Recipe to compile abinit 7.6.3 on UBUNTU 13.04 (64bits)

option, parallelism,...

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Please have a look at ~abinit/doc/config/build-config.ac in the source package for detailed and up-to-date information about the configuration of Abinit 8 builds.
For a video explanation on how to build Abinit 7.x for Linux, please go to: http://www.youtube.com/watch?v=DppLQ-KQA68.
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Recipe to compile abinit 7.6.3 on UBUNTU 13.04 (64bits)

Post by admin » Tue Apr 15, 2014 11:07 pm

Recipe for a x86-64 / ubuntu 13.04 (64bits) / abinit 7.6.3 :

from a fresh install :

1) installation of theses packages :

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sudo apt-get -y install gcc g++ gfortran
sudo apt-get -y install patch

sudo apt-get -y install libetsf-io-dev
sudo apt-get -y install libnetcdf-dev

sudo apt-get -y install libfftw3-dev

sudo apt-get -y install libatlas-base-dev  libatlas3gf-base
sudo apt-get -y install liblapack3gf liblapack-dev
sudo apt-get -y install libblas3gf libblas-dev

sudo apt-get -y install openmpi-bin openmpi-common libopenmpi-dev


2) download of abinit sources ( http://www.abinit.org )

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cd /tmp
wget http://ftp.abinit.org/abinit-7.6.3.tar.gz
tar xzf abinit-7.6.3.tar.gz
cd abinit-7.6.3


3) create a "ubuntu.ac" file :

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prefix="/usr/local"
enable_mpi="yes"
enable_mpi_io="yes"
with_mpi_prefix="/usr"
with_trio_flavor="netcdf+etsf_io"
with_netcdf_incs="-I/usr/include"
with_netcdf_libs="-L/usr/lib -lnetcdf -lnetcdff"
with_etsf_io_incs="-I/usr/include"
with_etsf_io_libs="-L/usr/lib -letsf_io_low_level -letsf_io_utils -letsf_io"
with_fft_flavor="fftw3"
with_fft_incs="-I/usr/include/"
with_fft_libs="-L/usr/lib/x86-64-linux-gnu/ -lfftw3 -lfftw3f"
with_linalg_flavor="atlas"
with_linalg_libs="-L/usr/lib64 -llapack -lf77blas -lcblas -latlas"
with_dft_flavor="atompaw+libxc"
#with_dft_flavor="atompaw+bigdft+libxc+wannier90"
enable_gw_dpc="yes"
enable_maintainer_checks="no"
enable_test_timeout="yes"
enable_gui_build="no"


4) make abinit

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 ./configure --with-config-file="./ubuntu.ac"
make mj4


5) make sequential tests ( 4 cores )

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cd tests
./runtests.py -j 4 fast
Regenerating database...
Saving database to file /root/WorkSpace/abinit-7.6.3/tests/test_suite.cpkl
Running ntests = 26, MPI_nprocs = 1, py_nthreads = 4...
[fast][t01] succeeded
...
[fast][t29] succeeded
Test suite completed in 16.05 s (average time for test = 4.00 s, stdev = 3.92 s)
failed: 0, succeeded: 10, passed: 1, skipped: 0, disabled: 0
[fast][t27-t28-t29] has run_etime 13.20 s
Suite   failed  passed  succeeded  skipped  disabled  run_etime  tot_etime
fast         0       1         10        0         0      44.02      46.05


6) make parallel tests

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./runtests.py paral -n 2 -j 2
Test_suite directory already exists! Old files will be removed
Running ntests = 93, MPI_nprocs = 2, py_nthreads =2…

[paral][t53_MPI1]: Skipped
[paral][t02_MPI2] succeeded
[paral][t51_MPI4]: Skipped
[paral][t53_MPI10]: Skipped
[paral][t54_MPI1]: Skipped
[paral][t01_MPI2] succeeded

[paral][t55_MPI1]: Skipped
[paral][t51_MPI2] succeeded
[paral][t03_MPI2] succeeded
[paral][t55_MPI4]: Skipped

[paral][t92_MPI10]: Skipped
[paral][t53_MPI2] passed: absolute error 3e-07 < 2e-06, relative error 3.345e-08 < 2e-07
[paral][t07_MPI2] succeeded
[paral][t75_MPI2] passed: absolute error 4.477e-10 < 0.0011, relative error 4.961e-09 < 1.1
[paral][t73_MPI2] passed: absolute error 1.944e-07 < 0.004, relative error 1.705e-07 < 0.095
[paral][t76_MPI2] succeeded

Suite   failed  passed  succeeded  skipped  disabled  run_etime  tot_etime
paral        0       5         15       65         0     815.67     829.03


7) install abinit

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make install


abinit & binaries are in "/usr/local/bin" folder ( you can change the destination folder with 'prefix=' option)

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