[Wien] a parallel error of lapw0 with MBJLDA potential (updated)

[wanxiang feng]

It seems that there is an endless loop in "brj.f"

===================================================
   10    DO WHILE (DABS(F) .GE. TOL)
                .....
                ......
         ENDDO

         IF (X .LT. 0D0) THEN
              ....
              .....
         ENDIF
===================================================

Under our own test, another case with the same structure
(test2.struct) will not meet with this situation.
This problem is some delicate, and ask for your help.
Note: we perform the spin-polarized calculation plus spin-orbit
interaction about these cases,  "runsp_lapw -so -p" .


Thanks

feng



2010/6/11 wanxiang feng <fengwanxiang at gmail.com>:
> Thanks for your timely reply!
>
> I known that lapw0_mpi parallel will not speed up the small system,
> like GaAs. It's just a test case before we calculate some larger
> system.
>
> Now, The code can deal with the lapw0 parallel of GaAs correctly, but,
> another problem arised when we calculate some larger system(3 or 8
> inequivalent atoms in primitive cell)!
>
> The calcultion can not proceed normally at the second call of lapw0
> whether or not use the parallel of lapw0.
>
> The job will not stop, and the lapw0 (or lapw0_mpi) run without any
> error infomation, but lapw0 (or lapw0_mpi) will not done after a long
> long time.
>
> ======== case.dayfile
> ===============================================================
>
>    start       (Fri Jun 11 00:08:00 CST 2010) with lapw0 (1/99 to go)
>
>    cycle 1     (Fri Jun 11 00:08:00 CST 2010)  (1/99 to go)
>
>>   lapw0 -grr -p       (00:08:00) starting parallel lapw0 at Fri Jun 11 00:08:00 CST 2010
> -------- .machine0 : 16 processors
> 0.824u 0.444s 0:10.82 11.6%     0+0k 0+0io 0pf+0w
>>   lapw0 -p    (00:08:11) starting parallel lapw0 at Fri Jun 11 00:08:11 CST 2010
> -------- .machine0 : 16 processors
>
>
>
>
>
> =====================================================================================
>
> It seems that the code can't handle the system which contains more
> than two inequivalent atoms. We doubt there are still some bugs in
> lapw0 about MBJLDA potential.
>
> The attachment could be used as a test example.
>
>
> Thanks,
>
> Feng.
>
>
>
> 2010/6/10 Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>> Thank's for the report. I could verify the problem with the mpi-parallel
>> version for mBJ and a corrected version is on the web for download.
>>
>> HOWEVER: Please be aware, that   lapw0_mpi  parallelizes (mainly) over the
>> atoms. Thus for GaAs I do not expect any speedup by using more than 2
>> processors.
>>
>> Furthermore: Do NOT blindly use a "parallel" calculations. For these small
>> systems a sequential calculation (maybe with OMP_NUM_THREAD set to 2) might
>> be FASTER than a 8 or more fold parallel calculation. (parallel overhead,
>> disk I/O, "summary" steps, slower memory access, ...)
>> Always compare the "real timings" of lapw0/1/2 in the dayfiles of a
>> sequential
>> and parallel calculation.
>>
>
-------------- next part --------------
blebleble                                s-o calc. M||  0.00  0.00  1.00       
F                            3  216                                            
             RELA                                                              
 11.243870 11.243870 11.243870 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Ti         NPT=  781  R0=.000050000 RMT=   2.42000   Z:  22.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 1          ISPLIT=-2
Ni         NPT=  781  R0=.000050000 RMT=   2.42000   Z:  28.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Sn         NPT=  781  R0=.000010000 RMT=   2.27000   Z:  50.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
       1   A   3 so. oper.  type  orig. index
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       2   A   7
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
       3   A  16
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       4   A  24
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       5   B   1
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
       6   B   9
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       7   B  18
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       8   B  22