Promblem solved.
QE7.1 automatically applied the optimal parallel operation paramaters. In my
calculation with only carbon, subspace diagonalization used a serial algorithm;
while in the carbon+gold calculation, QE used a parallel algorithm
automatically. I forces QE use a serial algorithm for subspace diagonalization
"mpirun -np 48 pw.x -ndiag 1 -inp ....", the problem was gone.
I am not sure if the problem arises because I did not turn Scalapack on when I
compiled QE.
Regards
--------------------------------------------------------------
Dear all
I compiled QE-7.1 on my Centos7 system with Intel oneAPI 2022; and I used
pseudopotentials from pslibrary1.0.0.
When I ran a SCF calculation with only carbon, the calculation ended normally.
When I ran a SCF calculation with carbon and gold, the calculation ceased with
error. The output file went as:
......skipped contents......
Initial potential from superposition of free atoms
starting charge 527.9947, renormalised to 528.0000
negative rho (up, down): 3.569E-03 0.000E+00
Message from routine qexsd_readschema :
xml data file ./Au.save/data-file-schema.xml not found
Cannot read wfcs: file not found
Starting wfcs are 432 randomized atomic wfcs
And I got error message in the command window as follow:
Abort(201931269) 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=0x7ffce2cfc908) failed
PMPI_Comm_free(85).: Null communicator
Abort(604584453) 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=0x7fffb2de8b88) failed
PMPI_Comm_free(85).: Null communicator
Abort(805911045) on node 20 (rank 20 in comm 0): Fatal error in PMPI_Comm_free:
Invalid communicator, error stack:
PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffc7a797f08) failed
PMPI_Comm_free(85).: Null communicator
Could anyone tell me what was going wrong here?
Thanks
Mr. Yang LIU
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