[QE-users] Test-suite failures with parallel QE

[Ian Dunn]

Hi all,

I'm having a few isolated failed tests in the test-suite as well as a general OpenFabrics initialization error and want to check why these are happening and if it's "OK". I'm able to get all tests that don't skip to pass with serial compilation using gfortran 13.1.0. I only get failures when I switch to parallel compilation using openmpi/4.1.6. Can anyone help steer me in a direction for how to get a robust parallel compilation? Thanks in advance!

Some details on my configuration:
GCC/Gfortran 13.1.0
QE 7.4.1
Openmpi 4.1.6
Running make run-tests NPROCS=12
Red Hat Enterprise Linux 8
Using QE internal BLAS & LAPACK

Many of the tests are having errors like the following, even if they pass:

--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   pn5657
  Local device: mlx5_0
--------------------------------------------------------------------------
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
[pn5657:3197139] 11 more processes have sent help message help-mpi-btl-openib.txt / error in device init
[pn5657:3197139] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages

Here are the tests that are failing:


  1.  pw_plugins - plugin-pw2casino_1.in (arg(s): 1): **FAILED**.

Different sets of data extracted from benchmark and test.

    Data only in benchmark: p1.



%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Error in routine pw2casino (1):

     pool/band/image parallelization not (yet) implemented

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



     stopping ...



  1.  pw_vdw - xdm.in: **FAILED**.

ef1

    ERROR: absolute error 5.62e-01 greater than 8.00e-02. (Test: 10.7872.  Benchmark: 10.2253.)

    ERROR: relative error 5.50e-02 greater than 2.00e-02. (Test: 10.7872.  Benchmark: 10.2253.)



  1.  cp_al_edft - Al.uspp.in: **FAILED**.

t1

    ERROR: absolute error 1.75e-02 greater than 6.00e-03. (Test: 159.46581.  Benchmark: 159.44833.)


  1.  ph_1d - ch4.scf.in (arg(s): 1): **FAILED**.

n1

    ERROR: absolute error 6.00e+00 greater than 5.00e+00. (Test: 32.0.  Benchmark: 26.0.)



  1.  /hpc/data/idunn/qe/7.4.1/test-suite/..//test-suite/run-hp.sh 2 Fe.scf.in test.out.070425-2.inp=Fe.scf.in.args=2 test.err.070425-2.inp=Fe.scf.in.args=2

Running PW ...

mpirun -np 12 /hpc/data/idunn/qe/7.4.1/test-suite/..//bin/pw.x < Fe.scf.in > test.out.070425-2.inp=Fe.scf.in.args=2 2> test.err.070425-2.inp=Fe.scf.in.args=2

hp_metal_paw_magn - Fe.scf.in (arg(s): 2): **FAILED**.

n1

    ERROR: absolute error 6.00e+00 greater than 5.00e+00. (Test: 31.0.  Benchmark: 25.0.)



  1.  /hpc/data/idunn/qe/7.4.1/test-suite/..//test-suite/run-hp.sh 4 bn.hp.in test.out.070425-2.inp=bn.hp.in.args=4 test.err.070425-2.inp=bn.hp.in.args=4

Running HP ...

mpirun -np 12 /hpc/data/idunn/qe/7.4.1/test-suite/..//bin/hp.x < bn.hp.in > test.out.070425-2.inp=bn.hp.in.args=4 2> test.err.070425-2.inp=bn.hp.in.args=4

hp_soc_UV_paw_magn - bn.hp.in (arg(s): 4): **FAILED**.

v2

    ERROR: absolute error 1.37e-02 greater than 1.50e-03. (Test: -0.1254.  Benchmark: -0.1117.)

    ERROR: relative error 1.23e-01 greater than 1.80e-04. (Test: -0.1254.  Benchmark: -0.1117.)

v1

    ERROR: absolute error 1.72e+00 greater than 1.50e-03. (Test: 6.4294.  Benchmark: 4.7069.)

    ERROR: relative error 3.66e-01 greater than 1.20e-04. (Test: 6.4294.  Benchmark: 4.7069.)

u

    ERROR: absolute error 1.72e+00 greater than 1.50e-03. (Test: 6.4294.  Benchmark: 4.7069.)

    ERROR: relative error 3.66e-01 greater than 1.20e-04. (Test: 6.4294.  Benchmark: 4.7069.)



  1.  It seems all the KCW tests that need the kcw executable are failing with error messages like:



mpirun was unable to launch the specified application as it could not access

or execute an executable:



Executable: /hpc/data/sm-euv_rs/idunn/qe/7.4.1/test-suite/..//bin/kcw.x

Node: pn5657



while attempting to start process rank 0.



I'm not sure why kcw.x isn't in the bin folder.





Best regards,
Ian Dunn (he/him)
ASML Wilton MDEV Analysis Architect

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