
 BerkeleyGW trunk revision 7042
 BSE/Kernel code, Complex version, run on 28-Jun-2016 at 21:48:50 -0700

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--------------------------------------------------------------------------------
 Please cite the following papers when using results from BerkeleyGW:

 Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L.
 Cohen, and Steven G. Louie, "BerkeleyGW: A Massively Parallel Computer Package
 for the Calculation of the Quasiparticle and Optical Properties of Materials
 and Nanostructures," Comput. Phys. Commun. 183, 1269 (2012)

 Mark S. Hybertsen and Steven G. Louie, "Electron correlation in semiconductors
 and insulators: Band gaps and quasiparticle energies," Phys. Rev. B 34, 5390
 (1986)

 Michael Rohlfing and Steven G. Louie, "Electron-hole excitations and optical
 spectra from first principles," Phys. Rev. B 62, 4927 (2000)
--------------------------------------------------------------------------------

 Running MPI version (parallel)
 Running with 24 MPI task(s)
 Using OpenMP. Number of threads per MPI task: 2

 Compilation flags:
 - Compiler: INTEL
 - Para. flags: MPI, OMP
 - Math  flags: USESCALAPACK, UNPACKED, USEFFTW3, HDF5
 - Debug flags: 

 Calculating the kernel only for (v,c)->(v',c') transitions.
 
 Running with verbosity level 1 (default).

 Running with Semiconductor Screening

 We are communicating via MPI

 We are using a truncated Coulomb interaction: Cell Box

 Highest occupied band (coarse grid) = 5
 Valence max    (coarse grid) = -8.555236 eV
 Conduction min (coarse grid) = -1.640096 eV
 Middle energy  (coarse grid) = -5.097666 eV
 Fermi  energy  (coarse grid) = -5.097666 eV

 No symmetries used in the coarse grid sampling

 Parallelizing over (k,c)^2
 We will not reuse wavefunction FFTs.
 Using pools:  nproc = 24  npool = 4  nown = 8  npown = 6                       
                                                  

 WARNING: Using pools:  nproc = 24  npool = 4  nown = 8  npown = 6 =    1024
        is not a multiple of the number of PEs =    24
        Optimal load-balancing cannot be achieved.
 Memory available: 2557.6 MB per PE
 Memory required for execution: 109.4 MB per PE
 Extra memory required for vcoul: 5.6 MB per PE
        1200  elements per PE
          19  wavefunctions stored per PE
       18037  G-vectors per wavefunction

 Crystal wavefunctions read from file WFN_co:
 - Number of k-points in WFN_co: 1
 - Number of k-points in the full BZ of WFN_co: 1

 Calculation parameters:
 - This is a Bethe-Salpeter-equation calculation.
 - Cutoff of the bare Coulomb interaction (Ry): 60.00
 - Cutoff of the screened Coulomb interaction (Ry): 10.00
 - Number of G-vectors up to the bare int. cutoff: 18037
 - Number of G-vectors up to the screened int. cutoff: 1237
 - Number of valence bands: 5
 - Number of conduction bands: 32
 - Number of spins: 1
 
 Epsilon matrix for q->0 read from eps0mat.h5:
 - Number of q-points: 1
 - Dielectric cutoff (Ry): 10.00


 Calculating Coulomb potential.
 Note: for G=0: setting q0 =  0.000000  0.000000  0.000000
 
 Started calculation of matrix elements with 48 block(s) at 21:48:52.
 [ 21:48:52 |   0% ] block  1 / 48.
 [ 21:48:54 |   4% ] block  3 / 48, remaining: 28 s.
 [ 21:48:55 |   8% ] block  5 / 48, remaining: 27 s.
 [ 21:48:58 |  19% ] block 10 / 48, remaining: 23 s.
 [ 21:49:01 |  29% ] block 15 / 48, remaining: 20 s.
 [ 21:49:04 |  40% ] block 20 / 48, remaining: 17 s.
 [ 21:49:06 |  48% ] block 24 / 48, remaining: 15 s.
 [ 21:49:09 |  58% ] block 29 / 48, remaining: 12 s.
 [ 21:49:12 |  69% ] block 34 / 48, remaining: 9 s.
 [ 21:49:15 |  79% ] block 39 / 48, remaining: 6 s.
 [ 21:49:18 |  90% ] block 44 / 48, remaining: 3 s.
 [ 21:49:21 |  98% ] block 48 / 48, remaining: 1 s.
 Finished calculation of matrix elements at 21:49:21.
 Elapsed time: 30 s.
 
 Expected size of the BSE matrices:
   bsemat.h5: 1.723 MB
 
 
 Frobenius norm of the matrices per spin:
 - Head :  1.264911064067E+0001
 - Wing :  0.000000000000E+0000
 - Body :  1.691674886591E+0002
 - X    :  6.721800104468E+0001
 
 
                             CPU (s)        WALL (s)          #
 
 INPUT:          (min.)        0.330           0.199          1
                 (PE 0)        0.370           0.373
                 (max.)        0.370           0.373
 EPSCOPY:        (min.)        0.130           0.198          1
                 (PE 0)        0.130           0.198
                 (max.)        0.500           0.372
 GENWF:          (min.)        0.270           0.144         48
                 (PE 0)        0.670           0.369
                 (max.)        0.770           0.384
 EXCWF:          (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL:          (min.)       39.580          29.139         48
                 (PE 0)       58.460          29.442
                 (max.)       58.610          29.467
 FULLBZ:         (min.)        0.000           0.000          2
                 (PE 0)        0.000           0.001
                 (max.)        0.010           0.001
 BSEWRITE:       (min.)        0.360           0.310          1
                 (PE 0)        0.360           0.310
                 (max.)        0.810           0.824
 MTXEL Setup:    (min.)        0.000           0.001          2
                 (PE 0)        0.010           0.002
                 (max.)        0.010           0.003
 MTXEL Vcoul:    (min.)        0.000           0.000         49
                 (PE 0)        0.020           0.003
                 (max.)        0.030           0.008
 MTXEL W:        (min.)        0.000           0.003       1237
                 (PE 0)        0.010           0.009
                 (max.)        0.040           0.015
 MTXEL W-Sum:    (min.)        0.260           0.126       1285
                 (PE 0)        0.560           0.275
                 (max.)        0.590           0.294
 MTXEL FFT Dir:  (min.)        3.300           1.653         48
                 (PE 0)        6.620           3.322
                 (max.)        6.660           3.367
 MTXEL High G:   (min.)        0.020           0.012          1
                 (PE 0)        0.020           0.013
                 (max.)        0.030           0.013
 MTXEL FFT X:    (min.)       15.800           7.942         48
                 (PE 0)       48.780          24.540
                 (max.)       48.990          24.559
 MTXEL BSEX:     (min.)        0.020           0.014         48
                 (PE 0)        0.140           0.052
                 (max.)        0.170           0.068
 MTXEL INDEX:    (min.)        0.000           0.001          1
                 (PE 0)        0.000           0.002
                 (max.)        0.010           0.002
 MTXEL EPSHEAD:  (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL EPSREAD:  (min.)        0.000           0.001       1237
                 (PE 0)        0.020           0.005
                 (max.)        0.030           0.009
 MTXEL EPSOPEN:  (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL G SUM:    (min.)        0.100           0.064         48
                 (PE 0)        0.380           0.201
                 (max.)        0.450           0.212
 MTXEL COMM:     (min.)        1.930           1.029       1152
                 (PE 0)        1.950           1.036
                 (max.)        3.080           2.717
 BSEWRITE COMM:  (min.)        0.090           0.092          1
                 (PE 0)        0.090           0.092
                 (max.)        0.610           0.606
 BSEWRITE I/O:   (min.)        0.200           0.218          1
                 (PE 0)        0.270           0.218
                 (max.)        0.360           0.218
 MTXEL FFT CC:   (min.)        1.580           0.794         48
                 (PE 0)        4.910           2.457
                 (max.)        5.000           2.502
 MTXEL FFT VV:   (min.)        1.630           0.826         48
                 (PE 0)        1.710           0.863
                 (max.)        1.770           0.887
 MTXEL FIND:     (min.)        0.010           0.009         48
                 (PE 0)        0.040           0.033
                 (max.)        0.150           0.034
 MTXEL ALLOC:    (min.)        0.000           0.000         48
                 (PE 0)        0.000           0.000
                 (max.)        0.010           0.000
 MTXEL FFTBOX:   (min.)        0.000           0.000         48
                 (PE 0)        0.010           0.000
                 (max.)        0.010           0.001
 MTXEL FFT VC:   (min.)       15.800           7.942         48
                 (PE 0)       48.780          24.540
                 (max.)       48.990          24.558
 
 TOTAL:          (min.)       42.360          31.268
                 (PE 0)       60.900          31.268
                 (max.)       61.580          31.268
 
