the i-PI driver to run simulations with our PES, which is implemented in Fortran. I have currently added MPI parallelization to the PES code, but I am not sure how to run i-PI together with an MPI-parallel driver across multiple nodes.

Do you have any example for this kind of setup? Also, do I need to modify driver.f90 and the Makefile to enable the MPI-parallel execution of the driver?

Best 

Ommair 

[Michele Ceriotti]

Not sure if this is coincidental, we merged MPI communication yesterday.  Bear in mind we never used this for anything serious ourselves, so your mileage may vary. You can find an example in the i-pi folder (`examples/clients/communication/mpi/water-dipole`) showing how to run this. It also uses the Fortran driver, that has already been modified to use MPI - even though if you want to compute with batching you may need to modify it for your specific PES. 

Best

Michele