[Wien] Wien2k_16.1

[Gavin Abo]

To me, it seems that the error could likely be due to a buggy Intel 
compiler version.  Which is something the WIEN2k community knows about 
from past experience. For example, the post [1].

What ifort version did you use to compile WIEN2k 16.1 (e.g., the version 
should be given by terminal command: ifort -v)?

As mentioned before, recently [2], you don't want to use ifort version 
16.0.3 as it is known to have a serious bug that could cause such an 
error, and Intel recommends according to DPD200411901 [3] to use ifort 
version 16.0.4 (update 4) [4] or the initial releases of 17.0.0 or 
17.0.1 [5].

If you happen to be using an ifort version 15.x just before 16.0.0, 
perhaps there is also segmentation fault and reading and writing file 
issues as in the fixes list [6] there are things like:

DPD200363367, Fortran, SIGSEGV at runtime when compiling with -ipo
DPD200363710, Fortran, Errors doing INQUIRE, READ and WRITE in parallel 
threads
DPD200364274, Fortran, UDIO direct, unformatted read/write don't call 
child routine, don't transfer data

The following is a list of some of the things that I try when I 
encounter such a problem.

a) Backup the effected executable (lapw2c) in your $WIENROOT directory 
that you compiled and try replacing it with the one from the executables 
package (WIEN2k_16.1_executables.tar.gz).

b) Try different compiler settings.
     - Try different optimization levels like -O0 and -O1.  The compiler 
can sometimes over-optimize at a high optimization level like -O3.
     - Try to compile against static libraries instead of dynamic 
libraries, or vice versa.   Intel link advisor [7] can help you change 
the compiler settings between static and dynamic linking.

c) Try a different compiler
     - Try different versions of the ifort compiler.  Sometimes one 
version works and another does not.
     - Try a different compiler (gfortran)
     - Try 32 bit compiler instead of 64 bit.  Not recommended to do 
this on 64 bit system unless you have to.  I have a 64 bit laptop, and I 
could only get Wien2k working on it by creating a 32 bit executable 
instead of 64 bit.  However, this is likely only because it has an 
unusual processor (a PlayStation processor instead of a typical Intel 
one like a Core 2 or Intel i8).

d) Try a different operating system (preferably one that is officially 
supported by the compiler)
     - If you see the System Requirements section in the Intel release 
notes [8] for your ifort version, you will likely see that Intel tests 
and official supports their ifort compiler on operating systems such as 
Ubuntu and Red Hat.  For example, Scientific Linux is not in the list, 
but others have Wien2k working with it [9].  Though, there is always the 
slight chance that the operating system and ifort compiler might not 
work well together when they are not official tested together.

Hope this helps and good luck.

[1] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03925.html
[2] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14954.html
[3] 
https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3
[4] 
https://software.intel.com/en-us/articles/intel-fortran-compiler-160-for-linux-release-notes-for-intel-parallel-studio-xe-2016
[5] 
https://software.intel.com/en-us/articles/intel-fortran-compiler-170-for-linux-release-notes-for-intel-parallel-studio-xe-2017
[6] 
https://software.intel.com/en-us/articles/intel-parallel-studio-xe-2016-composer-edition-compilers-fixes-list
[7] https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
[8] 
https://software.intel.com/en-us/articles/intel-composer-release-notes-by-version
[9] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06328.html

On 2/14/2017 5:27 AM, Rajneesh Chaurasiya wrote:
> Dear Wien2k users,
>  I have optimized one perovskite based material in the past using 
> wien2k_13 version and also computed properties but when i ran the same 
> case.struct file using wien2k_16.1 version under the same environment 
> then it gives error like
>
> LAPW0 END
>  LAPW1 END
> forrtl: severe (39): error during read, unit 10, file 
> /home/IITJHOME/ambeshst/WIEN2k/GGA.vector
> Image              PC                Routine Line        Source
> lapw2c             000000000051C01A  Unknown Unknown  Unknown
> lapw2c             000000000051AB95  Unknown Unknown  Unknown
> lapw2c             00000000004C96B6  Unknown Unknown  Unknown
> lapw2c             000000000047BE86  Unknown Unknown  Unknown
> lapw2c             000000000047B5F9  Unknown Unknown  Unknown
> lapw2c             000000000049FBF4  Unknown Unknown  Unknown
> lapw2c             0000000000466C74  read_vec_ 164  read_vec_tmp_.F
> lapw2c             0000000000440443  l2main_ 661  l2main_tmp_.F
> lapw2c             00000000004598DF  MAIN__ 716  lapw2_tmp_.F
> lapw2c             00000000004040AC  Unknown Unknown  Unknown
> libc.so.6          000000344221D9C4  Unknown Unknown  Unknown
> lapw2c             0000000000403FB9  Unknown Unknown  Unknown
>
>
> Can you suggest me a possible reason behind it.
>
> -- 
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>               +91-7610950803
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170214/f39d5de1/attachment.html>