[Wien] Problem in NMR Calculation

[Gavin Abo]

I'm not too familiar with NMR calculations.  I suspect that a non-zero 
nmr_q0.vector should be written by the "x_nmr -mode lapw1".  Does 
nmr_q0.vector have a zero or non-zero file size (file size should be 
given in the output for example of the terminal command: ls -l 
/home/arvind/WIEN2k/CoFe/nmr_q0/nmr_q0.vector).

What ifort version are you using (ifort version should be for example 
the output of the terminal command: ifort -v)?  The "end-of-file during 
read" error could possibly be from the I/O handling changes that Intel 
has been making with their recent 2016/2017/2018 compilers to improve 
compliance with the more recent Fortran specifications:

https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17332.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17317.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html

Since there may not be an Intel Fortran bug fix list for the 2018 
compilers, it may be hard to tell if Intel is resolving any possible I/O 
file issues with their latest 2018 compilers:

https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/714857

On 6/8/2018 7:18 AM, Arvind Kumar wrote:
>
> Dear Prof. Blaha and Wien2k users,
>
> I want to do NMR calculation on CoFe alloy so that I have made 
> following steps one by one:
>
> 1) run scf calculations (completed)
> 2) *x_nmr in which following steps have completed*
> i) x_nmr -mode in1 (completed)
> ii) x_nmr -mode lapw1 (completed)
> iii) x_nmr -mode lapw2 (completed)
> iv) x_nmr -mode lcore (completed)
> *But I got the error in fifth command "x_nmr -mode current" which is 
> as below:*
> *
> *
>
> EXECUTING: /home/arvind/Wien2K/nmr -case CoFe -mode current -green 
> -scratch ./ -noco
>
>
> forrtl: severe (24): end-of-file during read, unit 11, file 
> /home/arvind/WIEN2k/CoFe/nmr_q0/nmr_q0.vector
>
> Image PC Routine Line Source
>
> nmr 00000000004C3E8E Unknown Unknown Unknown
>
> nmr 00000000004EED05 Unknown Unknown Unknown
>
> nmr 000000000042FF4C get_nlo_ 18 get_nlo.f
>
> nmr 000000000044B003 make_current_ 21 make_current_tmp_.F
>
> nmr 0000000000412A26 MAIN__ 28 nmr.f
>
> nmr 000000000040367E Unknown Unknown Unknown
>
> libc-2.26.so <http://libc-2.26.so> 0000149B0FF4C1C1 __libc_start_main 
> Unknown Unknown
>
> nmr 000000000040356A Unknown Unknown Unknown
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>
> Image PC Routine Line Source
>
> nmr 00000000004CD97D Unknown Unknown Unknown
>
> libpthread-2.26.s 0000149B10C31150 Unknown Unknown Unknown
>
> libiomp5.so 0000149B105A8184 Unknown Unknown Unknown
>
> ld-2.26.so <http://ld-2.26.so> 0000149B15D44238 Unknown Unknown Unknown
>
> libc-2.26.so <http://libc-2.26.so> 0000149B0FF66EC0 Unknown Unknown 
> Unknown
>
> libc-2.26.so <http://libc-2.26.so> 0000149B0FF66F1A Unknown Unknown 
> Unknown
>
> nmr 00000000004C503C Unknown Unknown Unknown
>
> nmr 00000000004C3E8E Unknown Unknown Unknown
>
> nmr 00000000004EED05 Unknown Unknown Unknown
>
> nmr 000000000042FF4C get_nlo_ 18 get_nlo.f
>
> nmr 000000000044B003 make_current_ 21 make_current_tmp_.F
>
> nmr 0000000000412A26 MAIN__ 28 nmr.f
>
> nmr 000000000040367E Unknown Unknown Unknown
>
> libc-2.26.so <http://libc-2.26.so> 0000149B0FF4C1C1 __libc_start_main 
> Unknown Unknown
>
> nmr 000000000040356A Unknown Unknown Unknown
>
>
> stop error
>
> arvind at arvind-HP-Laptop-15-bs0xx:~/WIEN2k/CoFe$
>
>
> I am running these calculation by Wien2k 17.1 version compiled in HP 
> laptop having 8GB RAM and 1 TB harddisk with mkl library with ifort+ 
> cc compiler.
>
>
> Please suggest me accordingly.
>
>
> Thansk & Regards,
>
>
>
> -- 
> Dr. Arvind Kumar
> Assistant Professor
> Department of Physics
> Atma Ram Sanatan Dharma College
> (University of Delhi)
> Dhaula Kuan, New Delhi-110021
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