[Pw_forum] phonon error using mpi(linux , ifc ,mpich )

Hongjun Xiang xhongjun at mail.ustc.edu.cn
Wed Apr 2 15:19:43 CEST 2003


Dear PWscf users,
  I have compiled a mpi version for pwscf 1.2.0.
  pw.x runs well,but ph.x encounters error when I perform
a test on example6,some errors occur:
The gaas.phG.out file reads:

     Program PHONON 1.2.0 starts ...
     Today is  2Apr2003 at 20:47:16

     Parallel version (MPI)
     Number of processors in use:      4
     R & G space division: nprocp =    4
...
      Computing electric fields


      iter #   1   av.it.:   7.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.942E-06


      iter #   2   av.it.:  10.0
      thresh= 0.971E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.348E-07


      iter #   3   av.it.:  11.0
      thresh= 0.187E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.121E-07


      iter #   4   av.it.:  11.7
      thresh= 0.110E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.139E-06


      iter #   5   av.it.:  11.5
      thresh= 0.373E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.606E-06


      iter #   6   av.it.:  11.3
      thresh= 0.778E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.406E-06

...
      iter #  95   av.it.:  10.5
      thresh= 0.694E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.757E-05


      iter #  96   av.it.:  11.3
      thresh= 0.275E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.275E-04


      iter #  97   av.it.:  10.8
      thresh= 0.525E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.959E-05


      iter #  98   av.it.:   9.5
      thresh= 0.310E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.833E-05


      iter #  99   av.it.:  10.5
      thresh= 0.289E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.106E-04


      iter # 100   av.it.:  11.2
      thresh= 0.325E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.204E-05

     PHONON       :  4m 9.01s CPU time

     phq_setup    :     0.09s CPU
     phq_init     :     0.35s CPU

     phq_init     :     0.35s CPU
     init_vloc    :     0.02s CPU (       2 calls,   0.009 s avg)
     init_us_1    :     0.20s CPU
     init_us_2    :     0.04s CPU (     202 calls,   0.000 s avg)

     cgsolve      :   148.11s CPU (     606 calls,   0.244 s avg)
     incdrhoscf   :     8.23s CPU (     600 calls,   0.014 s avg)
     dv_of_drho   :     1.94s CPU (     300 calls,   0.006 s avg)
     mix_pot      :    53.44s CPU (     100 calls,   0.534 s avg)


     cgsolve      :   148.11s CPU (     606 calls,   0.244 s avg)
     ch_psi       :    94.18s CPU (    7265 calls,   0.013 s avg)

     ch_psi       :    94.18s CPU (    7265 calls,   0.013 s avg)
     h_psiq       :    80.44s CPU (    7265 calls,   0.011 s avg)
     last         :    14.73s CPU (    7265 calls,   0.002 s avg)

     h_psiq       :    80.44s CPU (    7265 calls,   0.011 s avg)
     firstfft     :    38.13s CPU (   26963 calls,   0.001 s avg)
     secondfft    :    37.94s CPU (   26963 calls,   0.001 s avg)
     add_vuspsi   :     0.75s CPU (    7265 calls,   0.000 s avg)

     incdrhoscf   :     8.23s CPU (     600 calls,   0.014 s avg)


      General routines
     ccalbec      :    13.85s CPU (   16968 calls,   0.001 s avg)
     cft3         :     2.09s CPU (     901 calls,   0.002 s avg)
     cft3s        :    86.10s CPU (   63478 calls,   0.001 s avg)
     davcio       :    43.23s CPU (    3174 calls,   0.014 s avg)
      Parallel routines
     reduce       :    94.15s CPU (  104284 calls,   0.001 s avg)
     Dynamical memory:   1.83Mb current,   2.83Mb maximum



Is there some bug in solve_e.f90?
If it is my error in compiling ph.x,please give me some hints on how to
compile a mpi version for pwscf .

sincerely yours.
xianghjun





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