Hi Paolo,
I would like to optimize my QE installation by leveraging Intel compilation and
MKL. I found that when I use the following configuration and compile with the
Intel compiler I start getting errors again when running make run-tests. I
should note that as a baseline, when I run the GCC parallel compiled program on
the test-suite with a single processor I get no errors.
./configure --enable-parallel --prefix=/hpc/data/idunn/qe/7.4.1-intel
--with-scalapack=intel --with-blas=intel --with-lapack=intel
LAPACK_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"
make -j24 all
make install
The errors are:
pw_vdw - beef-spin.in: **FAILED**.
e1
ERROR: absolute error 6.30e-02 greater than 8.00e-04. (Test: -43.532453.
Benchmark: -43.595437.)
ERROR: relative error 1.44e-03 greater than 1.00e-04. (Test: -43.532453.
Benchmark: -43.595437.)
pw_vdw - beef.in: **FAILED**.
e1
ERROR: absolute error 4.39e-02 greater than 8.00e-04. (Test: -16.043669.
Benchmark: -15.999767.)
ERROR: relative error 2.74e-03 greater than 1.00e-04. (Test: -16.043669.
Benchmark: -15.999767.)
p1
ERROR: absolute error 2.38e+01 greater than 2.00e+00. (Test: -29.09.
Benchmark: -52.85.)
eh1
ERROR: absolute error 3.63e-02 greater than 1.00e-02. (Test: 5.6694.
Benchmark: 5.7057.)
pw_vdw - rVV10.in: **FAILED**.
e1
ERROR: absolute error 8.28e-02 greater than 8.00e-04. (Test: -44.159775.
Benchmark: -44.242558.)
ERROR: relative error 1.87e-03 greater than 1.00e-04. (Test: -44.159775.
Benchmark: -44.242558.)
p1
ERROR: absolute error 1.41e+01 greater than 2.00e+00. (Test: -344.08.
Benchmark: -358.22.)
ef1
ERROR: absolute error 1.42e-01 greater than 8.00e-02. (Test: 9.1176.
Benchmark: 8.9754.)
pw_vdw - vdW-DF3-opt1.in: **FAILED**.
e1
ERROR: absolute error 6.23e-03 greater than 8.00e-04. (Test: -45.612504.
Benchmark: -45.618729.)
ERROR: relative error 1.36e-04 greater than 1.00e-04. (Test: -45.612504.
Benchmark: -45.618729.)
eh1
ERROR: absolute error 1.31e-01 greater than 1.00e-02. (Test: 6.6343.
Benchmark: 6.503.)
ERROR: relative error 2.02e-02 greater than 1.00e-02. (Test: 6.6343.
Benchmark: 6.503.)
geom
ERROR: absolute error 2.74e-02 greater than 5.00e-03. (Test: 2.36309.
Benchmark: 2.33567.)
geom
ERROR: absolute error 3.09e-02 greater than 5.00e-03. (Test: 2.629017447.
Benchmark: 2.659883535.)
vol
ERROR: absolute error 2.67e+00 greater than 1.50e-01. (Test: 227.61796.
Benchmark: 230.29032.)
pw_vdw - vdW-DF3-opt2.in: **FAILED**.
e1
ERROR: absolute error 1.43e-02 greater than 8.00e-04. (Test: -45.61151.
Benchmark: -45.625762.)
ERROR: relative error 3.12e-04 greater than 1.00e-04. (Test: -45.61151.
Benchmark: -45.625762.)
p1
ERROR: absolute error 7.25e+00 greater than 2.00e+00. (Test: 9.48.
Benchmark: 16.73.)
eh1
ERROR: absolute error 2.00e-02 greater than 1.00e-02. (Test: 6.2088.
Benchmark: 6.2288.)
pw_vdw - xdm.in: **FAILED**.
e1
ERROR: absolute error 2.54e-02 greater than 8.00e-04. (Test: -70.766254.
Benchmark: -70.791677.)
ERROR: relative error 3.59e-04 greater than 1.00e-04. (Test: -70.766254.
Benchmark: -70.791677.)
p1
ERROR: absolute error 1.77e+01 greater than 2.00e+00. (Test: -2712.68.
Benchmark: -2730.42.)
Best regards,
Ian Dunn (he/him)
ASML Wilton MDEV Analysis Architect
-----Original Message-----
From: Paolo Giannozzi <[email protected]>
Sent: Monday, April 7, 2025 11:51 AM
To: Ian Dunn <[email protected]>
Cc: Quantum ESPRESSO users Forum <[email protected]>
Subject: Re: [QE-users] Test-suite failures with parallel QE
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CAUTION: This message is from an external sender
On 07/04/2025 17:14, Ian Dunn via users wrote:
> Running make run-tests NPROCS=12
12 processors, for tests that are rather small, are quite a lot.
> WARNING: There was an error initializing an OpenFabrics device.
I don't think this is in any way QE-specific
> Note: The following floating-point exceptions are signalling:
> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
this is irrelevant
> _Here are the tests that are failing_:
many of them signal a different number of iterations ("n1"). This may happen
and does not necessarily points to a problem. Some other failures are of
unclear origin. The most puzzling one is pw_vdw/xdm.in, all others affecting
rather exotic cases and not the main functionalities.
The errors in KCW testing mean that the KCW binary wasn't compiled ("make kcw")
or that its compilation failed
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine,
via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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