we are trying to set-up Abinit under Ubuntu 16.04 (2x6-core Xeon, with Intel compilers), and always get severe failures during the tests. (Configure and make seem ok at a first glance).
Can anyone help us to figure out what we are doing wrong?
config.log- configure log
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Below are the parameters used to configure:
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FC=mpiifort
CC=mpiicc
CXX=mpiicpc
enable_gw_dpc="yes"
enable_mpi="yes"
enable_mpi_io="yes"
enable_openmp="yes"
enable_optim="aggressive"
with_fc_vendor="intel"
with_dft_flavor="atompaw+bigdft+libxc+wannier90"
with_fft_flavor="fftw3-mkl"
with_linalg_flavor="mkl"
with-linalg-incs="-I/opt/intel/compilers_and_libraries_2017/linux/mkl/include/intel64/lp64 -I/opt/intel/compilers_and_libraries_2016/linux/mkl/include"
with-linalg-libs="-L/opt/intel/compilers_and_libraries_2017/linux/mkl/lib/intel64 -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lmkl_blacs_openmpi_lp64 -lpthread -lm -ldl"
with-fft-libs="-L/opt/intel/compilers_and_libraries_2017/linux/mkl/interfaces -lfftw3xf -lfftw2xc -lfftw2x_cdft -lfftw2xf -lfftw3xc -lfftw3x_cdft"
with-fft-incs="-I/opt/intel/mkl/include"
# enable-64bit-flags FCFLAGS_EXTRA="-O2 -axAVX,SSE4.2" CFLAGS_EXTRA="-O2 -axAVX,SSE4.2" CXXFLAGS_EXTRA="-O2 -axAVX,SSE4.2"
enable_fc_wrapper = "yes"The output of the test command:
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vitaly@parovoz:~/Abinit/abinit-8.0.8i$ make tests_in
make test_fast test_v1 test_v5 test_bigdft test_etsf_io test_libxc test_wannier90
make[1]: Entering directory '/home/vitaly/Abinit/abinit-8.0.8i'
cp ./src/98_main/abinit ./tests/built-in/Input/abinit && cd ./tests/built-in/Input && ./abinit < testin_fast.files >& testin_fast.stdout && cat testin_fast_tmp_STATUS && rm -f abinit *DDB *EIG *out* *nc *WFK
Status file, reporting on built-in test fast
==> The run finished cleanly.
Moreover, comparison of the total energy, and other (few) relevant quantities with reference values has been successful.
This does not mean that no problem is present, however.
Please run the complete set of ABINIT tests to gain a better confidence in your installation.
cp ./src/98_main/abinit ./tests/built-in/Input/abinit && cd ./tests/built-in/Input && ./abinit < testin_v1.files >& testin_v1.stdout && cat testin_v1_tmp_STATUS && rm -f abinit *DDB *EIG *out* *nc *WFK
Status file, reporting on built-in test v1
==> The run finished cleanly.
Moreover, comparison of the total energy, and other (few) relevant quantities with reference values has been successful.
This does not mean that no problem is present, however.
Please run the complete set of ABINIT tests to gain a better confidence in your installation.
cp ./src/98_main/abinit ./tests/built-in/Input/abinit && cd ./tests/built-in/Input && ./abinit < testin_v5.files >& testin_v5.stdout && cat testin_v5_tmp_STATUS && rm -f abinit *DDB *EIG *out* *nc *WFK
Status file, reporting on built-in test v5
==> The run finished cleanly.
Moreover, comparison of the total energy, and other (few) relevant quantities with reference values has been successful.
This does not mean that no problem is present, however.
Please run the complete set of ABINIT tests to gain a better confidence in your installation.
cp ./src/98_main/abinit ./tests/built-in/Input/abinit && cd ./tests/built-in/Input && ./abinit < testin_bigdft.files >& testin_bigdft.stdout && cat testin_bigdft_tmp_STATUS && rm -f abinit *DDB *EIG *out* *nc *WFK
Status file, reporting on built-in test bigdft
Error for total energy :
expected -0.56231990141000D+00 with maximum deviation 0.3000D-06
computed 0.20160902914790D+02 with effective deviation 0.2072D+02
Error for stress strten(1)
expected -0.22537238382000D-01 with maximum deviation 0.1000D-06
computed -0.11695375134221D+00 with effective deviation 0.9442D-01
Error for stress strten(2)
expected -0.22536232141000D-01 with maximum deviation 0.1000D-06
computed -0.11353580559692D+00 with effective deviation 0.9100D-01
Error for stress strten(3)
expected -0.22529038043000D-01 with maximum deviation 0.1000D-06
computed -0.23077584492658D+00 with effective deviation 0.2082D+00
Error for stress strten(4)
expected 0.39104928264000D-06 with maximum deviation 0.1000D-06
computed -0.59820755493547D-02 with effective deviation 0.5982D-02
Error for stress strten(5)
expected 0.62823846408000D-06 with maximum deviation 0.1000D-06
computed -0.23795935555632D-02 with effective deviation 0.2380D-02
Error for stress strten(6)
expected 0.38414124658992D-09 with maximum deviation 0.1000D-06
computed 0.29660661083105D-01 with effective deviation 0.2966D-01
cp ./src/98_main/abinit ./tests/built-in/Input/abinit && cd ./tests/built-in/Input && ./abinit < testin_etsf_io.files >& testin_etsf_io.stdout && cat testin_etsf_io_tmp_STATUS && rm -f abinit *DDB *EIG *out* *nc *WFK
Makefile:2593: recipe for target 'test_etsf_io' failed
make[1]: *** [test_etsf_io] Error 13
make[1]: Leaving directory '/home/vitaly/Abinit/abinit-8.0.8i'
Makefile:2602: recipe for target 'tests_in' failed
make: *** [tests_in] Error 2