[Wien] k-point parallel problem

[liyh]

Dear Peter Blaha,

       This time we calculate the bulk of Si. which is much smaller.there is no problem in k-point parral. Only in the end the state flag is "E" when we use "qstat -a". We use 12 nodes and 24 CPUs, 74 k-points.
       Then we test a larger system (16 atoms).
1,we run the program directly in the masternode. " run_lapw -i 1 -ec 0.0001", there is no problem.
2,Then we submit the program using pbs and run it in serial model.
   qsub ./wienifc.pbs -l nodes=1:ppn=1 -q high -N sisiy4
   the command line in wienifc.pbs is: "run_lapw -i 1 -ec 0.0001 >run.output"
   I use the "top" comand look at the process. It gave an error message after the lapw1c run 1min.
  "You should submit the program use pbs."

the dayfile is:

Calculating sisiy4 in /people/gong/lyhua/ADP/sisiy4
on comp10 with PID 19621

    start       (Thu Jan  6 11:13:48 CST 2005) with lapw0 (1/20 to go)
>   lapw0       (11:13:48) 31.840u 0.310s 0:32.58 98.6% 0+0k 0+0io 172pf+0w
>   lapw1  -c   (11:14:20) Killed
38.870u 0.680s 0:39.85 99.2%    0+0k 0+0io 238pf+0w

>   stop error
~
the lapw1.error is

Error in LAPW1

3, then we test the parallel model.
   qsub ./wienifc.pbs -l nodes=2:ppn=1 -q high -N sisiy4
  the comand line in wienifc.pbs is:
  "run_lapw -i 1 -ec 0.0001 -p > run.output"
  as above it give an error message:
  "You should submit the program use pbs"

______________________________
the case.dayfile is:


Calculating sisiy4 in /people/gong/lyhua/ADP/sisiy4
on comp10 with PID 16465

    start       (Thu Jan  6 10:38:00 CST 2005) with lapw0 (1/20 to go)
>   lapw0 -p    (10:38:00) starting parallel lapw0 at Thu Jan  6 10:38:00 CST 2005
--------
running lapw0 in single mode
32.020u 0.350s 0:33.17 97.5%    0+0k 0+0io 1823pf+0w
>   lapw1  -c -p        (10:38:33) starting parallel lapw1 at Thu Jan  6 10:38:33 CST 2005
->  starting parallel LAPW1 jobs at Thu Jan  6 10:38:33 CST 2005
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
**  LAPW1 crashed!
0.150u 0.220s 1:28.34 0.4%      0+0k 0+0io 21900pf+0w

>   stop error
_______________________________________

the lapw1.error is:


 **  Error in Parallel LAPW1
**  LAPW1 STOPPED at Thu Jan 6 10:40:01 CST 2005
**  check ERROR FILES!
Error in LAPW1
Error in LAPW1              
_______________________________________
 
the end of case.output1 is:

  1.3497807    1.3891706    1.3891808    1.3933397    1.3935096
      1.4114150    1.4118608    1.4128885    1.4133827
            0 EIGENVALUES BELOW THE ENERGY   -7.00000
       ********************************************************

       NUMBER OF K-POINTS:           1
   ===> TOTAL CPU       TIME:    204.3 (INIT =      0.8 + K-POINTS =    203.6)
   > SUM OF WALL CLOCK TIMES:    206.6 (INIT =      1.0 + K-POINTS =    205.5)
      Maximum WALL clock time:    207.062600851059
      Maximum CPU time:           204.480000000000 
________________________________________
 
the case.scf1 is empty.    
        	



>First: please use a number of processors which is compatible with the
>number of k-points you have (check case.klist). What I mean is: I suppose
>you have 18 k-points, so reasonable machine-numbers are 18 (each processor
>does 1 k-point), 9 (each does 2), 6, 3 or 2.
>Of course you can use 16, but the program will be not faster (in fact even 
>slower since summation takes longer) than with 9 processors.
>
>Second: Your message is not quite clear: it failed when run the lapw1para...
>        There is no problem when run lapw1 in parral.   ???
>
>Third: In your script please change (sorry, it was incorrect on the faq page
>       but it should not be responsible for the problems) 
>echo 'extrafine' >>.machines         to
>echo 'extrafine:1' >>.machines
>                       
>Fourth: Could be a timelimit the cause for these problems ? Increase the
>cpu-time-limit of the pbs job. 
>In addition your pbs job should produce output and error files and they may 
>contain further information.
>
>
>
>                                      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/
>--------------------------------------------------------------------------
>
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>Wien at zeus.theochem.tuwien.ac.at
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　　　　　　　　致
礼！
 
				 
　　　　　　　　liyh
　　　　　　　　lyhua at fudan.edu.cn
　　　　　　　　　　2005-01-06