mirror of https://gitlab.com/QEF/q-e.git
245 lines
8.9 KiB
Plaintext
245 lines
8.9 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 10Jul2009 at 17: 9:49
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Parallel version (MPI)
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Number of processors in use: 1
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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Fixed quantization axis for GGA: 0.000000 0.000000 0.000000
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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Too few procs for parallel algorithm
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we need at least 4 procs per pool
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a serial algorithm will be used
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Planes per process (thick) : nr3 = 24 npp = 24 ncplane = 576
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Proc/ planes cols G planes cols G columns G
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Pool (dense grid) (smooth grid) (wavefct grid)
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1 24 301 3383 24 301 3383 91 561
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Generating pointlists ...
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new r_m : 0.1786
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bravais-lattice index = 2
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lattice parameter (a_0) = 10.3500 a.u.
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unit-cell volume = 277.1795 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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convergence threshold = 1.0E-10
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBX PBC (1434)
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Non magnetic calculation with spin-orbit
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celldm(1)= 10.350000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file Si.rel-pbe-rrkj.UPF
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1141 points, 3 beta functions with:
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l(1) = 0
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l(2) = 1
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l(3) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08550 Si( 1.00)
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 2
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
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k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000
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G cutoff = 217.0756 ( 3383 G-vectors) FFT grid: ( 24, 24, 24)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.10 Mb ( 840, 8)
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NL pseudopotentials 0.09 Mb ( 420, 14)
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Each V/rho on FFT grid 0.21 Mb ( 13824)
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Each G-vector array 0.03 Mb ( 3383)
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G-vector shells 0.00 Mb ( 75)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.41 Mb ( 840, 32)
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Each subspace H/S matrix 0.02 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 14, 2, 8)
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Arrays for rho mixing 1.69 Mb ( 13824, 8)
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Initial potential from superposition of free atoms
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starting charge 7.99890, renormalised to 8.00000
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Starting wfc are 16 atomic wfcs
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total cpu time spent up to now is 0.37 secs
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per-process dynamical memory: 13.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 7.42E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.60 secs
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total energy = -15.73845131 Ry
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Harris-Foulkes estimate = -15.75190054 Ry
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estimated scf accuracy < 0.05922188 Ry
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iteration # 2 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.40E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.71 secs
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total energy = -15.74050230 Ry
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Harris-Foulkes estimate = -15.74052094 Ry
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estimated scf accuracy < 0.00285536 Ry
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iteration # 3 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.57E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.83 secs
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total energy = -15.74072162 Ry
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Harris-Foulkes estimate = -15.74072667 Ry
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estimated scf accuracy < 0.00005171 Ry
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iteration # 4 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.46E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 0.99 secs
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total energy = -15.74074837 Ry
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Harris-Foulkes estimate = -15.74074838 Ry
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estimated scf accuracy < 0.00000071 Ry
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iteration # 5 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.87E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 1.13 secs
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total energy = -15.74074860 Ry
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Harris-Foulkes estimate = -15.74074860 Ry
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estimated scf accuracy < 0.00000005 Ry
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iteration # 6 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.67E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 1.29 secs
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total energy = -15.74074862 Ry
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Harris-Foulkes estimate = -15.74074862 Ry
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estimated scf accuracy < 4.3E-09 Ry
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iteration # 7 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.37E-11, avg # of iterations = 2.5
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total cpu time spent up to now is 1.43 secs
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End of self-consistent calculation
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k =-0.2500 0.2500 0.2500 ( 417 PWs) bands (ev):
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-5.0080 -5.0080 2.1223 2.1223 5.2486 5.2486 5.2795 5.2795
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k = 0.2500-0.2500 0.7500 ( 420 PWs) bands (ev):
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-3.1341 -3.1341 -0.3117 -0.3117 2.5528 2.5528 3.8516 3.8516
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! total energy = -15.74074862 Ry
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Harris-Foulkes estimate = -15.74074862 Ry
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estimated scf accuracy < 5.1E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.58222651 Ry
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hartree contribution = 1.13610115 Ry
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xc contribution = -4.80424174 Ry
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ewald contribution = -16.65483455 Ry
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convergence has been achieved in 7 iterations
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Writing output data file Si_pbe.save
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PWSCF : 1.51s CPU time, 3.72s wall time
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init_run : 0.32s CPU
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electrons : 1.06s CPU
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Called by init_run:
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wfcinit : 0.06s CPU
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potinit : 0.02s CPU
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Called by electrons:
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c_bands : 0.71s CPU ( 8 calls, 0.089 s avg)
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sum_band : 0.16s CPU ( 8 calls, 0.019 s avg)
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v_of_rho : 0.14s CPU ( 8 calls, 0.018 s avg)
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mix_rho : 0.03s CPU ( 8 calls, 0.004 s avg)
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Called by c_bands:
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init_us_2 : 0.01s CPU ( 34 calls, 0.000 s avg)
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cegterg : 0.70s CPU ( 16 calls, 0.044 s avg)
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Called by *egterg:
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h_psi : 0.70s CPU ( 50 calls, 0.014 s avg)
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g_psi : 0.02s CPU ( 32 calls, 0.000 s avg)
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cdiaghg : 0.01s CPU ( 46 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.01s CPU ( 50 calls, 0.000 s avg)
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General routines
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calbec : 0.01s CPU ( 50 calls, 0.000 s avg)
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cft3s : 0.78s CPU ( 1905 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 50 calls, 0.000 s avg)
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Parallel routines
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