[Pw_forum] failure with npool

[Eduardo Ariel Menendez Proupin]

Dear Paolo, Axel, and every one,

Regarding the timings of 4.1 and 4.0.4, I sent yesterday the outputs
produced by both codes.
Due to the size of the attachements, the message is awaiting for moderation.
I am not sure if I can send attachments to the forum :-(. In any case, find
below a summary of the differences of the outputs.I see 4.1 mades 8 SCF
iterations, while, 4.0.4 made 9, but in shorter time. Here is a collection
of most noticeable differences. I hope it helps
tuning.

< Program PWSCF v.4.0.4 starts ...
< Today is 25Jul2009 at 11:19:38
---
> Program PWSCF v.4.1 starts ...
> Today is 26Jul2009 at 12:15:35
16,26c16
< Found additional translation: 0.0000 0.0000 0.1000
< Found additional translation: 0.0000 0.0000 0.2000
< Found additional translation: 0.0000 0.0000 0.3000
< Found additional translation: 0.0000 0.0000 0.4000
< Found additional translation: 0.0000 0.0000 -0.5000
< Found additional translation: 0.0000 0.0000 -0.4000
< Found additional translation: 0.0000 0.0000 -0.3000
< Found additional translation: 0.0000 0.0000 -0.2000
< Found additional translation: 0.0000 0.0000 -0.1000
<
< Iterative solution of the eigenvalue problem
---
> Waiting for input...
27a18
> Subspace diagonalization in iterative solution of the eigenvalue problem:
31a23,24
> Found symmetry operation: I + ( 0.0000 0.0000 0.1000)
> This is a supercell, fractional translation are disabled


1389c1370
< convergence has been achieved in 9 iterations
---
> convergence has been achieved in 8 iterations
1393c1374
< PWSCF : 30m58.57s CPU time, 36m 1.09s wall time
---
> PWSCF : 34m36.46s CPU time, 39m42.87s wall time
1395,1396c1376,1377
< init_run : 37.43s CPU
< electrons : 1818.18s CPU
---
> init_run : 38.88s CPU
> electrons : 2034.45s CPU
1399,1401c1380,1382
< wfcinit : 36.15s CPU
< potinit : 0.36s CPU
< realus : 0.20s CPU
---
> wfcinit : 37.84s CPU
> potinit : 0.37s CPU
> realus : 0.18s CPU
1404,1408c1385,1389
< c_bands : 1690.30s CPU ( 10 calls, 169.030 s avg)
< sum_band : 126.80s CPU ( 10 calls, 12.680 s avg)
< v_of_rho : 0.35s CPU ( 10 calls, 0.035 s avg)
< newd : 0.07s CPU ( 10 calls, 0.007 s avg)
< mix_rho : 0.06s CPU ( 10 calls, 0.006 s avg)
---
> c_bands : 1920.64s CPU ( 9 calls, 213.404 s avg)
> sum_band : 112.93s CPU ( 9 calls, 12.547 s avg)
> v_of_rho : 0.30s CPU ( 9 calls, 0.033 s avg)
> newd : 0.06s CPU ( 9 calls, 0.007 s avg)
> mix_rho : 0.04s CPU ( 9 calls, 0.005 s avg)
1411,1412c1392,1393
< init_us_2 : 3.62s CPU ( 714 calls, 0.005 s avg)
< cegterg : 1677.69s CPU ( 340 calls, 4.934 s avg)
---
> init_us_2 : 3.22s CPU ( 646 calls, 0.005 s avg)
> cegterg : 1909.07s CPU ( 306 calls, 6.239 s avg)
415,1418c1396,1399
< h_psi : 736.21s CPU ( 1487 calls, 0.495 s avg)
< s_psi : 79.33s CPU ( 1487 calls, 0.053 s avg)
< g_psi : 2.70s CPU ( 1113 calls, 0.002 s avg)
< cdiaghg : 605.99s CPU ( 1419 calls, 0.427 s avg)
---
> h_psi : 695.24s CPU ( 1661 calls, 0.419 s avg)
> s_psi : 72.59s CPU ( 1661 calls, 0.044 s avg)
> g_psi : 2.17s CPU ( 1321 calls, 0.002 s avg)
> cdiaghg : 893.34s CPU ( 1593 calls, 0.561 s avg)
1421c1402
< add_vuspsi : 78.47s CPU ( 1487 calls, 0.053 s avg)
---
> add_vuspsi : 73.58s CPU ( 1661 calls, 0.044 s avg)
1424,1427c1405,1408
< calbec : 126.54s CPU ( 1827 calls, 0.069 s avg)
< cft3s : 633.97s CPU ( 505734 calls, 0.001 s avg)
< interpolate : 0.09s CPU ( 20 calls, 0.005 s avg)
< davcio : 0.02s CPU ( 1054 calls, 0.000 s avg)
---
> calbec : 127.38s CPU ( 1967 calls, 0.065 s avg)
> cft3s : 583.31s CPU ( 468124 calls, 0.001 s avg)
> interpolate : 0.08s CPU ( 18 calls, 0.005 s avg)
> davcio : 0.02s CPU ( 952 calls, 0.000 s avg)
430c1411
< fft_scatter : 411.50s CPU ( 505734 calls, 0.001 s avg)
---
> fft_scatter : 396.13s CPU ( 468124 calls, 0.001 s avg)


Note that I repeated the tests and the timings changes less than 10 seconds
in 35 min.
Best regards,


-- 
Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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