[Wien] LAPW2 crashed in k-point parallel

[Peter Blaha]

Maybe you are not using the most recent version of WIEN2k. Update!

> Dear Wien2k users:<p>I want to do some calculations in k-point parallel mode, and I used two computres for test.<p>System of both are Redhat 9.0.. Wien2k is compiled by pgi-linux86-6.1. I configured ssh and NFS server. I did some tests using TiO2 and TiC,and they worked well.But when I used AlN (P63mc) as a test, problem came out(no problem if in single mode). <p>Can you help me? Thanks in advance.<p>Yours truely.<p>ice<p>(PS:According to copmared AlN and TiO2/TiC, I foud the difference between AlN and TiC/TiO2 existed<p>in the initial compulationg ("init_lapw"): dstart for for TiO2/TiC is "dstart" ,but "dstart -c" for <p>AlN, which resulted in the input files for TiO2/TiC is *.in1 and *.in2, but *.in1c and *.in2c for AlN.<p>I guess it is "-c" make the problem, but I have no idea to solve it.)<p><p>Here are some runing results and some error informations:<p>********************************<p>[QQ at ice AlN]$ run_lapw -p<p> LAPW0 END<p> LAPW1 END<p><p>real    0m2.048s<p>user  !
   !
>  0m1.700s<p>sys     0m0.100s<p> LAPW1 END<p><p>real    0m2.600s<p>user    0m1.380s<p>sys     0m0.070s<p>LAPW2 - FERMI; weighs written<p> LAPW2 END<p><p>real    0m0.429s<p>user    0m0.360s<p>sys     0m0.030s<p> LAPW2 END<p><p>real    0m0.627s<p>user    0m0.350s<p>sys     0m0.020s<p>PGFIO-F-231/formatted read/internal file/error on data conversion.<p> In source file scfsum.f, at line number 191<p>cp: stat'.in.tmp'failure: no such file to directory<p>rm: lstat'.in.tmp'failure: no such file to directory<p>rm: lstat'.in.tmp1'failure: no such file to directory<p>*******************************************<p>[QQ at ice AlN]$ cat AlN.klist<p> 1    0    0    0    2  1.0 -7.0  1.5    10 k, div: (  2  2  1)<p> 2    0    1    0    2  3.0<p>END<p>*******************************************<p><p>[QQ at ice AlN]$ cat AlN.dayfile<p><p>Calculating AlN in /home/QQ/SHARE/AlN<p>on ice<p><p>    start       (?  7? 15 21:39:25 CST 2006) with lapw0 (20/20 to go)<p>    lapw0 -p    (21:39:25) start!
>  ing parallel lapw0 at ?  7? 15 21:39:25 CST 2006<p>--------<p>runnin
> g lapw0 in single mode<p>5.010u 0.070s 0:05.45 93.2%     0+0k 0+0io 2862pf+0w<p>    lapw1  -c -p        (21:39:30) starting parallel lapw1 at ?  7? 15 21:39:30 CST 2006<p>    starting parallel LAPW1 jobs at ?  7? 15 21:39:30 CST 2006<p>running LAPW1 in parallel mode (using .machines)<p>2 number_of_parallel_jobs<p>     zhy(1)      zzg(1)    Summary of lapw1para:<p>   zhy   k=1     user=0  wallclock=0<p>   zzg   k=1     user=0  wallclock=0<p>0.250u 0.140s 0:05.85 6.6%      0+0k 0+0io 19998pf+0w<p>    lapw2 -c  -p        (21:39:36) running LAPW2 in parallel mode<p>      zhy<p>      zzg<p>   Summary of lapw2para:<p>   zhy   user=0  wallclock=0<p>   zzg   user=0  wallclock=0<p>**  LAPW2 crashed!<p>0.420u 0.190s 0:03.73 16.3%     0+0k 0+0io 18711pf+0w<p><p>    stop error<p>**************************************<p>[QQ at ice AlN]$ cat lapw2.error<p><p>**  testerror: Error in Parallel LAPW2


                                      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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