[Wien] Still problem with CLMSUM

[L. D. Marks]

What might well be happening is that there is an array going out of bounds 
and NOT producing an error but producing garbage because it is 
overwriting something in memory. This happens, and does not always produce 
an error. Rather than recompiling everything from siteconfig I suggest that you:

a) Go to wherever you have SRC_lapw0 since this appears to be the culprit.

b) Edit (by hand) the file called "Makefile" and add at the front of the 
line that starts with "FOPT = " the options "-ftrapuv -C -traceback "

c) In this directory type
 	make ; cp lapw0 ../

d) Run your test again, just "x lapw0" from what you are saying. It will 
run a lot slower (2-3 times) but might find something.

On Wed, 22 Mar 2006, Michael Gurnett wrote:

> yes. In my case it was for GMAX larger than about 16. However, Peter ran
> the structure using a GMAX of 20 and 1,400,000 planewaves. This was using
> ifort9 + mkl8 on a Suse 9.3 P4emt system with the default
> options of siteconfig (latest version06). As I understand from Gerhard,
> the default options in siteconfig are not 100% correct (libcxa not required).
>
> Still it compiled correctly, so atleast now I know that the issue with
> d1mach.c is not a problem, and I'll just try again to see if it can handle
> the larger GMAX values.
>
>
> Michael
>
>
>
> -----Original Message-----
> From: "L. D. Marks" <L-marks at northwestern.edu>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Date: Wed, 22 Mar 2006 08:58:41 -0600 (CST)
> Subject: RE: [Wien] Still problem with CLMSUM
>
>> I seem to remember that the problem only occurred when GMAX >
>> "something".
>> Was this the case or not.
>>
>> On Wed, 22 Mar 2006, Michael Gurnett wrote:
>>
>>> Peter has now tested my struct file (ha had previously tested one
>> from
>>> Kevin). In both cases, he found no problems. Although there were no
>> errors
>>> during the compilations (atleast not mentioned in the summary), I
>> have
>>> tried to recompile the code incase the problem arose due to
>> optimisation
>>> or other.
>>>
>>> I have pretty much used the options specified by Gerhard H. Fecher's
>> notes
>>> (brilliant work by the way and should I feel be included in the
>> wien2k
>>> manual as an appendix).
>>>
>>> ----------------------
>>>
>>> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -xP
>>>
>>> current:LDFLAGS:-L/opt/intel/fce/9.0/lib
>> -L/opt/intel/mkl/8.0.1/lib/em64t
>>> -i-static -lguide_stats -lsvml -lpthread
>>> current:DPARALLEL:'-DParallel'
>>> current:R_LIBS:-L/opt/intel/mkl/8.0.1/lib/em64t -lmkl_lapack64
>> -lmkl_em64t
>>> -lguide -lguide_stats -lpthread
>>>
>>> -----------------------
>>>
>>> However, I did find one problem that occurs in the compilation (a
>>> warning). The message is "incompatible implicit declaration" this
>> refers
>>> to exit in the d1mach.c file. Could these maybe be the cause of the
>>> problems that I have been seeing.
>>>
>>> Michael
>>>
>>>
>>> _______________________________________________
>>> 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
>> 2220 N Campus Drive
>> Northwestern University
>> Evanston, IL 60201, 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
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
-----------------------------------------------