[Pw_forum] Time_max variable in phonon calculation

[Alcantara Ortigoza, Marisol]

Dear Carlo, 

Thanks for replying.

I think I did not explain well the calculation which I'm having trouble
with. I have no problem with SCF calculation or band structure
calculations (also named 'phonon' in the code). The problem comes with
phonon frequency calculations for which one uses the binary ph.x.

I think it does not displays the statistics on timing before completing
the number of irreducible representations it is supposed to perform in a
sigle run. 

The time_max variable only stops the calculation showing the message
which says that the calculation is stopping because the maximum number
of seconds allowed have passed, but it does not show the time statistics
or anything else. It simply stops. I do not know whether or not once I
see the message "Stopping for time limit     85048.    85000." I can be
sure it will restart OK. 

Thanks.

Marisol.    

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of sbraccia carlo
Sent: Tuesday, April 26, 2005 7:15 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Time_max variable in phonon calculation


Dear Marisol,

you can be sure that the code did exit smoothly whenever you can read in

the output the statistics on timing (see below).

If this is not the case you could still have troubles.

Best,

carlo

This is an example of what you should see if the code ends smoothly:

      Writing file     pwscf.save for program phonon

      PWSCF        : 13m 4.05s CPU time

      init_run     :     0.97s CPU
      electrons    :   708.96s CPU (     100 calls,   7.090 s avg)
      forces       :    26.40s CPU (     100 calls,   0.264 s avg)

      electrons    :   708.96s CPU (     100 calls,   7.090 s avg)
      c_bands      :    52.92s CPU (     529 calls,   0.100 s avg)
      sum_band     :    41.67s CPU (     529 calls,   0.079 s avg)
      v_of_rho     :   142.79s CPU (    1095 calls,   0.130 s avg)
      newd         :    33.85s CPU (     565 calls,   0.060 s avg)
      mix_rho      :   454.45s CPU (     529 calls,   0.859 s avg)

      c_bands      :    52.92s CPU (     529 calls,   0.100 s avg)
      init_us_2    :     2.59s CPU (    1059 calls,   0.002 s avg)
      cegterg      :    50.87s CPU (     529 calls,   0.096 s avg)

      sum_band     :    41.67s CPU (     529 calls,   0.079 s avg)
      becsum       :     0.01s CPU (     529 calls,   0.000 s avg)
      addusdens    :    32.07s CPU (     529 calls,   0.061 s avg)

      cegterg      :    50.87s CPU (     529 calls,   0.096 s avg)
      h_psi        :    38.70s CPU (    2083 calls,   0.019 s avg)
      g_psi        :     0.98s CPU (    1553 calls,   0.001 s avg)
      overlap      :     2.34s CPU (    1553 calls,   0.002 s avg)
      cdiaghg      :     1.10s CPU (    2082 calls,   0.001 s avg)
      update       :     1.62s CPU (    1553 calls,   0.001 s avg)
      last         :     1.51s CPU (     705 calls,   0.002 s avg)

      h_psi        :    38.70s CPU (    2083 calls,   0.019 s avg)
      init         :     0.25s CPU (    2083 calls,   0.000 s avg)
      add_vuspsi   :     1.80s CPU (    2083 calls,   0.001 s avg)
      s_psi        :     2.06s CPU (    2083 calls,   0.001 s avg)

      General routines
      ccalbec      :     0.75s CPU (     529 calls,   0.001 s avg)
      cft3         :   308.88s CPU (   65434 calls,   0.005 s avg)
      cft3s        :    31.74s CPU (   17773 calls,   0.002 s avg)
      davcio       :     0.43s CPU (    1447 calls,   0.000 s avg)
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