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It looks like update 2 of the 2013 composer xe or a newer version of the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to a newer version of the Intel Fortran compiler and mkl.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 <kcbham...@gmail.com
<mailto:kcbham...@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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