Those gfortran warnings have been seen in symmetry [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17396.html
] and dstart [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17389.html
], which if I recall correctly were resolved by the fixes seen on the
updated page [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ]:
VERSION_18.1: 1.6.2018
SRC_dstart: fix of zamt initialization
SRC_symmetry: setting yvec,zvec=0
From the above, you can see that uninitialized variables in the code
tend to be the cause of those type of warnings. Apparently, ifort
either handles them better (or ignores the issue).
It is not surprising and perhaps expected that those warnings might
appear in more programs than just lapw0. As I mentioned before, WIEN2k
compiled with gfortran is less vetted and less maintained by the
developers [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18018.html
]. I suppose that is one drawback of using that free compiler. Though,
I suppose Intel's recent 2016 or newer ifort compiler standardization
changes breaking some of the WIEN2k code is perhaps not better in some
cases [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17542.html
]. So, pick your poison.
As mentioned on stackoverflow page at the link in the previous post at
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17385.html ,
I think the statement there describes well the meaning of those warning
messages:
They can be a "hint about numerical problems in your code, but it is not
an error per se."
Adding "-ffpe-summary=none" to the compiler settings might suppress that
warning message when compiling with gfortran. However, I don't recommend
doing that as it might suppress other more important warnings/errors.
Someday in the future, 'maybe' the WIEN2k code could be reprogrammed to
remove that warning message (which I think would be the proper way to
remove that message).
In summary, unless you can fix the code yourself to remove the error,
you would have the ignore them and continue on with your calculation
unless it results in something absurdly wrong.
P.S., Pavel has been good at gfortran debugging and resolving those,
which has been quite appreciated. Though, I believe he is a user (not
developer) less obligated to help fix such problems.
On 10/23/2018 2:27 PM, Ashwani Kumar wrote:
thank you, Program compiled successfully withour any error. I tried to
remove manually but still some error occurred, Followed Mr. Gavin's
method (from previous thread) for LIBXC link to R_LIBS. Done
successfully. But while running an example of TiC (to check everything
is fine), STDOUT file shows warning message (for lapw0 and lapw2) but
program executed without error. I checked makefile, makefile.orig (and
makefile.orig_14 also for lapw0) and found nothing suspicious.
**********************************************************************************
in cycle 9 ETEST: .0000154200000000 CTEST: .0009143
STOP LAPW0 END
Note: The following floating-point exceptions are signalling:
IEEE_DENORMAL
STOP LAPW1 END
STOP LAPW2 END
Note: The following floating-point exceptions are signalling:
IEEE_DENORMAL
STOP CORE END
Note: The following floating-point exceptions are signalling:
IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP MIXER END
ec cc and fc_conv 1 0 1
in cycle 10 ETEST: .0000051000000000 CTEST: .0005302
STOP LAPW0 END
Note: The following floating-point exceptions are signalling:
IEEE_DENORMAL
STOP LAPW1 END
STOP LAPW2 END
Note: The following floating-point exceptions are signalling:
IEEE_DENORMAL
STOP CORE END
Note: The following floating-point exceptions are signalling:
IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP MIXER END
ec cc and fc_conv 1 0 1
in cycle 11 ETEST: .0000031500000000 CTEST: .0000970
STOP LAPW0 END
Note: The following floating-point exceptions are signalling:
IEEE_DENORMAL
STOP LAPW1 END
STOP LAPW2 END
Note: The following floating-point exceptions are signalling:
IEEE_DENORMAL
STOP CORE END
Note: The following floating-point exceptions are signalling:
IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP MIXER END
ec cc and fc_conv 1 1 1
> stop
******************************************************************************************************************
Please make me understand why the warning message appearing.
thanks
Ashwani Kumar
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