I do not see a statement in your dayfile, that the vectors are copied to vector.old (just after lapw0 in the second iteration)
Did you update all *_lapw scripts, do you have vec2old_lapw ?? Yongsheng Zhang schrieb: > Dear all, > > Currently, I use the latest Wien2k_08.1 version to compute a large > system on a computer with 4 CPUs. So I am trying the iterative > diagonalization (-it). The first iteration is full diagonalization, then > it is no problem that the lapw1 in the my first iteration is about 4 > hours. But in the second iteration, although it turns to -it, it doesn't > improve anything, and the lapw1 time is still about 4 hours. The > userguide says "-it" will save computer time factor of 2-5. Why it does > not have any improvement in my case? > cycle 2 (Wed Jan 16 03:32:45 CET 2008) (98/98 to go) > >> lapw0 -p (03:32:45) starting parallel lapw0 at Wed Jan 16 > 03:32:46 CET 20 > 08 > -------- > running lapw0 in single mode > 354.445u 35.066s 6:30.70 99.6% 0+2705k 8+3733io 3pf+0w >> lapw1 -it -p (03:39:16) starting parallel lapw1 at Wed Jan 16 > 03:39:1 > 6 CET 2008 > -> starting parallel LAPW1 jobs at Wed Jan 16 03:39:17 CET 2008 > running LAPW1 in parallel mode (using .machines) > 4 number_of_parallel_jobs > th12(2) 16151.818u 12.485s 4:30:06.36 99.7% 0+13877k > 93+22080io 0pf+ > 0w > th12(2) 16104.782u 11.022s 4:29:27.35 99.6% 0+13966k > 33+19174io 0pf+ > 0w > th12(2) 16141.763u 12.255s 4:29:55.10 99.7% 0+13881k > 33+19207io 0pf+ > 0w > th12(2) 16105.988u 11.590s 4:29:10.42 99.7% 0+13925k > 36+19169io 0pf+ > 0w > Summary of lapw1para: > th12 k=8 user=64504.4 wallclock=1077 > 28.091u 80.072s 4:30:21.92 0.6% 1+3k 292+4897io 246pf+0w > > Thanks > Zhang > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------