[Wien] clmsum - still no luck

[L. D. Marks]

This is something, but not it. This is why you were getting NaN's; on line 
36 of normal.f there is a division by the charge of the PW's which is zero 
so... Check your case.clmval??

On Sat, 22 Apr 2006, Michael Gurnett wrote:

> I added -fpe0 -ftrapuv -traceback -align (I was already using -pad)
>
> Got the following now instead
>
> mixer              0000000000403CA9  Unknown               Unknown
> Unknown
> libc.so.6          0000003781C1C40F  Unknown               Unknown  Unknown
> mixer              0000000000403D6A  Unknown               Unknown  Unknown
> mixer              000000000040C614  Unknown               Unknown  Unknown
> mixer              00000000004177B9  normal_                    36  normal.f
> Image              PC                Routine            Line        Source
> forrtl: error (73): floating divide by zero
>
> The crash usually occurs in lapw0 (both single and parallel mode) so
> this is new (guessing it has to do with the new flags catching this).
> The kernel is the absolute latest fedora has to offer so no sleeping nfs
> bug (unless they reintroduced it).
>
> Michael
>
> On Sat, 2006-04-22 at 07:56 -0500, L. D. Marks wrote:
>> Some suggestions, probably useless:
>> 1) compile with -ftrapuv -fce0 -ftraceback. These should not slow things
>> down, but may reveal subtle coding problems that get hidden.
>> 2) Try both modes -cxxlib-gcc and -cxxlib-icc
>> 3) Test if you get the same problems using lapw0_mpi as with lapw0. Does
>> it also occur when running lapw0 in single remote mode?
>> 4) Add -check to the compilation options, and rerun (being patient as it
>> will take somewhat longer).
>> 5) Try adding -align -pad. I see no reason why these should have any
>> effect, but....
>> 6) Check that you don't have the asleep NFS problem. This one is like a
>> trojan in that it does not obviously show itself.
>>
>> On Sat, 22 Apr 2006, Michael Gurnett wrote:
>>
>>> I've been trying now for some time to get this problem of the zero
>>> columns to be fixed, without any luck
>>>
>>> I've tried the default setting as you recommended Peter, but I have to
>>> remove the static-libcxa switch as that would not compile (but this is
>>> not required if I understand Gerhard correctly). So with all other
>>> setting exactly as default I compile using fce 9.0 and mkl 8.0.1 (have
>>> tried both cc and icc for the c compiler) on fedora 4. This compiles
>>> fine but the problem is their. In fact for every type of compile I have
>>> done that has compiled with zero errors, the problem has been the same.
>>> I've just downloaded the wien2k executables to see what they do, but I'm
>>> guessing that these are compiled for 32 bit and I know they are going to
>>> be slow if they work.
>>>
>>> Kevin, did you ever get your code to recompile and work properly?
>>>
>>> Really hope someone can help me with this
>>>
>>> Michael
>>>
>>>
>>> _______________________________________________
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>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>> Note: if you have an old email address for me, please note that "nwu" has
>> been changed to "northwestern".
>> -----------------------------------------------
>> Laurence Marks
>> Department of Materials Science and Engineering
>> MSE Rm 2036 Cook Hall
>> 2225 N Campus Drive
>> Northwestern University
>> Evanston, IL 60208, USA
>> Tel: (847) 491-3996 Fax: (847) 491-7820
>> email: L-marks at northwestern dot edu
>> http://www.numis.northwestern.edu
>> -----------------------------------------------
>>
>> _______________________________________________
>> 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
>

Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
-----------------------------------------------