[Wien] lapw2 stops

[Oleg Artamonov]

Dear Robert Laskowski,

Thans for reply.

> hej,
>
> What does -traceback show, where does it crash? Did you try -check.

This is from case.dayfile
*****************
    cycle 1 	(Thu Jan 29 12:23:19 MSK 2009) 	(40/99 to go)

>   lapw0 	(12:23:19) 39.958u 1.652s 0:42.62 97.6%	0+0k 0+0io 0pf+0w
>   lapw1   	(12:24:02) 418.846u 6.664s 7:08.84 99.2%	0+0k 0+0io 0pf+0w
>   lapw2  	(12:31:11) Segmentation fault
0.232u 0.020s 0:00.50 50.0%	0+0k 0+0io 0pf+0w
error: command   /home/senina/Wien_08_3_parallel/lapw2 lapw2.def   failed

>   stop error
************************

> What is in output2_proc_0 ?
>
This is the beginning of case.output2_proc_0
*******************
 init_parallel_2           0           8           1           8           1
Running LAPW2 on            2  processors

MPI run on            8  processors in MPI_COMM_WORLD
                       8  processors in MPI_vec_COMM (atoms splitting)
                       1  processors in MPI_atoms_COMM (vector splitting)
             myid=            0
         myid_atm=            0
         myid_vec=            0

  Modus: TOT
no read error
RECPR LIST: NOFI




                              --------------------------------------------------
                                 S T R U C T U R A L   I N F O R M A T I O N
                              --------------------------------------------------


   SUBSTANCE                    = octavetmp

   LATTICE                      = P
   LATTICE CONSTANTS ARE        =    5.4518540   5.4518540 114.0000000
   NUMBER OF ATOMS IN UNITCELL  =  11
   MODE OF CALCULATION IS       = RELA
   TYPE OF COORDINATES IN DSPLIT=
generate new recprlist
  KXMAX,KYMAX,KZMAX          11          11         218
         8772 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L)

nwav1,kn       11111        8772
       KVEC(         1) =     0    0    0    0.0000    1
*******************
Thank you,
                    Oleg.


> regards
>
> Robert
>
> On Wednesday 28 January 2009, Oleg Artamonov wrote:
>> Dear Wien users and leaders,
>>
>> The run_lapw (as well as run_lapw -p) works normal for the 7-layer 
>> surface
>> of W and stops at the beginning of lapw2 for
>> the 22-layer surface of Au.
>>
>> We use (48 node *4 core) cluster with 2*Intel Xeon 5335, OS = Linux SLES 
>> 10
>> SP1,
>> for parallelization - mvapich-1/0/0-1844, infinityband.
>> The siteconfig options are:
>> 1) For MPI ( mvapich ) parallelization:
>>
>> RP_LIB(SCALAPACK+PBLAS): -lmkl_intel_lp64 -lmkl_scalapack_lp64
>> -lmkl_blacs_lp64 -lmkl_sequential -lmkl_em64t
>>
>> FPOPT(par.comp.options): $(FOPT) -lmkl_intel_lp64 -lmkl_scalapack_lp64
>> -lmkl_blacs_lp64 -lmkl_sequential -lmkl_core -liomp5 -pthread -i-static
>>
>> MPIRUN commando        : /share/mvapich-1.0.1-intel/bin/mpirun_rsh
>>
>> 2) For serial work:
>> Compiler 
>> options:        -FR -mp1 -prec_div -r8 -pc80 -fpconstant -traceback
>> -pad -align -O3 -ipo1 -DINTEL_VML -i-static -fminshared -xT -thread
>> -DINTEL_VML
>>
>> Linker Flags:            -L/opt/intel/mkl/10.0.3.020/lib/em64t
>>
>> Preprocessor flags       '-DParallel'
>>
>> R_LIB (LAPACK+BLAS):     $(FPOPT) -lmkl_intel_lp64 -lmkl_scalapack_lp64
>> -lmkl_blacs_lp64 -lmkl_sequential -lmkl_core -liomp5 -pthread -i-static
>>
>> Thanks in advance for any suggestions,
>> 
>> Oleg
>> Artamonov/
>>
>>
>>
>> _______________________________________________
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>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>
>
> -- 
> Dr Robert Laskowski
>
> Vienna University of Technology,
> Institute of Materials Chemistry,
> Getreidemarkt 9/165-TC, A-1060 Vienna
>
> tel. +43 1 58801 15686
> Fax  +43 1 58801 15698
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>