
 BerkeleyGW trunk revision 7008
 BSE/Kernel code, Complex version, run on 25-Apr-2016 at 18:45:03 -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 Metal Screening

 We are communicating via MPI

 We are using a truncated Coulomb interaction: Cell Wire

 Highest occupied band (coarse grid) = 40
 Valence max    (coarse grid) = -.740513 eV
 Conduction min (coarse grid) = -.709624 eV
 Middle energy  (coarse grid) = -.725068 eV
 Fermi  energy  (coarse grid) = -.725068 eV

 No symmetries used in the coarse grid sampling

 Parallelizing over (k)^2
 We will not reuse wavefunction FFTs.
 Using pools:  nproc = 32  npool = 4  nown = 8  npown = 4                       
                                                  
 Memory available: 3914.6 MB per PE
 Memory required for execution: 118.0 MB per PE
 Extra memory required for vcoul: 64.8 MB per PE
        8192  elements per PE
          96  wavefunctions stored per PE
       28343  G-vectors per wavefunction
 Crystal wavefunctions read from unit WFN_co

 nrk = 32

 nfk = 32  ksz =   0.080108
 
 Bethe-Salpeter Calculation
 
 Cutoff of the bare Coulomb interaction (Ry): 60.00
 Cutoff of the screened Coulomb interaction (Ry): 6.00
 Number of G-vectors up to the bare int. cutoff: 28343
 Number of G-vectors up to the screened int. cutoff: 873
 Number of valence bands: 4
 Number of conduction bands: 4
 Number of spins: 1
 

 Epsilon matrix for q->0 read from eps0mat
 nrq0 = 1  gmax =     6.000000

 Epsilon matrix for q/=0 read from epsmat
 nrq = 31  gmax =     6.000000
 nfq = 32  qsz =   0.080108
 
 
 Calculating Vcoul
 
 For G=0: setting q0 =  0.000000  0.000000  0.007812
 
 Started calculation of matrix elements with 32 block(s) at 18:45:12.
 [ 18:45:12 |   0% ] block  1 / 32.
 [ 18:45:19 |   6% ] block  3 / 32, remaining: 106 s.
 [ 18:45:23 |   9% ] block  4 / 32, remaining: 103 s.
 [ 18:45:33 |  19% ] block  7 / 32, remaining: 92 s.
 [ 18:45:44 |  28% ] block 10 / 32, remaining: 82 s.
 [ 18:45:55 |  38% ] block 13 / 32, remaining: 71 s.
 [ 18:46:09 |  50% ] block 17 / 32, remaining: 57 s.
 [ 18:46:19 |  59% ] block 20 / 32, remaining: 46 s.
 [ 18:46:30 |  69% ] block 23 / 32, remaining: 36 s.
 [ 18:46:41 |  78% ] block 26 / 32, remaining: 25 s.
 [ 18:46:52 |  88% ] block 29 / 32, remaining: 14 s.
 Finished calculation of matrix elements at 18:47:06.
 Elapsed time: 114 s.
 
 Expected size of the BSE matrices:
   bsemat.h5:          16.504 MB
 
 
 Frobenius norm of the matrices per spin:
 - Head :  1.490237547699E+0003
 - Wing :  1.792398843206E+0003
 - Body :  1.103103242903E+0003
 - X    :  1.507701068254E+0003
 
 
                             CPU (s)        WALL (s)          #
 
 INPUT:          (min.)        0.530           4.168          1
                 (PE 0)        0.530           4.238
                 (max.)        4.060           4.238
 EPSCOPY:        (min.)        0.450           1.800          1
                 (PE 0)        0.450           1.800
                 (max.)        1.710           1.870
 GENWF:          (min.)        2.270           2.277         32
                 (PE 0)        2.270           2.277
                 (max.)        2.760           2.752
 EXCWF:          (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL:          (min.)      110.720         111.145         32
                 (PE 0)      111.180         111.620
                 (max.)      111.180         111.620
 FULLBZ:         (min.)       -0.000           0.000          2
                 (PE 0)        0.000           0.001
                 (max.)        0.000           0.002
 BSEWRITE:       (min.)        0.040           0.512          1
                 (PE 0)        0.040           0.517
                 (max.)        0.510           0.526
 MTXEL Setup:    (min.)        0.640           0.664         64
                 (PE 0)        1.100           1.120
                 (max.)        1.100           1.120
 MTXEL Vcoul:    (min.)       -0.000           0.007         64
                 (PE 0)       -0.000           0.010
                 (max.)        0.030           0.016
 MTXEL W:        (min.)        0.020           0.067      28039
                 (PE 0)        0.110           0.084
                 (max.)        0.160           0.124
 MTXEL W-Sum:    (min.)        0.870           1.116      28071
                 (PE 0)        1.200           1.133
                 (max.)        1.920           1.742
 MTXEL FFT Dir:  (min.)       48.170          48.287         32
                 (PE 0)       48.290          48.353
                 (max.)       48.400          48.438
 MTXEL High G:   (min.)        0.220           0.261         32
                 (PE 0)        0.280           0.270
                 (max.)        0.380           0.334
 MTXEL FFT X:    (min.)       48.110          48.118         32
                 (PE 0)       48.230          48.288
                 (max.)       48.310          48.330
 MTXEL BSEX:     (min.)        0.230           0.288         32
                 (PE 0)        0.290           0.293
                 (max.)        0.360           0.297
 MTXEL INDEX:    (min.)        0.050           0.082         32
                 (PE 0)        0.080           0.090
                 (max.)        0.140           0.096
 MTXEL EPSHEAD:  (min.)       -0.000           0.000         32
                 (PE 0)       -0.000           0.000
                 (max.)        0.000           0.000
 MTXEL EPSREAD:  (min.)        0.020           0.054      30080
                 (PE 0)        0.060           0.070
                 (max.)        0.140           0.091
 MTXEL EPSOPEN:  (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL G SUM:    (min.)        0.220           0.288         32
                 (PE 0)        0.330           0.301
                 (max.)        0.330           0.315
 MTXEL COMM:     (min.)       10.120          10.537       1024
                 (PE 0)       10.890          11.196
                 (max.)       11.430          11.304
 BSEWRITE COMM:  (min.)        0.000           0.013          1
                 (PE 0)        0.000           0.019
                 (max.)        0.030           0.028
 BSEWRITE I/O:   (min.)        0.040           0.497          1
                 (PE 0)        0.040           0.497
                 (max.)        0.490           0.498
 MTXEL FFT CC:   (min.)       24.030          24.115         32
                 (PE 0)       24.120          24.174
                 (max.)       24.220          24.188
 MTXEL FFT VV:   (min.)       24.090          24.151         32
                 (PE 0)       24.170          24.179
                 (max.)       24.270          24.269
 MTXEL FIND:     (min.)       -0.000           0.029         32
                 (PE 0)        0.040           0.046
                 (max.)        0.070           0.063
 MTXEL ALLOC:    (min.)       -0.000           0.000         32
                 (PE 0)       -0.000           0.000
                 (max.)        0.010           0.023
 MTXEL FFTBOX:   (min.)       -0.000           0.000         32
                 (PE 0)       -0.000           0.000
                 (max.)        0.010           0.002
 MTXEL FFT VC:   (min.)       48.110          48.118         32
                 (PE 0)       48.230          48.288
                 (max.)       48.310          48.330
 
 TOTAL:          (min.)      117.040         123.179
                 (PE 0)      117.040         123.179
                 (max.)      122.410         123.180
 
