MPI error with k-point parallelization
Not sure if you already know this, but:
With mpirun -np 4 octopus`` and 2x2x2 KPointsGrid I get an error once the SCF finishes. The error disappears when I switch
ParKPoints` off. I am on the develop branch.
Here is the error:
[jormungandr:18972] *** An error occurred in MPI_Type_free
[jormungandr:18972] *** reported by process [3359309825,3]
[jormungandr:18972] *** on communicator MPI_COMM_WORLD
[jormungandr:18972] *** MPI_ERR_TYPE: invalid datatype
[jormungandr:18972] *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
[jormungandr:18972] *** and potentially your MPI job)
[jormungandr:18964] 3 more processes have sent help message help-mpi-errors.txt / mpi_errors_are_fatal
[jormungandr:18964] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Example input is:
%LatticeVectors
4.327472828166566 | 0.0 | 0.0
-2.163736414083283 | 3.747701403379137 | 0.0
0.0 | 0.0 | 6.781149921737009
%
PeriodicDimensions = 3
Output = forces
OutputFormat = xcrysden
RestartWrite = False
PseudopotentialSet = sg15
ExperimentalFeatures = True
Spacing = 0.2 * angstrom
%KPointsGrid
2 | 2 | 2
%
FromScratch = True
%Coordinates
'Be' | -1.0818682070416414 | -1.8738507016895685 | -3.3905749608685043
'Be' | -1.0818682070416414 | 0.6246169005631896 | 0.0
%
(runs in a few seconds)