[QE-users] QE terminated with error when running with parallel diagonalization (Yang Liu)

[lysea]

Dear QE community

I am running a geometry relax job with QE-6.6, compiled with Intel Parallel Studio 2020 on CentOS7.

When I run the calculation with  "mpirun -np 56 -in inputfile > outputfile", the calculation runs and ends normally.

If I setup parallel diagonalization, e.g. "mpirun -np 56 -ndiag 36 -in inputfile > output file", I get error message like:

Intel(R) Parallel Studio XE 2020 Update 1 for Linux*
Copyright (C) 2009-2020 Intel Corporation. All rights reserved.
Abort(134821893) on node 2 (rank 2 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffd27046258) failed
PMPI_Comm_free(85).: Null communicator
Abort(604583941) on node 4 (rank 4 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7fff909720d8) failed
PMPI_Comm_free(85).: Null communicator
Abort(671692805) on node 6 (rank 6 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffc8e9117d8) failed
PMPI_Comm_free(85).: Null communicator
Abort(671692805) on node 8 (rank 8 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7fff91e571d8) failed
PMPI_Comm_free(85).: Null communicator
Abort(671692805) on node 16 (rank 16 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffc4a314a58) failed
PMPI_Comm_free(85).: Null communicator
Abort(134821893) on node 14 (rank 14 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffe425d4a58) failed
PMPI_Comm_free(85).: Null communicator
Abort(470366213) on node 18 (rank 18 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffcac384858) failed
PMPI_Comm_free(85).: Null communicator
Abort(403257349) on node 26 (rank 26 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffec65dae58) failed
PMPI_Comm_free(85).: Null communicator
Abort(537475077) on node 28 (rank 28 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffd46a58c58) failed
PMPI_Comm_free(85).: Null communicator
Abort(269039621) on node 38 (rank 38 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffd1e81e358) failed
PMPI_Comm_free(85).: Null communicator

Input and output files are attached. Would you please help me to solve this problem?

Thanks and regards

Yang Liu



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