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<div class="moz-cite-prefix">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].<br>
<br>
What ifort version did you use to compile WIEN2k 16.1 (e.g., the
version should be given by terminal command: ifort -v)?<br>
<br>
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].<br>
<br>
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:<br>
<br>
DPD200363367, Fortran, SIGSEGV at runtime when compiling with -ipo
<br>
DPD200363710, Fortran, Errors doing INQUIRE, READ and WRITE in
parallel threads<br>
DPD200364274, Fortran, UDIO direct, unformatted read/write don't
call child routine, don't transfer data <br>
<br>
The following is a list of some of the things that I try when I
encounter such a problem.<br>
<br>
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).<br>
<br>
b) Try different compiler settings.<br>
- Try different optimization levels like -O0 and -O1. The
compiler can sometimes over-optimize at a high optimization level
like -O3.<br>
- 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.<br>
<br>
c) Try a different compiler<br>
- Try different versions of the ifort compiler. Sometimes one
version works and another does not.<br>
- Try a different compiler (gfortran)<br>
- 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).<br>
<br>
d) Try a different operating system (preferably one that is
officially supported by the compiler)<br>
- 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.<br>
<br>
Hope this helps and good luck.<br>
<br>
[1]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03925.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03925.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14954.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14954.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3">https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-fortran-compiler-160-for-linux-release-notes-for-intel-parallel-studio-xe-2016">https://software.intel.com/en-us/articles/intel-fortran-compiler-160-for-linux-release-notes-for-intel-parallel-studio-xe-2016</a><br>
[5]
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-fortran-compiler-170-for-linux-release-notes-for-intel-parallel-studio-xe-2017">https://software.intel.com/en-us/articles/intel-fortran-compiler-170-for-linux-release-notes-for-intel-parallel-studio-xe-2017</a><br>
[6]
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-parallel-studio-xe-2016-composer-edition-compilers-fixes-list">https://software.intel.com/en-us/articles/intel-parallel-studio-xe-2016-composer-edition-compilers-fixes-list</a><br>
[7]
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor">https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor</a><br>
[8]
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-composer-release-notes-by-version">https://software.intel.com/en-us/articles/intel-composer-release-notes-by-version</a><br>
[9]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06328.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06328.html</a><br>
<br>
On 2/14/2017 5:27 AM, Rajneesh Chaurasiya wrote:<br>
</div>
<blockquote
cite="mid:CAOsEhO_TJJN+j1k21Ac-Y9j1b4a=60_KO0Zrbt9rSjOfBDqq0Q@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>Dear Wien2k users,<br>
</div>
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<br>
<div><br>
LAPW0 END<br>
LAPW1 END<br>
forrtl: severe (39): error during read, unit 10, file
/home/IITJHOME/ambeshst/WIEN2k/GGA.vector<br>
Image PC Routine
Line Source <br>
lapw2c 000000000051C01A Unknown
Unknown Unknown<br>
lapw2c 000000000051AB95 Unknown
Unknown Unknown<br>
lapw2c 00000000004C96B6 Unknown
Unknown Unknown<br>
lapw2c 000000000047BE86 Unknown
Unknown Unknown<br>
lapw2c 000000000047B5F9 Unknown
Unknown Unknown<br>
lapw2c 000000000049FBF4 Unknown
Unknown Unknown<br>
lapw2c 0000000000466C74 read_vec_
164 read_vec_tmp_.F<br>
lapw2c 0000000000440443 l2main_
661 l2main_tmp_.F<br>
lapw2c 00000000004598DF MAIN__
716 lapw2_tmp_.F<br>
lapw2c 00000000004040AC Unknown
Unknown Unknown<br>
libc.so.6 000000344221D9C4 Unknown
Unknown Unknown<br>
lapw2c 0000000000403FB9 Unknown
Unknown Unknown<br>
<br>
<br>
</div>
<div>Can you suggest me a possible reason behind it.<br>
</div>
<div> <br>
-- <br>
<div class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">Thanks & Regards
<div>Rajneesh Chaurasiya</div>
<div>Research Scholar<br>
</div>
<div>IIT Jodhpur, India<br>
</div>
<div>Mob. No. +91-9584499697<br>
+91-7610950803<br>
</div>
</div>
</div>
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</blockquote>
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