[Wien] lapw1 divide by zero error

[vielmaj at onid.orst.edu]

I tried removing the "-DINTEL_VML" and it now the scf cycle works just  
fine.  Should I leave it like this, or should I re-compile the whole  
thing without "-DINTEL_VML".  Or should I do something different.

Thanks,

Jason

Quoting Laurence Marks <L-marks at northwestern.edu>:

> The changes you made "should" not matter, since you changed the
> complex version and TiC (and line 384) are for the real version. Two
> thoughts:
>
> a) Download a clean version of SRC_lapw1 from the website, unzip/untar
> it and do a sdiff of hamilt.F to ensure that you have changed nothing
> else by mistake.
>
> b) Remove "-DINTEL_VML" from your compilation options (just for lapw1)
> and recompile then test. If this works then you have a bad libsvml
> and/or incompatible versions/ifort or similar. You might be picking up
> the version from mkl rather than ifort, check the order in the linking
> or how you are setting up, e.g. via sourcing the sh/csh compiler
> scripts.
>
> If neither of these helps, I would suspect something wrong in your
> input files -- try one of the other examples.
>
> N.B., I assume that you have turned on some debug options for initial
> testing, which is wise but you will want to remove them later.
>
> On Thu, Oct 27, 2011 at 5:34 PM,  <vielmaj at onid.orst.edu> wrote:
>> Hello,
>>
>> I am getting a divide by zero error in the lapw1 routines.
>>
>> I compiled with the ifort 10 and mkl 9 compilers.  To compile completely
>> with no errors, I had to make the following changes n SRC_lapw1/hamilt.F
>> program below for me using an older compiler.
>>
>> ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved :
>> vzcis_)
>> ! Either upgrade the libraries (ifort+mkl) or:
>> ! Comment the line below and uncomment the other ones.
>> ! Uncomment also all other lines above where   help_tmpcos occurs
>>
>> !!_COMPLEX         call vzcis(j_end(ihelp),help1,help_exp)
>> !_COMPLEX         call vdcos(j_end(ihelp),help1,help_tmpcos)
>> !_COMPLEX         call vdsin(j_end(ihelp),help1,help_tmpsin)
>> !_COMPLEX         do j = 1, j_end(ihelp)
>> !_COMPLEX            help_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j))
>> !_COMPLEX         end do
>>
>> #these three lines below are also in hamilt.F that were uncommented
>> !_COMPLEX      deallocate( help_tmpcos, help_tmpsin )
>> !_COMPLEX      DOUBLE PRECISION, allocatable ::   help_tmpsin(:),
>> help_tmpcos(:)
>> !_COMPLEX      allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) )
>>
>> Once I run the TiC example, I get this error.
>>
>> hup: Command not found.
>> Invalid null command.
>>  LAPW0 END
>> Invalid null command.
>> forrtl: severe (71): integer divide by zero
>> Image              PC                Routine            Line        Source
>> lapw1              000000000049B8F2  Unknown               Unknown  Unknown
>> lapw1              000000000049BAF0  Unknown               Unknown  Unknown
>> lapw1              00000000004932D4  Unknown               Unknown  Unknown
>> lapw1              000000000042D547  hamilt_                   384
>>  hamilt_tmp_.F
>> lapw1              000000000041CC99  calkpt_                   156
>>  calkpt_tmp_.F
>> lapw1              000000000044A312  MAIN__                     61
>>  lapw1_tmp_.F
>> lapw1              0000000000413B4E  Unknown               Unknown  Unknown
>> libc.so.6          00002B735713A30D  Unknown               Unknown  Unknown
>> lapw1              0000000000413A69  Unknown               Unknown  Unknown
>>
>>>  stop error
>>
>>
>> It links to the following line in the hamilt.F program.
>>
>> !_REAL            call vdcos(j_end(ihelp),help1,help_cos)
>>
>> Thanks for you help,
>>
>> Jason Vielma
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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