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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090728/a92518c8/attachment.htm
