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electronic-structure / SIRIUS

Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
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Fix datatype for mpi bool #895

Closed Luthaf closed 11 months ago

Luthaf commented 11 months ago

Without this change we are getting this error

aborting job:
Fatal error in PMPI_Allreduce: Invalid MPI_Op, error stack:
PMPI_Allreduce(497)......: MPI_Allreduce(sbuf=MPI_IN_PLACE, rbuf=0x7ffc8aa9a593, count=1, datatype=dtype=0x4c000133, op=MPI_LAND, comm=comm=0x840000
05) failed
MPIR_LAND_check_dtype(92): MPI_Op MPI_LAND operation not defined for this datatype 
srun: error: nid005000: tasks 0-7: Exited with exit code 255
srun: launch/slurm: _step_signal: Terminating StepId=4605641.0

When running on LUMI.