[Octopus-users] problem with octopus 3.1.0 tests in an itanium architecture

[Miguel Pan Fidalgo]

hi everybody, 
I am Miguel Pan, Applications technician at CESGA (The Supercomputing Center of Galicia). A center for high-performance computing. 
I had installed Octopus 3.0.1 (serial and mpi version) properly using intel compilers and the module tool to load dynamically the libraries that I needed in FinisTerrae (Itanium) [http://www.cesga.es/content/view/917/115/lang,en/ ]. This was the script for the serial version (for example): 

$ cat script_de_configuration.sh
#!/bin/bash
module load gsl/1.12 icc/11.0.074 ifort/11.0.074 fftw/3.1.2 mkl/10.1.0 impi/3.2.0.011 netcdf/4.0 SPARSKIT/2
export CC="icc"
export CFLAGS="-O3 -ip -ftz"
export LDFLAGS="-lguide -lpthread -lm"
export F77="ifort"
export FFLAGS="-O3 -ip -ftz"
export FC="ifort"
export FCFLAGS="-O3 -ip -ftz"
# without MPI
./configure --prefix=/opt/cesga/octopus-3.0.1 --disable-python --disable-gdlib --with-blas="-L/opt/cesga/intel/intel11.0/Compiler/11.0/069/mkl/lib/64 -lmkl -lguide -lpthread" --with-lapack="-L/opt/cesga/intel/intel11.0/Compiler/11.0/069/mkl/lib/64 -lmkl_lapack -lguide -lpthread" --with-fft=fftw3 --with-netcdf=netcdf --with-sparskit="-L/opt/cesga/SPARSKIT-2/lib -lskit"

then I checked the installation and everything was correct: 
    Passed:  25 / 25
    Skipped: 0 / 25
Everything seems to be OK
Total run-time of the testsuite: 00:07:55

Now, I have to install octopus 3.1.0. I follow the same steps but with this version I have between (8-10) failed tests.
I have tried to go down the optimization flags (and update the compiler) but several segmentation faults always appear when I run the tests. 
For example, with this script (very aggressive approach): 

$ cat script_de_configuracion.sh
#!/bin/bash
module load gsl/1.12 icc/11.0.083 ifort/11.0.083 fftw/3.2 mkl/10.1.2 impi/3.2.1.009 netcdf/4.0 sparskit/2
export CC="icc"
export CFLAGS="-O3 -ip -ftz"
export LDFLAGS="-lguide -lpthread -lm"
export F77="ifort"
export FFLAGS="-O3 -ip -ftz"
export FC="ifort"
export FCFLAGS="-03 -ip -ftz"
# without MPI
./configure --prefix=/sfs/home/cesga/mpan/octopus-3.1.0 --disable-gdlib --with-blas="-L/opt/cesga/intel/intel11.0/Compiler/11.0/083/mkl/10.1.2.024/lib/64 -lmkl -lguide -lpthread" --with-lapack="-L/opt/cesga/intel/intel11.0/Compiler/11.0/083/mkl/10.1.2.024/lib/64 -lmkl_lapack -lguide -lpthread" --with-fft=fftw3 --with-netcdf=netcdf --with-sparskit="-L/opt/cesga/SPARSKIT-2/lib -lskit" > script_de_configuracion.sh.log

I have this errors: 

    Passed:  24 / 34
    Skipped: 1 / 34
    Failed:  9 / 34
    testfile                                          # failed testcases
    --------------------------------------------------------------------
    finite_systems_2d/02-fock-darwin.test             10
    finite_systems_3d/07-spin_orbit_coupling.test     34
    finite_systems_3d/09-spinors.test                 8
    finite_systems_3d/20-eigensolver.test             4
    periodic_systems/01-free_electrons.test           11
    periodic_systems/02-cosine_potential.test         12
    periodic_systems/03-sodium_chain.test             24
    periodic_systems/04-silicon.test                  28
    periodic_systems/05-lithium.test                  28
Total run-time of the testsuite: 00:07:35

A segmentation fault example: 

Using workdir    : /tmp/octopus.WuOrPC
Using executable : /sfs/home/cesga/mpan/octopus-3.1.0/src/testsuite/../src/main/octopus
Using test file  : ./finite_systems_2d/02-fock-darwin.test
Using input file : ./finite_systems_2d/02-fock-darwin.01-ground_state.inp
Starting test run ...
Executing: cd /tmp/octopus.WuOrPC; /sfs/home/cesga/mpan/octopus-3.1.0/src/testsuite/../src/main/octopus > out
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
libmkl_i2p.so      20000000048DC010  Unknown               Unknown  Unknown
libmkl_i2p.so      20000000048998D0  Unknown               Unknown  Unknown
libmkl_lapack.so   20000000002B36E0  Unknown               Unknown  Unknown
libmkl_i2p.so      2000000004899BF0  Unknown               Unknown  Unknown
libmkl_lapack.so   20000000002B50E0  Unknown               Unknown  Unknown
libmkl_intel_lp64  20000000018F76C0  Unknown               Unknown  Unknown
octopus            400000000054FC00  Unknown               Unknown  Unknown
octopus            400000000054EF80  Unknown               Unknown  Unknown
octopus            4000000000549780  Unknown               Unknown  Unknown
octopus            4000000000295FC0  Unknown               Unknown  Unknown
octopus            400000000004E010  Unknown               Unknown  Unknown
octopus            400000000004F700  Unknown               Unknown  Unknown
octopus            400000000000A410  Unknown               Unknown  Unknown
libc.so.6.1        2000000003EF3C20  Unknown               Unknown  Unknown
octopus            400000000000A240  Unknown               Unknown  Unknown
Finished test run.


Any idea to fix them???

-- 
Atentamente, 

Miguel Pan Fidalgo (Applications Technician) 
mail: mpan at cesga.es 
Avda. de Vigo s/n 15705, Santiago de Compostela
Telf.: +34 981 569810 Fax: 981 594616
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