install abinit using intel fortran and C compiler

Assalamu’alaikum warahmatullahi wabarakatuh..

Kali ini kita akan  membahas tentang bagaimana kompilasi abinit menggunakan intel fortran dan intel c compiler. Abinit adalah salah satu program yang bersifat free untuk perhitungan menggunakan plane wave.

Beberapa hal yang perlu dipersiapkan antara lain :

1. pastikan ada program MPI, misalnya OpenMPI. Pengalaman kemarin menunjukkan kalau ingin mengkompilasi abinit dengan intel fortran dan intel c compiler, OpenMPI harus dikompilasi dengan kedua program tersebut dan pastikan library OpenMPI yang sudah terinstall masuk ke LIBRARY_PATH

2. koneksi internet untuk mendownload beberapa program tambahan. program tambahan ini akan diletakkan di /home/$USER/.abinit/tarballs/ kalau sudah ada, koneksi internet tidak diperlukan.

langkah kompilasinya sama dengan program lain, ./configure make all dan make install.

berikut opsi ./configure yang saya gunakan ./configure FC=mpif90 CC=mpicc –with-trio-flavor=”netcdf+etsf_io+fox” –with-dft-flavor=”atompaw+bigdft+libxc+wannier90″ –with-linalg-flavor=”mkl” –with-linalg-libs=”-L/opt/intel/composer_xe_2013.3.163/mkl/lib/intel64 -Wl,–start-group  -lmkl_intel_lp64 -lmkl_sequential -lmkl_core ” –with-linalg-incs=”-I/opt/intel/composerxe/mkl/lib/intel64/” –enable-mpi –with-fft-flavor=”fftw3″ –with-fft-incs=”-I/home/neax/lib/include” –with-fft-libs=”-L/home/neax/lib/lib64 -lfftw3″

setelah kompilasi selesai, bisa ditest apakah ada yang error atau tidak (dalam waktu2 ini saya belum sempat ngecek errornya)

Use the script  runtests.py  for a flexible use of the test suite.
To get help, issue                   ./runtests.py –help | more

To run the new test suite inside a tmp directory (e.g. ~abinit/tmp/tests) :
../../tests/runtests.py
this will create a directory tmp/tests/Test_suite
Useful option when using manually the test suite : “-t0”
(which disable the timeout routine)

Keywords to use with the make command for test directory (automated sets of tests) :

check_local    Standard set of tests, used on the test farm slaves
tests_abirules Launch the abirules tests
(Warning : for some of the tests, the file make.log
must be present in the top directory. This means one has
to compile with the command   make > make.log 2>&1 )
tests_buildsys Launch the buildsys tests
tests_in       Launch several small tests (3 mandatory ones, for basic
capabilities of ABINIT, and 4 optional, to test
bigdft, etsf_io, libxc, wannier90, if they are installed)

One should check whether the following keywords still work :
benchabinit
tests_bench    Test accuracy+cpu for benchmarks (with a report)
tests_speed    Test cpu for benchmarks (quick, with a report)

To add a new test, see
http://www.abinit.org/developers/dev-environment/buildbot/howto-add-a-new-test-in-the-test-suite

oke cukup sekian dan semoga bermanfa’at!

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