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Installing Octopus 8.2 on Ubuntu 18.04.1 LTS with MPI

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Archanut (talkcontribs)

I am trying to install Octopus 8.2 on Ubuntu 18.04.1 LTS with MPI

I installed

* Required: gfortran, gcc, make, automake, m4, libtool, libgsl0-dev, libblas-dev, liblapack-dev, libfftw3-dev

* Optional: mpi-default-dev,, libsparskit-dev, libnetcdf-dev

libgd2-xpm-dev and libtrilinos-dev wer not found

I installed Libxc to /home/kyle/OctoMPI/libxc-4.1.0

./configure --prefix=`pwd` CC=/usr/bin/mpicc FC=/usr/bin/mpif90 FCCPP="/lib/cpp -ansi -freestanding" FCFLAGS="-O3 -ffree-line-length-none" CFLAGS=-O3

make install

make check

I installed Octopus 8.2 to /home/kyle/OctoMPI using

./configure --prefix=`pwd` CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx FC=/usr/bin/mpif90 FCCPP="/lib/cpp -ansi -freestanding" FCFLAGS="-O3 -ffree-line-length-none" CFLAGS=-O3 --with-libxc-prefix=/home/kyle/OctoMPI/libxc-4.1.0 --enable-mpi

make install

make check gives the following errors, please help

Execution                              : [  FAIL  ]

Status: 2 failures

    Passed:  106 / 164

    Skipped: 19 / 164

    Failed:  39 / 164

    testfile                                                    # failed testcases

    ------------------------------------------------------------------------------

    finite_systems_1d/02-neon_mpi.test                          4

    finite_systems_1d/01-hydrogen.test                          1

    finite_systems_3d/05-output.test                            2

    finite_systems_3d/06-restart.test                           5

    finite_systems_3d/12-forces.test                            1

    finite_systems_3d/08-spin_orbit_coupling_full.test          1

    finite_systems_3d/29-pcm_chlorine_anion.test                1

    finite_systems_3d/21-lobpcg.test                            1

    functionals/01-xc_1d.test                                   1

    finite_systems_3d/23-go-na2.test                            1

    linear_response/03-vdw_sternheimer.test                     1

    linear_response/02-h2o_pol_lr.test                          3

    optimal_control/02-sym_doublewell.test                      1

    linear_response/05-polarizability.test                      2

    optimal_control/01-asym_doublewell.test                     2

    optimal_control/05-adw.test                                 3

    optimal_control/04-box.test                                 7

    optimal_control/06-zbr98.test                               1

    optimal_control/09-density+current.test                     1

    functionals/10-vdw_d3_dna.test                              1

    optimal_control/10-current.test                             1

    periodic_systems/01-free_electrons.test                     1

    optimal_control/03-localtarget.test                         1

    periodic_systems/02-cosine_potential.test                   1

    periodic_systems/05-lithium.test                            10

    linear_response/01-casida.test                              28

    periodic_systems/04-silicon.test                            1

    periodic_systems/14-silicon_doubleshift.test                1

    functionals/03-xc.test                                      68

    pseudopotentials/02-cu2_hgh.test                            2

    pseudopotentials/10-helium_upf.test                         2

    pseudopotentials/11-isotopes.test                           1

    real_time/06-caetrs.test                                    2

    real_time/05-time_propagation.test                          4

    real_time/08-laser.test                                     3

    real_time/15-crank_nicolson.test                            1

    real_time/14-absorption-spinors.test                        25

    real_time/13-absorption-spin.test                           25

    real_time/19-td_move_ions.test                              2

Total run-time of the testsuite: 00:04:20

Makefile:818: recipe for target 'check-base' failed

make[3]: *** [check-base] Error 39

make[3]: Leaving directory '/home/kyle/OctoMPI/testsuite'

Makefile:811: recipe for target 'check-wrapper' failed

make[2]: *** [check-wrapper] Error 2

make[2]: Leaving directory '/home/kyle/OctoMPI/testsuite'

Makefile:799: recipe for target 'check' failed

make[1]: *** [check] Error 2

make[1]: Leaving directory '/home/kyle/OctoMPI/testsuite'

Makefile:498: recipe for target 'check-recursive' failed

make: *** [check-recursive] Error 1

Malyacko (talkcontribs)

Welcome to the support desk for the MediaWiki software. Please explain how your question / problem is related to the MediaWiki software. (I have no idea what Octopus is.) Thanks!

Archanut (talkcontribs)