No subject
Wed Jul 6 14:13:09 CEST 2005
Any message in case.err* ?
Inspect case.scf. Is the charge distance :DIS very large ?
Inspect case.scf1. Are there "enough" eigenvalues (for the umber of
electrons ?
Eventually I would restart from scratch and use a smaller mixing in case.inm
> I have calculated a big case,which have 49 atoms,have Zn ,N,S,O,C,and H.
> After succesful iteration,it took about 2800 minutes,for the second
> iteration,when run lapw2,it went wrong,then stop.
> dayfile:
> start (Èý 10ÔÂ 29 19:14:48 CST 2003) with lapw0 (20/20 to go)
> lapw0 -p (19:14:48) starting parallel lapw0 at Èý 10ÔÂ 29 19:14:48 CST
> 2003
> --------
> running lapw0 in single mode
> 822.010u 3.800s 13:55.90 98.7% 0+0k 0+0io 2406pf+0w
> lapw1 -p (19:28:44) starting parallel lapw1 at Èý 10ÔÂ 29 19:28:44 CST
> 2003
> -> starting parallel LAPW1 jobs at Èý 10ÔÂ 29 19:28:44 CST 2003
>
> running LAPW1 in parallel mode (using .machines)
> 6 number_of_parallel_jobs
> c3(32) c3(32) c4(32) c4(32) c2(32) c2(32)
> Summary of lapw1para:
> c3 k=32 user=0 wallclock=32
> c4 k=32 user=0 wallclock=32
> c2 k=32 user=0 wallclock=32
> 175.930u 279.330s 48:03:56.14 0.2% 0+0k 0+0io 22366465pf+0w
> lapw2 -p (19:32:41) running LAPW2 in parallel mode
> c3
> c3
> c4
> c4
> c2
> c2
> Summary of lapw2para:
> c3 user=0 wallclock=0
> c4 user=0 wallclock=0
> c2 user=0 wallclock=0
> 463.270u 3.570s 1:28:22.80 8.8% 0+0k 0+0io 29020pf+0w
> lcore (21:01:03) 1.790u 0.200s 0:04.28 46.4% 0+0k 0+0io 178pf+0w
> mixer (21:01:09) 21.940u 1.570s 0:28.09 83.6% 0+0k 0+0io 247pf+0w
> :ENERGY convergence: 0 0 0
> :CHARGE convergence: 0 0.001 0
>
> cycle 2 (Îå 10ÔÂ 31 21:01:38 CST 2003)
>
> cycle 2 (19/19 to go)
> lapw0 -p (21:01:38)
> starting parallel lapw0 at Îå 10ÔÂ 31 21:01:38 CST 2003
> --------
> running lapw0 in single mode
> 819.280u 1.290s 13:45.70 99.3% 0+0k 0+0io 2522pf+0w
> lapw1 -p (21:15:24) starting parallel lapw1 at Îå 10ÔÂ 31 21:15:24 CST
> 2003
> -> starting parallel LAPW1 jobs at Îå 10ÔÂ 31 21:15:24 CST 2003
> running LAPW1 in parallel mode (using .machines)
> 6 number_of_parallel_jobs
> c3(32) c3(32) c4(32) c4(32) c2(32) c2(32)
> Summary of lapw1para:
> c3 k=32 user=0 wallclock=32
> c4 k=32 user=0 wallclock=32
> c2 k=32 user=0 wallclock=32
> 191.310u 301.080s 45:45:32.04 0.2% 0+0k 0+0io 21963404pf+0w
> lapw2 -p (19:00:56) running LAPW2 in parallel mode
> ** LAPW2 crashed!
> 1.620u 0.320s 1:20:49.69 0.0% 0+0k 0+0io 21233pf+0w
>
> stop error
>
> SHOW STDOUT
> FORTRAN STOP LAPW0 END
> FORTRAN STOP LAPW1 END
>
> real 2725m49.286s
> user 2706m44.650s
> sys 6m59.290s
> FORTRAN STOP LAPW1 END
>
> real092726m28.911s
> user 2703m41.000s
> sys 5m38.590s
> FORTRAN STOP LAPW1 END
>
> real 2868m56.009s
> user 2839m55.520s
> sys 7m5.360s
> FORTRAN STOP LAPW1 END
>
> real 2869m8.853s
> user 2852m13.960s
> sys 5m33.400s
> FORTRAN STOP LAPW1 END
>
> real 2883m40.191s
> user 2859m4.590s
> sys 5m45.970s
> FORTRAN STOP LAPW1 END
>
> real 2884m8.337s
> user 2863m30.270s
> sys 7m0.300s
> FORTRAN STOP LAPW2 - FERMI; weighs written
> FORTRAN STOP LAPW2 END
>
> real 77m29.261s
> user 74m17.980s
> sys 1m32.470s
> FORTRAN STOP LAPW2 END
>
> real 77m41.464s
> user 74m22.360s
> sys 1m29.040s
> FORTRAN STOP LAPW2 END
>
> real 78m31.442s
> user 75m39.420s
> sys 1m36.280s
> FORTRAN STOP LAPW2 END
>
> real 78m53.943s
> user 76m12.590s
> sys 1m22.420s
> FORTRAN STOP LAPW2 END
>
> real 79m0.769s
> user 76m34.110s
> sys 1m20.660s
> FORTRAN STOP LAPW2 END
>
> real 80m22.742s
> user 77m16.020s
> sys 1m29.210s
> FORTRAN STOP SUMPARA END
> FORTRAN STOP SUMPARA END
> FORTRAN STOP CORE END
> FORTRAN STOP MIX
> ER END
> in cycle 2 ETEST: 0 CTEST: 0
> FORTRAN STOP LAPW0 END
> full diagonalization forced
> FORTRAN STOP LAPW1 END
>
> real 2652m59.244s
> user 2618m10.810s
> sys 8m12.340s
> FORTRAN STOP LAPW1 END
>
> real 2666m22.835s
> user 2648m27.370s
> sys 4m58.030s
> FORTRAN STOP LAPW1 END
>
> real 2692m34.858s
> user 2669m36.380s
> sys 6m6.250s
> FORTRAN STOP LAPW1 END
>
> real 2721m6.973s
> user 2693m20.250s
> sys 6m32.880s
> FORTRAN STOP LAPW1 END
>
> real 2745m21.284s
> user 2715m52.240s
> sys 7m5.880s
> FORTRAN STOP LAPW1 END
>
> real 2745m41.973s
> user 2720m46.660s
> sys 6m48.260s
> FORTRAN STOP LAPW2 - FERMI; weighs written
>
>
> Input/Output Error 154: Wrong length record
>
> In Procedure: read_vec
> At Line: 95
>
> Statement: Unformatted READ
> Unit: 10
> Connected To: ./sx509.vector_3
> Form: Unformatted
> Access: Sequential
> Records Read : 5419
> Records Written: 0
>
> End of diagnostics
>
>
> real 1m10.277s
> user 0m16.170s
> sys 0m1.
> 520s
> FORTRAN STOP LAPW2 END
>
> real 75m46.218s
> user 72m20.340s
> sys 1m21.170s
> FORTRAN STOP LAPW2 END
>
> real 78m12.386s
> user 74m21.870s
> sys 1m29.240s
> FORTRAN STOP LAPW2 END
>
> real 79m17.077s
> user 75m55.930s
> sys 1m38.690s
> FORTRAN STOP LAPW2 END
>
> real 79m37.357s
> user 75m39.350s
> sys 1m30.320s
> FORTRAN STOP LAPW2 END
>
> real 80m46.623s
> user 76m52.930s
> sys 1m24.010s
> cp: stat¡®.in.tmp¡¯failed: no this file or directory
> rm: can`t delete¡®.in.tmp¡¯: no this file or directory
> rm: can`t delete¡®.in.tmp1¡¯: no this file or directory.
>
> we have used 3 processors,every have 2 CPU,Mem:3098084k av ,Swap: 2040244k
> av.
> is it possible this big case?
>
> thank you for any suggestions!
>
> regards!
>
> genghua
> hgeng at iccas.ac.cn
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
P.Blaha
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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/
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