[Wien] hmsec.F:(.text+0x3057): undefined reference to `pzheevr_'

[Dr. K. C. Bhamu]

Dear Gavin

Thanks for you detailed advice. Unfortunetly is could not solve the issue,

What I did is I added  "-pthread" to linker's option and I do not see any
warning/error message.
Hope it should be fine.


regards
Bhamu






On Fri, Sep 29, 2017 at 7:13 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> composer_xe_2013.1.117 => This is update 1 of the 2013 composer xe [
> https://software.intel.com/en-us/articles/intel-fortran-
> composer-xe-2013-release-notes ].
> The MKL 11.0 update 2 release notes [ https://software.intel.com/en-
> us/articles/intel-mkl-110-release-notes ] has:
>
> ScaLAPACK
>
> Updated version to 2.0.2. New functions introduced include:
>
> P?SYEVR/P?HEEVR: MRRR (Multiple Relatively Robust Representations)
> algorithm
>
> This seems to indicate that your ifort/mkl version is barely too old.  It
> looks like update 2 of the 2013 composer xe or a newer version of the
> ifort/mkl is needed to be able to use the pzheevr function [
> http://scc.ustc.edu.cn/zlsc/tc4600/intel/2015.1.133/mkl/
> mklman/GUID-B5DEF9B1-C3B5-4D24-A776-744D282039CA.htm ].
>
> Please note: There are cases, where the old Scalapack diagonalization
> fails." => This strongly suggests that the best solution is to upgrade to a
> newer version of the Intel Fortran compiler and mkl.
>
> If you compare hmsec.F from WIEN2k 14 and 16.1 (using a program like
> WinMerge [ http://winmerge.org/ ]), you can clearly see that you most
> likely should not use the 14 version of the file in 16.1.
>
> The hmsec.F that is in the hmsec.F.gz file is the replacement file for
> WIEN2k 16.1, which is in Prof. Blaha's post at:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15213.html
>
> This file seems to be identical to the one in WIEN2k 17.1  So, you could
> also instead copy the file from WIEN2k 17.1 to 16.1, or better yet should
> be to just use WIEN2k 17.1
>
> As was previously described, the -Dold_scalapack has to be added to the
> parallel options (FPOPT) in 16.1 with the replacement file or in 17.1 if a
> ifort/mkl version  2013.1.117 or older is used.
>
> On 9/28/2017 2:25 PM, Dr. K. C. Bhamu wrote:
>
> A temperately solution what I see is:
>
> If I copy below files/modules from Wien2k_14 (not from Wien2k_16) into
> respective SRC dir and compiles I see not error or warning.
>
> Could you please confirm whether this is fine or I should not do this? If
> I should avoid this then I am waiting for your advice for a possible
> solution.
>
> *lapw1*:
>
>
> seclr4.* .
>
> lapw1_mpi
>
>
> *lapwso:*
>
> hmsec.* .
>
> lapwso_mpi
>
>
> Regards
> Bhamu
>
>
>
> On Thu, Sep 28, 2017 at 11:08 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
> wrote:
>
>> Dear Prof. Peter,
>> Below warning message is already mentioned in the mailing list some time
>> ago and I tried all possibilities but I could not fix it.
>>
>> In one of the link you advised :
>>
>> "The attached hmsec.F for lapwso contains the old and new Scalapack
>> routines.
>>
>> Add -Dold_scalapack to the parallel compiler options.
>>
>> Please note: There are cases, where the old Scalapack diagonalization
>> fails."
>>
>>
>>
>>
>>
>> hmsec.o: In function `hmsec_':
>> hmsec.F:(.text+0x3057): undefined reference to `pzheevr_'
>> hmsec.F:(.text+0x37b0): undefined reference to `pzheevr_'
>>
>>
>> Its Intel Xeon Phi coprocessors based cluster and mkl is
>> composer_xe_2013.1.117 with mpiifort and miicc
>>
>>
>> Could you please tell me how to overcome below issue?
>>
>> Kind regards
>> Bhamu
>>
>
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