[Wien] lapw2 stops

[Oleg Artamonov]

This is the last three line in the output2_proc_0
       KVEC(      7899) =    -8   -8  -83   11.5874    6
       KVEC(      7900) =    -8   -8   83   11.5874    6
       KVEC(      7901) =    -5   -3 -182   11.5875   12



> and what is at the end of the output2_proc_0?
>
> Robert
This is the last three line in
       KVEC(      7899) =    -8   -8  -83   11.5874    6
       KVEC(      7900) =    -8   -8   83   11.5874    6
       KVEC(      7901) =    -5   -3 -182   11.5875   12
Regards, Oleg

>
> On Thursday 29 January 2009, Oleg Artamonov wrote:
>> 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/
>> >>
>> >>
>> >>
>> >> _______________________________________________
>> >> Wien mailing list
>> >> 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
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>>
>>
>> _______________________________________________
>> Wien mailing list
>> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>