Re: [Wien] Hi calculation elastic constants of hexagonal structure error

2016-12-10 Thread Gavin Abo 
Looks basically the same as the kgen error in the post at: 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05507.html


As derived from that post, a problem probably occurred and was ignored 
earlier during the execution of the elastic program (I didn't try to 
deduce which one [e.g., IRelast: 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf 
(section 8.8 on page 147 in the WIEN2k 14.2 usersguide) or ElaStic: 
http://exciting-code.org/elastic ]).


The end-of-file during read error message seems to indicate that there 
is incomplete data in your KZnSb-Wurtz-GGA.struct in directory 
/home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/.


Did you check KZnSb-Wurtz-GGA.struct?  Is it empty when it should not 
be?  After copying KZnSb-Wurtz-GGA.struct to another location while in a 
KZnSb-Wurtz-GGA folder, did it pass the struct file checks during 
init_lapw (x nn, x sgroup, x symmetry) without any errors?


The Line column in the diagnostic output has just Unknown.  The lack of 
a line number might indicate that the program was not compiled with 
-traceback.  If you did not compile with -traceback, recompiling with 
-traceback might give line number and source file information in the 
diagnostic output [ https://software.intel.com/en-us/node/694535 ].  You 
might be able to use that information to help narrow down which data in 
the struct file is incomplete or missing.


On 12/10/2016 9:12 AM, guendouz nadin wrote:

inversion is NOT present
>input files for lapw1c/2c prepared, no inversion present(14:36:47)
next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file 
/home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/KZnSb-Wurtz-GGA.struct

ImagePCRoutineLineSource
kgen004895AEUnknownUnknownUnknown
kgen00488046UnknownUnknownUnknown
kgen004634C2UnknownUnknownUnknown
kgen00451B0C UnknownUnknownUnknown
kgen0045102CUnknownUnknownUnknown
kgen0041DB30UnknownUnknownUnknown
kgen00402DCAUnknownUnknownUnknown
kgen0040276CUnknownUnknownUnknown
libc.so.62B41B76E6B05UnknownUnknownUnknown
kgen00402669UnknownUnknownUnknown
n stop error n
cp: cannot stat ‘KZnSb-Wurtz-GGA.clmsum’: No such file or directory
new_super.clmsum not present, no extrapolation in this cycle
starting parallel dstart at Fri Dec9 14:36:47 EET 2016
 .machine0 : processors
running dstart in single mode
ERROR IN STRUCT FILE READ
**dstart crashed!
cat: No match.
0.020u 0.012s 0:00.07 42.8%0+0k 0+56io 0pf+0w
error: command/home/nadin/Wien14/dstartpara -c dstart.deffailed
no KZnSb-Wurtz-GGA.clmsum(_old) file found, which is necessary for lapw0 !
>stop error
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Re: [Wien] Hi calculation elastic constants of hexagonal structure error

2016-12-10 Thread delamora 
So what is your question???

You should present the problem, then explain what happened and at the end try 
to ask the question.

Here you present only what came out in the screen and you expect that people 
will decipher it.


Pablo


De: Wien  en nombre de guendouz nadin 

Enviado: sábado, 10 de diciembre de 2016 10:12:09 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Hi calculation elastic constants of hexagonal structure error

inversion is NOT present
>   input files for lapw1c/2c prepared, no inversion present   (14:36:47)
 next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file 
/home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/KZnSb-Wurtz-GGA.struct

Image  PCRoutineLineSource
kgen   004895AE  Unknown   Unknown  Unknown
kgen   00488046  Unknown   Unknown  Unknown
kgen   004634C2  Unknown   Unknown  Unknown
kgen   00451B0C  Unknown   Unknown  Unknown
kgen   0045102C  Unknown   Unknown  Unknown
kgen   0041DB30  Unknown   Unknown  Unknown
kgen   00402DCA  Unknown   Unknown  Unknown
kgen   0040276C  Unknown   Unknown  Unknown
libc.so.6  2B41B76E6B05  Unknown   Unknown  Unknown
kgen   00402669  Unknown   Unknown  Unknown
 n stop error n
cp: cannot stat 'KZnSb-Wurtz-GGA.clmsum': No such file or directory
new_super.clmsum not present, no extrapolation in this cycle
starting parallel dstart at Fri Dec  9 14:36:47 EET 2016
 .machine0 : processors
running dstart in single mode
ERROR IN STRUCT FILE READ
**  dstart crashed!
cat: No match.
0.020u 0.012s 0:00.07 42.8%0+0k 0+56io 0pf+0w
error: command   /home/nadin/Wien14/dstartpara -c dstart.def   failed
no KZnSb-Wurtz-GGA.clmsum(_old) file found, which is necessary for lapw0 !

>   stop error
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[Wien] Hi calculation elastic constants of hexagonal structure error

2016-12-10 Thread guendouz nadin 
inversion is NOT present >   input files forlapw1c/2c prepared, no inversion 
present   (14:36:47)   next is kgen forrtl: severe (24): end-of-file during 
read, unit 20, file 
/home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/KZnSb-Wurtz-GGA.struct
 Image  PC    Routine    Line    Source 
    kgen       004895AE  Unknown   Unknown  
Unknownkgen  00488046  Unknown   Unknown  
Unknownkgen  004634C2  Unknown   Unknown  
Unknownkgen  00451B0C  Unknown   Unknown  
Unknownkgen  0045102C  Unknown   Unknown  
Unknownkgen  0041DB30  Unknown   Unknown  
Unknownkgen  00402DCA  Unknown   Unknown  
Unknownkgen  0040276C  Unknown   Unknown  
Unknownlibc.so.6 2B41B76E6B05  Unknown   Unknown  
Unknownkgen  00402669  Unknown   Unknown  
Unknown n stop error n cp: cannot stat ‘KZnSb-Wurtz-GGA.clmsum’: No such file 
or directorynew_super.clmsum not present, no extrapolation in this 
cyclestarting parallel dstart at Fri Dec 9 14:36:47 EET 2016 .machine0 
: processorsrunning dstart in single modeERROR IN STRUCT FILE READ**  dstart 
crashed!cat: No match.0.020u 0.012s 0:00.07 42.8%    0+0k0+56io 
0pf+0werror: command   /home/nadin/Wien14/dstartpara-c dstart.def   failedno 
KZnSb-Wurtz-GGA.clmsum(_old) file found, which is necessary forlapw0 ! >   stop 
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