[Wien] Solved lapw2 read_vec error

Gavin Abo gsabo at crimson.ua.edu
Sat Feb 4 05:24:23 CET 2012 

First, thanks to everyone that provided feedback on this lapw2 read_vec 
error.

It seems that the cause of the runtime error was the compiler options.  
The compiler options that resolved and caused the error in Wien2k 
version 11 (and version 10) are given below.

*Working Compiler Settings:*

O   Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align 
-DINTEL_VML -traceback
L   Linker Flags: $(FOPT) -L/opt/intel/mkl/10.1.0.015/lib/32 -pthread
P   Preprocessor flags '-DParallel'
R   R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl -lguide
RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack -lmkl_blacs 
-L/opt/local/fftw/lib/ -lfftw_mpi -lfftw $(R_LIBS)
FP  FPOPT(par.comp.options): $(FOPT)
MP  MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
*
Compiler Settings that Caused the Error:*

O   Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback
L   Linker Flags: $(FOPT) -L/opt/intel/mkl/10.1.0.015/lib/32 -lpthread
P   Preprocessor flags '-DParallel'
R   R_LIB (LAPACK+BLAS): $(FOPT) -L/opt/intel/mkl/10.1.0.015/lib/32 
-lmkl_lapack -lmkl -lguide -lvml -pthread
RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack -lmkl_blacs 
-L/opt/local/fftw/lib/ -lfftw_mpi -lfftw $(R_LIBS)
FP  FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML -traceback
MP  MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

Notes: 64 bit SUSE Linux with 32 bit ifort/mkl. RP_LIB, FPOPT, and 
MPIRUN should only apply if using "MPI and Scalapack installed" option 
and with FFTW library.

On 1/30/2012 8:53 AM, Laurence Marks wrote:
> 2012/1/30 Gavin Abo<gsabo at crimson.ua.edu>:
>> Dear Dr. Blaha or developers,
>>
>> I got the case.vector file from Arqum.  When I do a single program run with
>> the file on my Debian squeeze IFCE Update 8 AMD processor system, I get the
>> "double free or corruption" error below.  If I do a single program lawp1,
>> the case.vector file gets rewritten, then I can run lawp2 without any
>> problems on my system.
> This is probably because there are differences in the detailed
> structure of unformatted files from system to system. Hence copying
> the vector file to your system is probably not going to work.
>
>> Arqum was using a Wien2k version 10, and the TiC example ran without any
>> problems.  The only system condition that should have changed is the use of
>> Wien2k version 11.  So it seems like there may be some new code in version
>> 11 that his compiler does not handle in the same way.  So it seems that the
>> compiler is making an executable that generates a bad case.vector file.  Any
>> ideas on the possible cause in the code and a fix?
> In 99% of cases problems are due to bad input; in a few cases bad
> compilation. As has been said by others, so far insufficient
> information has been provided for anything except wild guesses.
>
>> Commandline: x lapw2
>> Program input is: ""
>>
>> *** glibc detected *** /home/gavin/WIEN2k/lapw2: double free or corruption
>> (!prev): 0x0000000002a25660 ***
>> ======= Backtrace: =========
>> /lib/libc.so.6(+0x71bd6)[0x2b4b3d7debd6]
>> /lib/libc.so.6(cfree+0x6c)[0x2b4b3d7e394c]
>> /home/gavin/WIEN2k/lapw2[0x4c52ec]
>> /home/gavin/WIEN2k/lapw2[0x40b266]
>> /home/gavin/WIEN2k/lapw2[0x46b823]
>> /home/gavin/WIEN2k/lapw2[0x474a48]
>> /home/gavin/WIEN2k/lapw2[0x403d6c]
>> /lib/libc.so.6(__libc_start_main+0xfd)[0x2b4b3d78bc8d]
>> /home/gavin/WIEN2k/lapw2[0x403c69]
>> ======= Memory map: ========
>> ...(long list of the memory map that I removed here)
>> Aborted
>> 0.4u 0.0s 0:00.45 100.0% 0+0k 0+384io 0pf+0w
>> error: command   /home/gavin/WIEN2k/lapw2 lapw2.def   failed
>>
>> Gavin
>>
>>
>> On 1/30/2012 1:45 AM, arqum hashmi wrote:
>>
>> Dear prof. P BLAHA,
>>
>> yes this error is reproducible and again occured  when i run another  scf
>> cycle.
>>
>> lapw1.def gives this output
>> 4,'TiC.klist',          'unknown','formatted',0
>>   5,'TiC.in1',   'old',    'formatted',0
>>   6,'TiC.output1','unknown','formatted',0
>> 10,'./TiC.vector', 'unknown','unformatted',9000
>> 11,'TiC.energy', 'unknown','formatted',0
>> 18,'TiC.vsp',       'old',    'formatted',0
>> 19,'TiC.vns',       'unknown','formatted',0
>> 20,'TiC.struct',         'old',    'formatted',0
>> 21,'TiC.scf1',   'unknown','formatted',0
>> 55,'TiC.vec',            'unknown','formatted',0
>> 71,'TiC.nsh',    'unknown','formatted',0
>> 200,'./TiC.storeHinv', 'replace','unformatted',9000
>>
>>
>>   lapw2.def give this
>> 2,'TiC.nsh',    'unknown','formatted',0
>>   3,'TiC.in1',   'unknown','formatted',0
>>   4,'TiC.inso',           'unknown','formatted',0
>>   5,'TiC.in2',   'old',    'formatted',0
>>   6,'TiC.output2','unknown','formatted',0
>>   7,'TiC.vorb','unknown','formatted',0
>>   8,'TiC.clmval','unknown','formatted',0
>> 10,'./TiC.vector', 'unknown','unformatted',9000
>> 11,'TiC.weight',    'unknown','formatted',0
>> 13,'TiC.recprlist',      'unknown','unformatted',9000
>> 14,'TiC.kgen',        'unknown','formatted',0
>> 15,'TiC.tmp',       'unknown','unformatted',0
>> 16,'TiC.qtl',       'unknown','formatted',0
>> 17,'TiC.weightaver','unknown','formatted',0
>> 18,'TiC.vsp',       'old',    'formatted',0
>> 19,'TiC.vns',       'unknown','formatted',0
>> 20,'TiC.struct',         'old',    'formatted',0
>> 21,'TiC.scf2',   'unknown','formatted',0
>> 22,'TiC.rotlm',   'unknown',    'formatted',0
>> 23,'TiC.radwf',   'unknown',    'formatted',0
>> 24,'TiC.almblm',   'unknown',    'formatted',0
>> 26,'TiC.weigh',   'unknown','unformatted',0
>> 27,'TiC.weighdn',   'unknown','unformatted',0
>> 29,'TiC.energydn','unknown','formatted',0
>> 30,'TiC.energy', 'unknown','formatted',0
>> 32,'TiC.qdmft',   'unknown',    'formatted',0
>> 34,'TiC.oubwin',   'unknown',    'formatted',0
>> 231,'TiC.dmftsym',   'unknown',    'formatted',0
>>
>> and also i have enough memory to work on wien2k.
>>
>>
>> now is this information is enough to solve that what is going wrong.
>>
>> thanks and Regards
>> ________________________________
>> From: Peter Blaha<pblaha at theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users<wien at zeus.theochem.tuwien.ac.at>
>> Sent: Sunday, January 29, 2012 11:28 PM
>> Subject: Re: [Wien] urgent help required
>>
>> We need more information:
>>
>> Is this error reproducible ? Does it occur again when you run another  scf
>> cycle (run_lapw) ?
>>
>> cat lapw1.def
>> cat lapw2.def
>>
>> ls -alsrt *vector    (or if you are using $SCRATCH:  ls -alsrt
>> $SCRATCH/*.vector )
>>
>> do you have enough disk space ( df) ?
>>
>>
>> Am 30.01.2012 07:03, schrieb arqum hashmi:
>>>
>>> Dear wien2k users ,
>>> my system is Intel(R) Xeon(R) CPU E5440 @ 2.83GHz. i used suse linux.
>>> i used ifort compiler 10.1.008 and mkl library is 10.1.0.015.
>>> i installed the wien2k version 11 succesfully.
>>> after installing succesfully, i run the example of TiC. when i run the Scf
>>> cycle it gives this error below.
>>>
>>> LAPW0 END
>>>    LAPW1 END
>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>> Image              PC        Routine            Line        Source
>>> lapw2              0812197B  Unknown              Unknown  Unknown
>>> lapw2              0809F9CF  read_vec_                  99
>>> read_vec_tmp_.F
>>> lapw2              0807FB2E  l2main_                  632  l2main_tmp_.F
>>> lapw2              0809344B  MAIN__                    564  lapw2_tmp_.F
>>> lapw2              0804A491  Unknown              Unknown  Unknown
>>> libc.so.6          5620D8AC  Unknown              Unknown  Unknown
>>> lapw2              0804A3D1  Unknown              Unknown  Unknown
>>>
>>>>      stop error
>>> please tell me why this error occured and whats its solution. i will be
>>> very thankful to you.
>>> thanks and regards
>>> arqum hashmi
>>>
>>>
>>>
>>>
>
>

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