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Larger relative errors for some of the tests when compiling with LLVM based intel oneapi compilers. #513

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hongyi-zhao opened this issue Aug 3, 2024 · 4 comments
Open

Larger relative errors for some of the tests when compiling with LLVM based intel oneapi compilers. #513

hongyi-zhao opened this issue Aug 3, 2024 · 4 comments

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@hongyi-zhao
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hongyi-zhao commented Aug 3, 2024 •
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On Ubuntu 22.04.4 LTS, I tried to compile the wannier90 v3.1.0 release with intel oneapi 2023.2.0 and I noticed that there are most parallel benchmark tests failed, as shown below:

werner@x13dai-t:~/wannier90-3.1.0$ make test-parallel 
(cd ./src/obj && make -f ../Makefile.2 serialobjs)
make[1]: Entering directory '/home/werner/wannier90-3.1.0/src/obj'
make[1]: Nothing to be done for 'serialobjs'.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/src/obj'
(cd ./src/obj && make -f ../Makefile.2 w90chk2chk)
make[1]: Entering directory '/home/werner/wannier90-3.1.0/src/obj'
make[1]: Nothing to be done for 'w90chk2chk'.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/src/obj'
(cd ./src/obj && make -f ../Makefile.2 wannier)
make[1]: Entering directory '/home/werner/wannier90-3.1.0/src/obj'
make[1]: Nothing to be done for 'wannier'.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/src/obj'
(cd ./src/objp && make -f ../Makefile.2 post)
make[1]: Entering directory '/home/werner/wannier90-3.1.0/src/objp'
make[1]: Nothing to be done for 'post'.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/src/objp'
(cd ./test-suite && ./run_tests --category=default --numprocs=4 )
Abort(1615247) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:
MPIR_Init_thread(176)........: 
MPID_Init(1548)..............: 
MPIDI_OFI_mpi_init_hook(1632): 
create_vni_context(2208).....: OFI endpoint open failed (ofi_init.c:2208:create_vni_context:Invalid argument)
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1615247
:
system msg for write_line failure : Bad file descriptor
Abort(1615247) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:
MPIR_Init_thread(176)........: 
MPID_Init(1548)..............: 
MPIDI_OFI_mpi_init_hook(1632): 
create_vni_context(2208).....: OFI endpoint open failed (ofi_init.c:2208:create_vni_context:Invalid argument)
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1615247
:
system msg for write_line failure : Bad file descriptor
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
libc.so.6          000014CA3CC42520  Unknown               Unknown  Unknown
libmpi.so.12.0.0   000014CA3D412BE1  MPIR_Err_return_c     Unknown  Unknown
libmpi.so.12.0.0   000014CA3D5B8ED0  MPI_Init              Unknown  Unknown
libmpifort.so.12.  000014CA3ECE348B  PMPI_INIT             Unknown  Unknown
w90chk2chk.x       000000000054E22C  Unknown               Unknown  Unknown
w90chk2chk.x       0000000000405467  Unknown               Unknown  Unknown
w90chk2chk.x       000000000040540D  Unknown               Unknown  Unknown
libc.so.6          000014CA3CC29D90  Unknown               Unknown  Unknown
libc.so.6          000014CA3CC29E40  __libc_start_main     Unknown  Unknown
w90chk2chk.x       0000000000405325  Unknown               Unknown  Unknown
make[1]: *** [Makefile:6: silicon.chk] Error 174
[...]
*** WARNING!! make failed... continuing anyway, but your tests might fail
Using executable: /home/werner/wannier90-3.1.0/test-suite/tests/../../postw90.x.
Using executable: /home/werner/wannier90-3.1.0/test-suite/tests/../../wannier90.x.
Test id: 03082024.
Benchmark: default.

tests/testpostw90_boltzwann - silicon.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_example04_dos - copper.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_example04_pdos - copper.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_ahc - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_ahc_adaptandfermi - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_kpathcurv - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_kpathmorbcurv - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_kslicecurv - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_kslicemorb - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_kubo_Axy - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_kubo_Szz - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_kubo_jdos - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_morb - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_morbandahc - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_fe_spin - Fe.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_gaas_sc_xyz - gaas.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_gaas_shc - GaAs.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_pt_kpathbandsshc - Pt.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_pt_kpathshc - Pt.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_pt_ksliceshc - Pt.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_pt_shc - Pt.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_si_geninterp - silicon.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_si_geninterp_wsdistance - silicon.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_te_gyrotropic - Te.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_te_gyrotropic_C - Te.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_te_gyrotropic_D0 - Te.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_te_gyrotropic_Dw - Te.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_te_gyrotropic_K - Te.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_te_gyrotropic_NOA - Te.win: **FAILED**.
Error running job.  Return code: 1

tests/testpostw90_te_gyrotropic_dos - Te.win: **FAILED**.
Error running job.  Return code: 1

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: **FAILED**.
Error running job.  Return code: 1

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.

All done. ERROR: only 26 out of 62 tests passed.
Failed tests in:
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_boltzwann/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_example04_dos/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_example04_pdos/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_ahc/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kpathcurv/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kpathmorbcurv/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kslicecurv/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kslicemorb/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kubo_Axy/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kubo_Szz/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kubo_jdos/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_morb/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_morbandahc/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_fe_spin/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_gaas_sc_xyz/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_gaas_shc/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_pt_kpathbandsshc/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_pt_kpathshc/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_pt_ksliceshc/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_pt_shc/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_si_geninterp/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_si_geninterp_wsdistance/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_te_gyrotropic/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_te_gyrotropic_C/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_te_gyrotropic_D0/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_te_gyrotropic_Dw/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_te_gyrotropic_K/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_te_gyrotropic_NOA/
	/home/werner/wannier90-3.1.0/test-suite/tests/testpostw90_te_gyrotropic_dos/
	/home/werner/wannier90-3.1.0/test-suite/tests/testw90_benzene_gamma_val/
	/home/werner/wannier90-3.1.0/test-suite/tests/testw90_benzene_gamma_val_hexcell/
	/home/werner/wannier90-3.1.0/test-suite/tests/testw90_benzene_gamma_valcond/
	/home/werner/wannier90-3.1.0/test-suite/tests/testw90_example02_restart
	/home/werner/wannier90-3.1.0/test-suite/tests/testw90_example07/
	/home/werner/wannier90-3.1.0/test-suite/tests/testw90_na_chain_gamma/
make: *** [Makefile:189: test-parallel] Error 1

Any hints/comments on this issue will be helpful.

See #512 for the related discussion.

Regards,
Zhao
@jryates
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jryates commented Aug 4, 2024

I haven't tried to reproduce this (and the other issue you raised). There seem to be a lot of buggy versions of the intel compilers. I have heard good reports about Intel oneAPI 2024.0.2 (ifort 2021.11.0). So you may wish to switch your compiler.

To summarise, I think this is likely to be a compiler issue - and not the fault of the code. I will leave this issue open for a while, in case there are further reports.

@hongyi-zhao
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hongyi-zhao commented Aug 4, 2024 •
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Thank you for pointing this out.

  1. I cannot find the download URLs for Intel oneAPI 2024.0.2, so I cannot test this version.
  2. I've tested the following versions of Intel oneAPI installed on my machine which are downloaded from Intel official site and this site:
werner@x13dai-t:~/wannier90-3.1.0$ module spider oneapi |& grep '^[ ]*oneapi/'
        oneapi/2022.3.0
        oneapi/2023.0.0
        oneapi/2023.1.0
        oneapi/2023.2.0
        oneapi/2024.0.1
        oneapi/2024.1.0
        oneapi/2024.2.0
  1. In the above versions, only Intel oneAPI 2024.2.0 passed the test except for two larger relative errors:
werner@x13dai-t:~/wannier90-3.1.0$ module load oneapi/2024.2.0
werner@x13dai-t:~/wannier90-3.1.0$ module list 

Currently Loaded Modules:
  1) lmod   2) oneapi/2024.2.0

werner@x13dai-t:~/wannier90-3.1.0$ ln -s config/make.inc.ifort make.inc
werner@x13dai-t:~/wannier90-3.1.0$ LIBDIR=$MKLROOT/lib/intel64 make F90=ifx MPIF90=mpiifx all -j
werner@x13dai-t:~/wannier90-3.1.0$ LIBDIR=$MKLROOT/lib/intel64 make F90=ifx MPIF90=mpiifx all test-parallel 
(cd ./src/obj && make -f ../Makefile.2 serialobjs)
make[1]: Entering directory '/home/werner/wannier90-3.1.0/src/obj'
make[1]: Nothing to be done for 'serialobjs'.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/src/obj'
(cd ./src/obj && make -f ../Makefile.2 wannier)
make[1]: Entering directory '/home/werner/wannier90-3.1.0/src/obj'
make[1]: Nothing to be done for 'wannier'.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/src/obj'
(cd ./src/obj && make -f ../Makefile.2 libs)
make[1]: Entering directory '/home/werner/wannier90-3.1.0/src/obj'
make[1]: Nothing to be done for 'libs'.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/src/obj'
(cd ./src/objp && make -f ../Makefile.2 post)
make[1]: Entering directory '/home/werner/wannier90-3.1.0/src/objp'
make[1]: Nothing to be done for 'post'.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/src/objp'
(cd ./src/obj && make -f ../Makefile.2 w90chk2chk)
make[1]: Entering directory '/home/werner/wannier90-3.1.0/src/obj'
make[1]: Nothing to be done for 'w90chk2chk'.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/src/obj'
(cd ./utility/w90pov && make )
make[1]: Entering directory '/home/werner/wannier90-3.1.0/utility/w90pov'
make[1]: 'w90pov' is up to date.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/utility/w90pov'
(cd ./utility/w90vdw && make )
make[1]: Entering directory '/home/werner/wannier90-3.1.0/utility/w90vdw'
make[1]: 'w90vdw.x' is up to date.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/utility/w90vdw'
(cd ./src/obj && make -f ../Makefile.2 w90spn2spn)
make[1]: Entering directory '/home/werner/wannier90-3.1.0/src/obj'
make[1]: Nothing to be done for 'w90spn2spn'.
make[1]: Leaving directory '/home/werner/wannier90-3.1.0/src/obj'
(cd ./test-suite && ./run_tests --category=default --numprocs=4 )
Using executable: /home/werner/wannier90-3.1.0/test-suite/tests/../../postw90.x.
Using executable: /home/werner/wannier90-3.1.0/test-suite/tests/../../wannier90.x.
Test id: 04082024.
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: **FAILED**.
bandcurvz
    ERROR: relative error 1.22e+02 greater than 1.00e+02. (Test: 5.8531949e-20.  Benchmark: 4.7482879e-22.)

tests/testpostw90_fe_kpathmorbcurv - Fe.win: Passed.

tests/testpostw90_fe_kpathmorbcurv_ws - Fe.win: Passed.

tests/testpostw90_fe_kslicecurv - Fe.win: **FAILED**.
bandcurvz
    ERROR: relative error 1.22e+02 greater than 1.00e+02. (Test: 5.8531949e-20.  Benchmark: 4.7482879e-22.)
bandcurvz
    ERROR: relative error 1.15e+02 greater than 1.00e+02. (Test: 5.7252683e-20.  Benchmark: 4.914996e-22.)

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_higher - 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: Passed.

tests/testw90_benzene_gamma_val_hexcell - benzene.win: Passed.

tests/testw90_benzene_gamma_valcond - benzene.win: Passed.

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_bands_plot - 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: Passed.

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_graphene_pdwf - graphene.win: Passed.

tests/testw90_knbo3_higher - knbo3.win: Passed.

tests/testw90_lavo3_dissphere - LaVO3.win: Passed.

tests/testw90_na_chain_gamma - Na_chain.win: Passed.

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_nnkpt6 - wannier.win (arg(s): -pp): Passed.

tests/testw90_nnkpt7 - wannier.win (arg(s): -pp): 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 76 out of 78 tests passed.
Failed tests in:
	/home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/testpostw90_fe_kpathcurv/
	/home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/testpostw90_fe_kslicecurv/
make: *** [Makefile:203: test-parallel] Error 1

For the v3.1.0 release, the relative errors are even larger:

make[1]: Leaving directory '/home/werner/Public/repo/github.com/wannier-developers/wannier90.git/src/objp'
(cd ./test-suite && ./run_tests --category=default --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: 06082024.
Benchmark: default.

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_kpathcurv - Fe.win: **FAILED**.
bandcurvz
    ERROR: relative error 1.46e+02 greater than 1.00e+02. (Test: 6.9857961e-20.  Benchmark: 4.7482879e-22.)

tests/testpostw90_fe_kpathmorbcurv - Fe.win: Passed.

tests/testpostw90_fe_kslicecurv - Fe.win: **FAILED**.
bandcurvz
    ERROR: relative error 1.46e+02 greater than 1.00e+02. (Test: 6.9857961e-20.  Benchmark: 4.7482879e-22.)
bandcurvz
    ERROR: relative error 1.29e+02 greater than 1.00e+02. (Test: 1.8299959e-19.  Benchmark: -1.428806e-21.)
bandcurvz
    ERROR: relative error 1.45e+02 greater than 1.00e+02. (Test: 7.1524548e-20.  Benchmark: 4.914996e-22.)

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_sc_xyz - 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_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: Passed.

tests/testw90_benzene_gamma_val_hexcell - benzene.win: Passed.

tests/testw90_benzene_gamma_valcond - benzene.win: Passed.

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: Passed.

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: Passed.

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.

All done. ERROR: only 60 out of 62 tests passed.
Failed tests in:
	/home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/testpostw90_fe_kpathcurv/
	/home/werner/Public/repo/github.com/wannier-developers/wannier90.git/test-suite/tests/testpostw90_fe_kslicecurv/
make: *** [Makefile:189: test-parallel] Error 1

Regards,
Zhao

@hongyi-zhao hongyi-zhao mentioned this issue Aug 4, 2024
Closed
@hongyi-zhao hongyi-zhao reopened this Aug 6, 2024
@hongyi-zhao hongyi-zhao changed the title Most of the v3.1.0 parallel benchmark tests failed. Larger relative errors for some of the tests when compiling with LLVM based intel oneapi compilers. Aug 6, 2024
@jaemolihm
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jaemolihm commented Aug 6, 2024 •
edited
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In the failing output, the results are actually all zeros. So I think the code is working fine. The fix would be to update the testing routine to not check relative errors if the value is very small (e.g. <1e-16).

bandcurvz
    ERROR: relative error 1.22e+02 greater than 1.00e+02. (Test: **5.8531949e-20**.  Benchmark: **4.7482879e-22**.)

@hongyi-zhao
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hongyi-zhao commented Aug 7, 2024 •
edited
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What about changing the following code snippet:

wannier90/test-suite/testcode/lib/testcode2/validation.py

Lines 196 to 199 in dd450c6

if benchmark_val == 0 and diff == 0:
err = 0
elif benchmark_val == 0:
err = float("Inf")

into the following:

        if abs(benchmark_val) < 1e-16 and abs(test_val) < 1e-16:
            err = 0
        elif abs(benchmark_val) < 1e-16:
            err = float("Inf")

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