Re: [Wien] Problem in NMR Calculation

2018-06-10 Thread 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 004C3E8E Unknown Unknown Unknown

nmr 004EED05 Unknown Unknown Unknown

nmr 0042FF4C get_nlo_ 18 get_nlo.f

nmr 0044B003 make_current_ 21 make_current_tmp_.F

nmr 00412A26 MAIN__ 28 nmr.f

nmr 0040367E Unknown Unknown Unknown

libc-2.26.so  149B0FF4C1C1 __libc_start_main 
Unknown Unknown


nmr 0040356A Unknown Unknown Unknown

forrtl: severe (174): SIGSEGV, segmentation fault occurred

Image PC Routine Line Source

nmr 004CD97D Unknown Unknown Unknown

libpthread-2.26.s 149B10C31150 Unknown Unknown Unknown

libiomp5.so 149B105A8184 Unknown Unknown Unknown

ld-2.26.so  149B15D44238 Unknown Unknown Unknown

libc-2.26.so  149B0FF66EC0 Unknown Unknown 
Unknown


libc-2.26.so  149B0FF66F1A Unknown Unknown 
Unknown


nmr 004C503C Unknown Unknown Unknown

nmr 004C3E8E Unknown Unknown Unknown

nmr 004EED05 Unknown Unknown Unknown

nmr 0042FF4C get_nlo_ 18 get_nlo.f

nmr 0044B003 make_current_ 21 make_current_tmp_.F

nmr 00412A26 MAIN__ 28 nmr.f

nmr 0040367E Unknown Unknown Unknown

libc-2.26.so  149B0FF4C1C1 __libc_start_main 
Unknown Unknown


nmr 0040356A 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
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[Wien] Problem in NMR Calculation

2018-06-08 Thread Arvind Kumar 
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 004C3E8E Unknown Unknown Unknown

nmr 004EED05 Unknown Unknown Unknown

nmr 0042FF4C get_nlo_ 18 get_nlo.f

nmr 0044B003 make_current_ 21 make_current_tmp_.F

nmr 00412A26 MAIN__ 28 nmr.f

nmr 0040367E Unknown Unknown Unknown

libc-2.26.so 149B0FF4C1C1 __libc_start_main Unknown Unknown

nmr 0040356A Unknown Unknown Unknown

forrtl: severe (174): SIGSEGV, segmentation fault occurred

Image PC Routine Line Source

nmr 004CD97D Unknown Unknown Unknown

libpthread-2.26.s 149B10C31150 Unknown Unknown Unknown

libiomp5.so 149B105A8184 Unknown Unknown Unknown

ld-2.26.so 149B15D44238 Unknown Unknown Unknown

libc-2.26.so 149B0FF66EC0 Unknown Unknown Unknown

libc-2.26.so 149B0FF66F1A Unknown Unknown Unknown

nmr 004C503C Unknown Unknown Unknown

nmr 004C3E8E Unknown Unknown Unknown

nmr 004EED05 Unknown Unknown Unknown

nmr 0042FF4C get_nlo_ 18 get_nlo.f

nmr 0044B003 make_current_ 21 make_current_tmp_.F

nmr 00412A26 MAIN__ 28 nmr.f

nmr 0040367E Unknown Unknown Unknown

libc-2.26.so 149B0FF4C1C1 __libc_start_main Unknown Unknown

nmr 0040356A 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