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Open MPI's OFI driver detected multiple equidistant NICs from the current process,
but had insufficient information to ensure MPI processes fairly pick a NIC for use.
This may negatively impact performance. A more modern PMIx server is necessary to
resolve this issue.

Note: This message is displayed only when the OFI component's verbosity level is
-111576912 or higher.
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WARNING: There was an error initializing an OpenFabrics device.

  Local host:   macloud1
  Local device: mlx4_0
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     Program PWSCF v.6.7GPU starts on 29Jun2022 at 11:19:34 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on      24 processor cores
     Number of MPI processes:                24
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     K-points division:     npool     =      24
     Reading input from nscf.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Atomic positions and unit cell read from directory:
     ./pwscf.save/
     Atomic positions from file used, from input discarded

     file B.pbe-n-kjpaw_psl.0.1.upf: wavefunction(s)  2P renormalized
     file Mg.pbe-n-kjpaw_psl.0.3.0.upf: wavefunction(s)  3S renormalized
     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
     [opt_tetra]  Optimized tetrahedron method is used.

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    109                15395     5449    1011

     Using Slab Decomposition



     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=           15
     kinetic-energy cutoff     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= SLA  PW   PBX  PBC
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350 -0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000 -0.000000  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../pseudo/B.pbe-n-kjpaw_psl.0.1.upf
     MD5 check sum: b4345a612e0782cca08559f453f3313f
     Pseudo is Projector augmented-wave + core cor, Zval =  3.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869
     Shape of augmentation charge: BESSEL
     Using radial grid of 1059 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Mg read from file:
     ../../../pseudo/Mg.pbe-n-kjpaw_psl.0.3.0.upf
     MD5 check sum: 9eaefceb6cf3903db1b93e4e5c6adf9a
     Pseudo is Projector augmented-wave + core cor, Zval =  2.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869
     Shape of augmentation charge: PSQ
     Using radial grid of 1129 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 1.00)

     24 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Mg  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           B   tau(   2) = (  -0.0000000   0.5773503   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   210 (tetrahedron method)

     Number of k-points >= 100: set verbosity='high' to print them.

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.20 MB

     Estimated total dynamical RAM >     172.82 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./pwscf.save/charge-density

     Starting wfcs are   12 randomized atomic wfcs +    3 random wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap
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     ethr =  1.25E-08,  avg # of iterations = 38.2
[macloud1:941218] 23 more processes have sent help message help-common-ofi.txt / package_rank failed
[macloud1:941218] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[macloud1:941218] 23 more processes have sent help message help-mpi-btl-openib.txt / error in device init

     total cpu time spent up to now is        7.1 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.6811 ev
     (compare with:     7.6604 eV, computed in scf)

     Writing output data file ./pwscf.save/

     init_run     :      0.63s CPU      0.65s WALL (       1 calls)
     electrons    :      5.69s CPU      5.72s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.05s CPU      0.06s WALL (       1 calls)
     hinit0       :      0.56s CPU      0.56s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.87s CPU      2.90s WALL (       1 calls)
     v_of_rho     :      0.03s CPU      0.03s WALL (       1 calls)
     newd         :      0.00s CPU      0.00s WALL (       1 calls)
     PAW_pot      :      0.01s CPU      0.02s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (       9 calls)
     cegterg      :      1.77s CPU      1.79s WALL (      22 calls)

     Called by *egterg:
     cdiaghg      :      0.10s CPU      0.10s WALL (     315 calls)
     h_psi        :      1.44s CPU      1.46s WALL (     337 calls)
     s_psi        :      0.03s CPU      0.03s WALL (     337 calls)
     g_psi        :      0.04s CPU      0.04s WALL (     306 calls)

     Called by h_psi:
     h_psi:calbec :      0.04s CPU      0.04s WALL (     337 calls)
     vloc_psi     :      1.37s CPU      1.39s WALL (     337 calls)
     add_vuspsi   :      0.03s CPU      0.03s WALL (     337 calls)

     General routines
     calbec       :      0.03s CPU      0.04s WALL (     337 calls)
     fft          :      0.01s CPU      0.01s WALL (      13 calls)
     ffts         :      0.00s CPU      0.00s WALL (       1 calls)
     fftw         :      1.15s CPU      1.17s WALL (    6374 calls)
     interpolate  :      0.00s CPU      0.00s WALL (       1 calls)
     davcio       :      0.00s CPU      0.00s WALL (      18 calls)

     Parallel routines

     PWSCF        :      7.06s CPU      8.07s WALL


   This run was terminated on:  11:19:42  29Jun2022            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
