Bezene SAPO epislon

[KEHINDE AKINTOLA]

Hello all,

I am new to BGW and trying to compile BGW4 with intelone-api23 on Bridges2. I have success with the compilation but the testing on Benzene is taking too much time than neccessary ( not sure what time is needed).

The code freezes and hung at this step

Using input file : ./Benzene-SAPO/epsilon.inp

Starting test run ...
Executing: cd /jet/home/usrname/ocean/SCRATCH/tmp/BGW.BHpPTF;  /opt/packages/oneapi/v2023.2.0/mpi/2021.10.0/bin/mpiexec -n 8   /ocean/projects/usrname/SCRATCH/BerkeleyGW-4.0/testsuite/../bin/epsilon.real.x  > eps.out

this is my hardware requests

export TEMPDIRPATH=/jet/home/usr/ocean/SCRATCH/tmp
export OMP_NUM_THREADS=4

export MPIEXEC="`which mpiexec`"
export BGW_TEST_MPI_NPROCS=8

Thank you

[Mauro Del Ben]

Dear Kehinde,

Have you tried running with a single MPI rank? 

export BGW_TEST_MPI_NPROCS=1

Best

-M

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[KEHINDE AKINTOLA]

Hi Mauro,

Thank you for the response.

I did with a single MPI rank and worked fine except that some test failed. I have the result below.

Passed:  20 / 31
    Skipped: 0 / 31
    Failed:  11 / 31

    testfile                                          # failed testcases
    --------------------------------------------------------------------
    GaAs-EPM/GaAs.test                                1
    GaAs-EPM/GaAs_spinor.test                         1
    Si-EPM/Si.test                                    1
    Si-EPM/Si_cplx.test                               1
    Si-EPM/Si_cplx_spin.test                          1
    Si2-SAPO/Si2-SAPO.test                            1
    parabands/Al-NW-spin/Al-NW.test                   1
    parabands/Al-NW-spinor/Al-NW.test                 1
    parabands/Si-force-spin/Si-force-spin.test        1
    parabands/Zn2O2/Zn2O2_pb.test                     1
    parabands/benzothiazole/benzothiazole_pb.test     1


Total run-time of the testsuite: 00:13:10

was that a memory issue or I was using more resources than necessary?

Thanks

Kehinde.

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Akintola, Kehinde Theophilus
Graduate Teaching Assistant
Department of Physics and Astronomy
West Virginia University
Office: Room G03 White Hall
Email: kta0...@mix.wvu.edu