--------------------------------------------------------------------------
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
-59684688 or higher.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   macloud2
  Local device: mlx4_0
--------------------------------------------------------------------------

     Program PWSCF v.6.7GPU starts on 29Jun2022 at 11:38:42 

     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 scf.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
     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         559     283     91                 8801     3119     609

     Using Slab Decomposition



     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =         3.00
     number of Kohn-Sham states=            6
     kinetic-energy cutoff     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     scf convergence threshold =      1.0E-10
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
     MD5 check sum: 6479f6627750700cef6db36d98bbe09a
     Pseudo is Ultrasoft + core correction, Zval =  3.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869
     Using radial grid of 1135 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
        Al             3.00    26.98154     Al( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=    29 (tetrahedron method)
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0039062
        k(    2) = (   0.0883883   0.0883883  -0.0883883), wk =   0.0312500
        k(    3) = (   0.1767767   0.1767767  -0.1767767), wk =   0.0312500
        k(    4) = (   0.2651650   0.2651650  -0.2651650), wk =   0.0312500
        k(    5) = (  -0.3535534  -0.3535534   0.3535534), wk =   0.0156250
        k(    6) = (   0.1767767   0.0000000   0.0000000), wk =   0.0234375
        k(    7) = (   0.2651650   0.0883883  -0.0883883), wk =   0.0937500
        k(    8) = (   0.3535534   0.1767767  -0.1767767), wk =   0.0937500
        k(    9) = (  -0.2651650  -0.4419417   0.4419417), wk =   0.0937500
        k(   10) = (  -0.1767767  -0.3535534   0.3535534), wk =   0.0937500
        k(   11) = (  -0.0883883  -0.2651650   0.2651650), wk =   0.0937500
        k(   12) = (   0.0000000  -0.1767767   0.1767767), wk =   0.0468750
        k(   13) = (   0.3535534   0.0000000   0.0000000), wk =   0.0234375
        k(   14) = (   0.4419417   0.0883883  -0.0883883), wk =   0.0937500
        k(   15) = (  -0.1767767  -0.5303301   0.5303301), wk =   0.0937500
        k(   16) = (  -0.0883883  -0.4419417   0.4419417), wk =   0.0937500
        k(   17) = (   0.0000000  -0.3535534   0.3535534), wk =   0.0468750
        k(   18) = (   0.5303301   0.0000000   0.0000000), wk =   0.0234375
        k(   19) = (  -0.0883883  -0.6187184   0.6187184), wk =   0.0937500
        k(   20) = (   0.0000000  -0.5303301   0.5303301), wk =   0.0468750
        k(   21) = (  -0.7071068   0.0000000   0.0000000), wk =   0.0117188
        k(   22) = (   0.3535534   0.1767767  -0.0000000), wk =   0.0937500
        k(   23) = (  -0.2651650  -0.4419417   0.6187184), wk =   0.1875000
        k(   24) = (  -0.1767767  -0.3535534   0.5303301), wk =   0.0937500
        k(   25) = (  -0.1767767  -0.5303301   0.7071068), wk =   0.0937500
        k(   26) = (  -0.0883883  -0.4419417   0.6187184), wk =   0.1875000
        k(   27) = (   0.0000000  -0.3535534   0.5303301), wk =   0.0937500
        k(   28) = (  -0.7071068   0.1767767   0.0000000), wk =   0.0468750
        k(   29) = (  -0.7071068   0.3535534   0.0000000), wk =   0.0234375

     Dense  grid:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       6.38 MB

     Estimated total dynamical RAM >     103.75 MB

     Check: negative core charge=   -0.000003

     Initial potential from superposition of free atoms

     starting charge    2.99771, renormalised to    3.00000
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     Starting wfcs are    4 randomized atomic wfcs +    2 random wfcs
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Fortran runtime warning: An array temporary was created

     total cpu time spent up to now is        0.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    35.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
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     ethr =  1.00E-02,  avg # of iterations =  6.1

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.05E-04,  avg # of iterations =  3.7

     total cpu time spent up to now is        1.1 secs

     total energy              =      -5.47089542 Ry
     estimated scf accuracy    <       0.00584268 Ry

     iteration #  2     ecut=    35.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.95E-04,  avg # of iterations =  1.3

     total cpu time spent up to now is        1.3 secs

     total energy              =      -5.47023547 Ry
     estimated scf accuracy    <       0.00275789 Ry

     iteration #  3     ecut=    35.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-05,  avg # of iterations =  1.5

     total cpu time spent up to now is        1.5 secs

     total energy              =      -5.47028542 Ry
     estimated scf accuracy    <       0.00000358 Ry

     iteration #  4     ecut=    35.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.19E-07,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.8 secs

     total energy              =      -5.47029095 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  5     ecut=    35.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.34E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     total energy              =      -5.47029095 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    35.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.22E-10,  avg # of iterations =  1.6

     total cpu time spent up to now is        2.3 secs

     total energy              =      -5.47029095 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     iteration #  7     ecut=    35.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.87E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.5 secs

     total energy              =      -5.47029095 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     iteration #  8     ecut=    35.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.49E-12,  avg # of iterations =  3.7

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   387 PWs)   bands (ev):

    -3.2081  20.6413  20.6413  22.1460  22.1461  22.1461

          k = 0.0884 0.0884-0.0884 (   375 PWs)   bands (ev):

    -2.7819  16.3254  19.6971  19.6971  22.7515  23.6911

          k = 0.1768 0.1768-0.1768 (   380 PWs)   bands (ev):

    -1.5108  11.4312  18.9294  18.9294  22.3910  22.7905

          k = 0.2652 0.2652-0.2652 (   389 PWs)   bands (ev):

     0.5831   7.1075  18.8382  18.8382  20.7922  20.7922

          k =-0.3536-0.3536 0.3536 (   392 PWs)   bands (ev):

     3.3518   3.5903  19.4411  19.4411  19.4753  19.4753

          k = 0.1768 0.0000 0.0000 (   371 PWs)   bands (ev):

    -2.6401  17.9314  17.9314  18.1633  20.9955  22.6670

          k = 0.2652 0.0884-0.0884 (   378 PWs)   bands (ev):

    -1.6515  13.2997  16.8625  18.3795  19.6334  22.1828

          k = 0.3536 0.1768-0.1768 (   390 PWs)   bands (ev):

     0.1664   8.8147  16.5132  17.2324  18.2328  24.2822

          k =-0.2652-0.4419 0.4419 (   387 PWs)   bands (ev):

     2.7793   4.9662  15.6034  16.8877  18.6691  22.7595

          k =-0.1768-0.3536 0.3536 (   385 PWs)   bands (ev):

     1.8242   6.1660  14.7197  17.9877  19.8573  21.9105

          k =-0.0884-0.2652 0.2652 (   384 PWs)   bands (ev):

    -0.5300  10.2220  14.6216  19.7964  21.7515  21.7516

          k = 0.0000-0.1768 0.1768 (   381 PWs)   bands (ev):

    -2.0744  14.4468  15.7115  21.7453  22.0897  23.3985

          k = 0.3536 0.0000 0.0000 (   375 PWs)   bands (ev):

    -0.9497  15.4744  15.5307  15.5307  16.2682  19.0535

          k = 0.4419 0.0884-0.0884 (   389 PWs)   bands (ev):

     0.5814  11.2115  13.5857  14.9301  16.4009  20.4599

          k =-0.1768-0.5303 0.5303 (   390 PWs)   bands (ev):

     2.9104   7.2183  11.6525  15.0575  16.7499  24.1412

          k =-0.0884-0.4419 0.4419 (   390 PWs)   bands (ev):

     3.8630   5.9918  10.5261  15.9134  17.7466  25.6952

          k = 0.0000-0.3536 0.3536 (   379 PWs)   bands (ev):

     1.2736   9.2156  10.7512  17.4985  19.4713  25.0193

          k = 0.5303 0.0000 0.0000 (   387 PWs)   bands (ev):

     1.8171  10.5758  13.8053  14.0821  14.0821  17.6165

          k =-0.0884-0.6187 0.6187 (   385 PWs)   bands (ev):

     3.8281   8.3524  10.1991  13.9635  15.3285  19.5186

          k = 0.0000-0.5303 0.5303 (   391 PWs)   bands (ev):

     6.0766   6.6035   7.5941  14.5729  16.2206  23.7245

          k =-0.7071 0.0000 0.0000 (   388 PWs)   bands (ev):

     5.0334   6.3772  13.2443  13.5997  13.5997  17.1034

          k = 0.3536 0.1768-0.0000 (   387 PWs)   bands (ev):

    -0.3906  11.8368  13.2654  16.7987  20.1621  21.9662

          k =-0.2652-0.4419 0.6187 (   388 PWs)   bands (ev):

     1.6855   8.1122  12.5780  14.6550  20.7995  22.9000

          k =-0.1768-0.3536 0.5303 (   384 PWs)   bands (ev):

     4.4040   4.6860  12.9614  13.4691  21.3313  21.7614

          k =-0.1768-0.5303 0.7071 (   391 PWs)   bands (ev):

     2.3650  10.2647  10.9781  11.9146  18.6621  20.7118

          k =-0.0884-0.4419 0.6187 (   390 PWs)   bands (ev):

     4.8989   7.0423   9.4437  11.6284  19.8615  24.0267

          k = 0.0000-0.3536 0.5303 (   391 PWs)   bands (ev):

     3.9948   7.6447   9.1426  12.7354  21.0860  24.3345

          k =-0.7071 0.1768 0.0000 (   384 PWs)   bands (ev):

     5.5548   6.9194   9.7402  11.2863  18.1509  20.2552

          k =-0.7071 0.3536 0.0000 (   396 PWs)   bands (ev):

     7.1216   7.1216   8.1346   9.1227  23.8585  23.8585

     the Fermi energy is     7.9299 ev

!    total energy              =      -5.47029095 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =       2.97287047 Ry
     hartree contribution      =       0.00622089 Ry
     xc contribution           =      -3.03377362 Ry
     ewald contribution        =      -5.41560869 Ry

     convergence has been achieved in   8 iterations

     Writing output data file ./pwscf.save/

     init_run     :      0.46s CPU      0.46s WALL (       1 calls)
     electrons    :      2.10s CPU      2.17s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.16s CPU      0.17s WALL (       1 calls)
     hinit0       :      0.27s CPU      0.27s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.17s CPU      0.17s WALL (       9 calls)
     sum_band     :      1.71s CPU      1.72s WALL (       9 calls)
     v_of_rho     :      0.19s CPU      0.21s WALL (       9 calls)
     newd         :      0.02s CPU      0.02s WALL (       9 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      38 calls)
     cegterg      :      0.12s CPU      0.13s WALL (      18 calls)

     Called by *egterg:
     cdiaghg      :      0.00s CPU      0.00s WALL (      65 calls)
     h_psi        :      0.12s CPU      0.12s WALL (      69 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      69 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      49 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.00s WALL (      69 calls)
     vloc_psi     :      0.11s CPU      0.12s WALL (      69 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      69 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      87 calls)
     fft          :      0.07s CPU      0.07s WALL (     116 calls)
     ffts         :      0.00s CPU      0.00s WALL (      18 calls)
     fftw         :      0.11s CPU      0.11s WALL (     716 calls)
     interpolate  :      0.01s CPU      0.01s WALL (       9 calls)

     Parallel routines

     PWSCF        :      2.66s CPU      2.97s WALL


   This run was terminated on:  11:38:45  29Jun2022            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
[macloud2:995983] 23 more processes have sent help message help-common-ofi.txt / package_rank failed
[macloud2:995983] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[macloud2:995983] 23 more processes have sent help message help-mpi-btl-openib.txt / error in device init
