Dirac14 parallel build

[renu bala]

   Dear Dirac experts,

   I installed the Dirac14.1 version in parallel mode using the following setup script.

   $./setup –fc=mpif90 –cc=mpicc –cxx=mpic++ -D ENABLE_PCMSOLVER=OFF –int64

   $cd build

   $make

   After that I run
   $ make test

   Few tests are failed.

   The following test FAILED:

    7:krci_energy

    8:molecular_mean_field_hamiltonian_schemes

    10:mp2_properties

    11:reladc_sip

    12:reladc_sipeigv

    13:reladc_dip

    15:cc_energy_and_mp2_dipole

    22:efg

    23:fde_static-vemb_dipole

    24:fde_response_autodiff

    26:fscc

    27:fscc_highspin

    30:lucita_large

    31:mcscf_energy

    33:response_nmr_spin-spin

    38:krci_energy_q_corrections

    45:bss_energy

    46:cc_linear

    56:ecp

    59:krci_properties_perm_dipmom

    61:mcscf_properties

    64:mp2_natural_orbitals

    78:lucita_short

    83:krci_properties_omega_tdm

    88:scf_levelshift

    92:lucita_q_corrections

   Also, I am attaching here the files which are generated in the folder
   /home/renu/DIRAC14_Parallel/DIRAC-14.1-Source/build/Testing/Temporary

  

    Thanks and regards,

    Renu

[Radovan Bast]

dear Renu,

this is because you test an MPI binary sequentially ("make test" does not know that

it should test in parallel):

http://diracprogram.org/doc/release-14/installation/testing.html#environment-variables-for-testing

please set DIRAC_MPI_COMMAND

best wishes,

  radovan

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[Radovan Bast]

just adding a clarification/precision (hopefully):

an MPI binary does not need to be tested in parallel but needs

to be launched via mpirun/mpiexec.

a "sequential" MPI run can be achieved by setting:

$ export DIRAC_MPI_COMMAND="mpirun -np 1"