
 BerkeleyGW trunk revision 6984
 BSE/Kernel code, Real version, run on 15-Apr-2016 at 15:41:28 -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 32 MPI task(s)
 Using OpenMP. Number of threads per MPI task: 1

 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 Semiconductor Screening

 We are communicating via MPI

 We are using no truncation

 Highest occupied band (coarse grid) = 4
 Valence max    (coarse grid) = 6.006978 eV
 Conduction min (coarse grid) = 6.542934 eV
 Middle energy  (coarse grid) = 6.274956 eV
 Fermi  energy  (coarse grid) = 6.274956 eV

 Using symmetries to expand the coarse grid sampling

 Parallelizing over (k)^2
 We will not reuse wavefunction FFTs.
 Using pools:  nproc = 32  npool = 5  nown = 25  npown = 21                     
                                                  

 WARNING: Using pools:  nproc = 32  npool = 5  nown = 25  npown = 21 =   15625
        is not a multiple of the number of PEs =    32
        Optimal load-balancing cannot be achieved.
 Memory available: 3934.5 MB per PE
 Memory required for execution: 27.7 MB per PE
 Extra memory required for vcoul: 0.0 MB per PE
      840000  elements per PE
         112  wavefunctions stored per PE
         572  G-vectors per wavefunction
 Crystal wavefunctions read from unit WFN_co

 nrk = 10

 nfk = 125  ksz =   0.120597
 
 Bethe-Salpeter Calculation
 
 Cutoff of the bare Coulomb interaction (Ry): 25.00
 Cutoff of the screened Coulomb interaction (Ry): 10.00
 Number of G-vectors up to the bare int. cutoff: 537
 Number of G-vectors up to the screened int. cutoff: 137
 Number of valence bands: 4
 Number of conduction bands: 10
 Number of spins: 1
 

 Epsilon matrix for q->0 read from eps0mat
 nrq0 = 1  gmax =    10.000000

 Epsilon matrix for q/=0 read from epsmat
 nrq = 9  gmax =    10.000000
 nfq = 125  qsz =   0.120597
 
 
 Calculating Vcoul

 For G=0: setting q0 =  0.000000  0.000000  0.001000

 
 Started calculation of matrix elements with 525 block(s) at 15:41:29.
 [ 15:41:29 |   0% ] block   1 / 525.
 [ 15:41:29 |   0% ] block   3 / 525, remaining: 82 s.
 [ 15:41:37 |  10% ] block  53 / 525, remaining: 73 s.
 [ 15:41:45 |  20% ] block 105 / 525, remaining: 65 s.
 [ 15:41:53 |  30% ] block 158 / 525, remaining: 57 s.
 [ 15:42:01 |  40% ] block 210 / 525, remaining: 49 s.
 [ 15:42:10 |  50% ] block 263 / 525, remaining: 41 s.
 [ 15:42:18 |  60% ] block 315 / 525, remaining: 33 s.
 [ 15:42:26 |  70% ] block 368 / 525, remaining: 25 s.
 [ 15:42:34 |  80% ] block 420 / 525, remaining: 16 s.
 [ 15:42:42 |  90% ] block 473 / 525, remaining: 8 s.
 [ 15:42:50 | 100% ] block 525 / 525, remaining: 0 s.
 Finished calculation of matrix elements at 15:42:50.
 Elapsed time: 82 s.
 
 Expected size of the BSE matrices:
   bsemat.h5:         765.383 MB
 
 
 Frobenius norm of the matrices per spin:
 - Head :  5.235395747472E+0002
 - Wing :  5.032744541366E+0001
 - Body :  4.724716241508E+0002
 - X    :  7.141034476105E+0002
 
 
                            CPU (s)        WALL (s)          #
 
 INPUT:          (min.)        0.020           0.070          1
                 (PE 0)        0.020           0.071
                 (max.)        0.060           0.071
 EPSCOPY:        (min.)        0.060           0.199          1
                 (PE 0)        0.060           0.199
                 (max.)        0.160           0.200
 GENWF:          (min.)        0.000           0.000        525
                 (PE 0)        0.540           0.506
                 (max.)        0.780           0.617
 EXCWF:          (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL:          (min.)       79.850          80.910        525
                 (PE 0)       80.330          81.050
                 (max.)       80.840          81.495
 FULLBZ:         (min.)       -0.000           0.002          2
                 (PE 0)       -0.000           0.004
                 (max.)        0.010           0.016
 BSEWRITE:       (min.)        0.210          10.507          1
                 (PE 0)        0.210          10.510
                 (max.)       10.540          10.569
 MTXEL Setup:    (min.)        0.000           0.000       1050
                 (PE 0)        0.200           0.167
                 (max.)        0.950           0.871
 MTXEL Vcoul:    (min.)       -0.000           0.000       1050
                 (PE 0)        0.000           0.002
                 (max.)        0.020           0.005
 MTXEL W:        (min.)        0.000           0.000      76443
                 (PE 0)        0.040           0.057
                 (max.)        0.110           0.070
 MTXEL W-Sum:    (min.)        0.000           0.000      76968
                 (PE 0)        0.570           0.582
                 (max.)        0.650           0.653
 MTXEL FFT Dir:  (min.)        0.000           0.000        525
                 (PE 0)       46.050          46.398
                 (max.)       46.050          46.398
 MTXEL High G:   (min.)       -0.000           0.000        525
                 (PE 0)       -0.000           0.015
                 (max.)        0.040           0.016
 MTXEL FFT X:    (min.)        0.000           0.000        525
                 (PE 0)       31.330          31.614
                 (max.)       31.330          31.614
 MTXEL BSEX:     (min.)        0.000           0.000        525
                 (PE 0)        0.090           0.108
                 (max.)        0.200           0.159
 MTXEL INDEX:    (min.)       -0.000           0.000        525
                 (PE 0)        0.040           0.025
                 (max.)        0.070           0.039
 MTXEL EPSHEAD:  (min.)       -0.000           0.000        525
                 (PE 0)       -0.000           0.000
                 (max.)        0.000           0.001
 MTXEL EPSREAD:  (min.)        0.000           0.000      78750
                 (PE 0)        0.030           0.051
                 (max.)        0.080           0.055
 MTXEL EPSOPEN:  (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL G SUM:    (min.)        0.000           0.000        525
                 (PE 0)        0.140           0.166
                 (max.)        0.260           0.181
 MTXEL COMM:     (min.)        1.760           1.857      16800
                 (PE 0)        1.760           1.857
                 (max.)       48.130          48.940
 BSEWRITE COMM:  (min.)       -0.000           0.061          1
                 (PE 0)       -0.000           0.061
                 (max.)        0.130           0.127
 BSEWRITE I/O:   (min.)        0.200          10.442          1
                 (PE 0)        0.200          10.442
                 (max.)       10.410          10.442
 MTXEL FFT CC:   (min.)        0.000           0.000        525
                 (PE 0)       39.270          39.604
                 (max.)       39.270          39.604
 MTXEL FFT VV:   (min.)        0.000           0.000        525
                 (PE 0)        6.780           6.792
                 (max.)        6.790           6.792
 MTXEL FIND:     (min.)       -0.000           0.000        525
                 (PE 0)        0.010           0.004
                 (max.)        0.030           0.013
 MTXEL ALLOC:    (min.)       -0.000           0.000        525
                 (PE 0)       -0.000           0.001
                 (max.)        0.010           0.002
 MTXEL FFTBOX:   (min.)       -0.000           0.000        525
                 (PE 0)       -0.000           0.005
                 (max.)        0.020           0.005
 MTXEL FFT VC:   (min.)        0.000           0.000        525
                 (PE 0)       31.330          31.614
                 (max.)       31.330          31.614
 
 TOTAL:          (min.)       81.180          92.455
                 (PE 0)       81.180          92.457
                 (max.)       91.950          92.457
 
