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@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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html