[Wien] wien2k parallel, lapw crashed

[Gavin Abo]

Some additional comments:

There is "WIEN2k_16.1" in your snapshot.  What Fortran compiler did you 
use to build WIEN2k.  If you used an ifort 2016, 2017, or 2018 version, 
it is known that there can potentially be file I/O issues when WIEN2k is 
compiled with them [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html 
].  There are code fixes for the 2016/2017/2018 compilers and other bugs 
that existed in the 16.1 version.  To get these codes fixes, you need to 
use WIEN2k 17.1 and apply the fixes given in the mailing list archive [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html 
].

The snapshot looks like it is just your case.dayfile (cat *.dayfile).

In the case directory for your parallel calculation, is there any 
additional more detailed error messages(s) in ...

error files:

cat *.error

dot files files like .time* and .stdout* [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13598.html 
]:

cat .time*
cat .stdout*

standard output and error:

a) If you used run_lapw directly in the terminal, this is the output 
displayed in the terminal window.

or

b) If you used a job script, this is the standard output (-o), standard 
error (-e), or a combined output/error (-j) file that you specified in 
your job submission or job script [ 
https://wikis.nyu.edu/display/NYUHPC/Copy+of+Tutorial+-+Submitting+a+job+using+qsub 
].

For example, if you called the output and error files:

std.log
error.log

Then, also check to see if they contain any other error messages:

cat *.log

As Lyudmila hinted at, since your calculation fails in the lapw2 step of 
cycle 1, the crash could also be caused by another problem first 
occurring in one of the previous steps of your calculation:

init_lapw <- Could be caused by a problem in input files like the struct 
file or .inX.  In particular, you may want to check case.in2(c) since it 
is crashing in lapw2.  Check the contents of the output files that are 
listed in "Table 4.1: Input and output files of init programs" on page 
35 of the WIEN2k 17.1 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].
lapw0
lapw1 <- For lapw0 and lapw1, also check the contents of the output 
files that are listed in "Table 4.3: Input and output files of main 
programs in an SCF cycle" on page 36 in the usersguide (such as for 
errors, warnings, and strange output (NaN, stars ***).

Hope that helps and good luck.

On 4/24/2018 2:17 PM, Lyudmila Dobysheva wrote:
> 24 Apr 2018, 13:04 +04:00 from Ashwani Kumar <ashwani.ism at gmail.com>:
>> Please help me to understand what could be the reason for lapw crash.
> Nobody can help you as you have not sent information: struct file, input files .inX, dayfile, error files...
>
>> snapshot is attached with this mail.
> Better send such information as text, not picture.
>
> Best wishes,
> Lyudmila Dobysheva