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wannier-developers / wannier90

Official repository of the Wannier90 code
http://www.wannier.org
GNU General Public License v2.0
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Some of the parallel benchmark tests of the `develop` branch failed. #512

Closed hongyi-zhao closed 4 months ago

hongyi-zhao commented 4 months ago

On Ubuntu 22.04.4 LTS, I tried to compile the wannier90 develop branch with intel oneapi 2023.2.0 and I noticed that there are 5 parallel benchmark tests failed, as shown below:

make[1]: Leaving directory '/home/werner/Public/repo/github.com/wannier-developers/wannier90.git/src/obj'
(cd ./test-suite && ./run_tests --category=par --numprocs=4 )
Using executable: /home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/../../wannier90.x.
Using executable: /home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/../../postw90.x.
Test id: 03082024.
Benchmark: default.

tests/partestw90_mpierr - wannier.win: Passed.

tests/testpostw90_boltzwann - silicon.win: Passed.

tests/testpostw90_example04_dos - copper.win: Passed.

tests/testpostw90_example04_pdos - copper.win: Passed.

tests/testpostw90_fe_ahc - Fe.win: Passed.

tests/testpostw90_fe_ahc_adaptandfermi - Fe.win: Passed.

tests/testpostw90_fe_dos_spin - Fe.win: Passed.

tests/testpostw90_fe_kpathcurv - Fe.win: Passed.

tests/testpostw90_fe_kpathmorbcurv - Fe.win: Passed.

tests/testpostw90_fe_kpathmorbcurv_ws - Fe.win: Passed.

tests/testpostw90_fe_kslicecurv - Fe.win: Passed.

tests/testpostw90_fe_kslicemorb - Fe.win: Passed.

tests/testpostw90_fe_kubo_Axy - Fe.win: Passed.

tests/testpostw90_fe_kubo_Szz - Fe.win: Passed.

tests/testpostw90_fe_kubo_jdos - Fe.win: Passed.

tests/testpostw90_fe_morb - Fe.win: Passed.

tests/testpostw90_fe_morbandahc - Fe.win: Passed.

tests/testpostw90_fe_spin - Fe.win: Passed.

tests/testpostw90_gaas_kdotp - gaas.win: Passed.

tests/testpostw90_gaas_sc_eta_corr - gaas.win: Passed.

tests/testpostw90_gaas_sc_xyz - gaas.win: Passed.

tests/testpostw90_gaas_sc_xyz_scphase2 - gaas.win: Passed.

tests/testpostw90_gaas_sc_xyz_scphase2_ws - gaas.win: Passed.

tests/testpostw90_gaas_sc_xyz_ws - gaas.win: Passed.

tests/testpostw90_gaas_shc - GaAs.win: Passed.

tests/testpostw90_pt_kpathbandsshc - Pt.win: Passed.

tests/testpostw90_pt_kpathshc - Pt.win: Passed.

tests/testpostw90_pt_ksliceshc - Pt.win: Passed.

tests/testpostw90_pt_shc - Pt.win: Passed.

tests/testpostw90_pt_shc_ryoo - Pt.win: Passed.

tests/testpostw90_si_geninterp - silicon.win: Passed.

tests/testpostw90_si_geninterp_wsdistance - silicon.win: Passed.

tests/testpostw90_te_gyrotropic - Te.win: Passed.

tests/testpostw90_te_gyrotropic_C - Te.win: Passed.

tests/testpostw90_te_gyrotropic_D0 - Te.win: Passed.

tests/testpostw90_te_gyrotropic_Dw - Te.win: Passed.

tests/testpostw90_te_gyrotropic_K - Te.win: Passed.

tests/testpostw90_te_gyrotropic_NOA - Te.win: Passed.

tests/testpostw90_te_gyrotropic_dos - Te.win: Passed.

tests/testw90_basic1 - wannier.win: Passed.

tests/testw90_basic2 - wannier.win: Passed.

tests/testw90_benzene_gamma_val - benzene.win: **FAILED**.
Error running job.  Return code: 174

tests/testw90_benzene_gamma_val_hexcell - benzene.win: **FAILED**.
Error running job.  Return code: 174

tests/testw90_benzene_gamma_valcond - benzene.win: **FAILED**.
Error running job.  Return code: 174

tests/testw90_bvec - lead.win: Passed.

tests/testw90_cube_format - gaas.win: Passed.

tests/testw90_disentanglement_sawfs - H3S.win: Passed.

tests/testw90_example01 - gaas.win: Passed.

tests/testw90_example02 - lead.win: Passed.

tests/testw90_example02_restart - lead.win: Passed.

tests/testw90_example03 - silicon.win: Passed.

tests/testw90_example03_labelinfo - silicon.win: Passed.

tests/testw90_example03_optmem - silicon.win: Passed.

tests/testw90_example04 - copper.win: Passed.

tests/testw90_example05 - diamond.win: Passed.

tests/testw90_example07 - silane.win: **FAILED**.
Error running job.  Return code: 174

tests/testw90_example11_1 - silicon.win: Passed.

tests/testw90_example11_2 - silicon.win: Passed.

tests/testw90_example21_As_sp - GaAs.win: Passed.

tests/testw90_example26 - gaas.win: Passed.

tests/testw90_gaas_disentanglement_issue192 - gaas.win: Passed.

tests/testw90_lavo3_dissphere - LaVO3.win: Passed.

tests/testw90_na_chain_gamma - Na_chain.win: **FAILED**.
Error running job.  Return code: 174

tests/testw90_nnkpt1 - wannier.win (arg(s): -pp): Passed.

tests/testw90_nnkpt2 - wannier.win (arg(s): -pp): Passed.

tests/testw90_nnkpt3 - wannier.win (arg(s): -pp): Passed.

tests/testw90_nnkpt4 - wannier.win (arg(s): -pp): Passed.

tests/testw90_nnkpt5 - wannier.win: Passed.

tests/testw90_precond_1 - gaas1.win: Passed.

tests/testw90_precond_2 - gaas2.win: Passed.

tests/testw90_write_u_matrices - gaas.win: Passed.

tests/testw90_write_u_matrices_disent - wannier.win: Passed.

All done. ERROR: only 67 out of 72 tests passed.
Failed tests in:
    /home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/testw90_benzene_gamma_val/
    /home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/testw90_benzene_gamma_val_hexcell/
    /home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/testw90_benzene_gamma_valcond/
    /home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/testw90_example07/
    /home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/testw90_na_chain_gamma/
make: *** [Makefile:206: test-parallel] Error 1

But all the serial version benchmark tests passed smoothly.

Any hints/comments on this issue will be helpful.

Regards, Zhao

hongyi-zhao commented 4 months ago

As tested here, Intel oneAPI 2024.2.0 doesn't have this problem.