[ase-users] ase.io.read error with mpirun

[Zeeshan Ahmad]

Hi,

I am able to run the following file in serial (gpaw-python file.py) but not
with mpirun:

from ase.io import read, write
from ase.build import bulk

atoms = read('anyfile.cif')

The error on running: mpirun -np 4 gpaw-python file.py is: (I have
reproduced the same error with different cif and traj files.)

Fatal error in PMPI_Bcast: Other MPI error, error stack:
PMPI_Bcast(1600)........: MPI_Bcast(buf=0x5653ca2b0f60, count=17432,
MPI_BYTE, root=0, MPI_COMM_WORLD) failed
MPIR_Bcast_impl(1452)...:
MPIR_Bcast(1476)........:
MPIR_Bcast_intra(1249)..:
MPIR_SMP_Bcast(1088)....:
MPIR_Bcast_binomial(250): message sizes do not match across processes in
the collective routine: Received 8 but expected 17432
Fatal error in PMPI_Bcast: Other MPI error, error stack:
PMPI_Bcast(1600)........: MPI_Bcast(buf=0x555eb9c60020, count=17432,
MPI_BYTE, root=0, MPI_COMM_WORLD) failed
MPIR_Bcast_impl(1452)...:
MPIR_Bcast(1476)........:
MPIR_Bcast_intra(1249)..:
MPIR_SMP_Bcast(1088)....:
MPIR_Bcast_binomial(250): message sizes do not match across processes in
the collective routine: Received 8 but expected 17432
Fatal error in PMPI_Bcast: Other MPI error, error stack:
PMPI_Bcast(1600)........: MPI_Bcast(buf=0x55b0603a7f60, count=17432,
MPI_BYTE, root=0, MPI_COMM_WORLD) failed
MPIR_Bcast_impl(1452)...:
MPIR_Bcast(1476)........:
MPIR_Bcast_intra(1249)..:
MPIR_SMP_Bcast(1088)....:
MPIR_Bcast_binomial(310): Failure during collective

The problem is with the read method. When I replace the file with:

from ase.io import read, write
from ase.build import bulk

atoms = bulk('Li', a=3.4)

I don't get any error.
I installed ase and gpaw using conda: conda install -c conda-forge gpaw

My gpaw and ase versions are: 1.5.2 and 3.18.0 respectively.

Thanks,
-Zeeshan
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