[Wien] lapw2 message

Tue Mar 23 03:18:20 CET 2004

Dear Griselda,
	Possibly, I got the same problem with you when I run the parallel
program. First, I am trying to modify those perl files whose job is in
charge of data retrieving and storing.

Exec/para.pl
$umps = qx( cd $DIR;cp  $infile . );
./SRC_templates/case.struct
It seems we need to change the case.struct in the following email content on
the wien2k forum.

Dear Prof. Blaha

          I again downloaded 03 version today and recompiled on AIX. 
SUMPARA still gives the same error. 

Segmentation fault (core dumped)
**  LAPW2 crashed!

there are no other error files/content  produced that I can report to you.

I checked the terminal output it shows:

__________________________________________________________________________
STOP  LAPW2 END
1525-097 A READ statement using decimal base input found the invalid digit 
':' in the input file.
 The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 
':' in the input file.
 The program will recover by assuming a zero in its place.
cp: .in.tmp: A file or directory in the path name does not exist.
rm: .in.tmp: A file or directory in the path name does not exist.
rm: .in.tmp1: A file or directory in the path name does not exist.
_____________________________

It is a new case with case.struct
changed to 03 format by 100atomfix_struct case.struct and rest of
the execution by 03 scripts and executable. sumpara executable is produced
without any error(I checked compile.msg file).

If you wish to check whether I have wrong struct file I can send it to 
your personal ID.Pl. let me know.but I am sure as the struct file
is consistent with the format you mentioned in one of your last mail.
same case with 02 has no problem at all.

I tested sumpara of 02 version for the above case instead of 
sumpara  of 03. now sumpara is executed smoothly(I could complete 4 
iteration):

:log file:

Tue Jan 28 11:42:48 CST 2003> (x) lapw0 -p
Tue Jan 28 11:43:14 CST 2003> (x) lapw1 -c -up -p
Tue Jan 28 11:43:52 CST 2003> (x) lapw1 -c -dn -p
Tue Jan 28 11:44:29 CST 2003> (x) lapw2 -c -up -p
Tue Jan 28 11:44:38 CST 2003> (x) sumpara -up -d
Tue Jan 28 11:44:38 CST 2003> (x) sumpara_vresp -up -d
Tue Jan 28 11:44:38 CST 2003> (x) lapw2 -c -dn -p
Tue Jan 28 11:44:47 CST 2003> (x) sumpara -dn -d
Tue Jan 28 11:44:47 CST 2003> (x) sumpara_vresp -dn -d
Tue Jan 28 11:44:47 CST 2003> (x) lcore -up
Tue Jan 28 11:44:47 CST 2003> (x) lcore -dn
Tue Jan 28 11:44:48 CST 2003> (x) mixer
_______________________________________

but the terminal output has the message and no error:

____________________________________
STOP  CORE  END
1525-097 A READ statement using decimal base input found the invalid digit 
':' in the input file.
 The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 
':' in the input file.
STOP  MIXER END
in cycle 4    ETEST: 50060.0807925000000000   CTEST: 1.2151623
hup: Command not found.
STOP  LAPW0 END
________________________

I checked in the case.scf file. the Atom lables are 001 instead of 01.

Pl let me know what could be wrong?

Regards
Sahu

The following is my error message:
Calculating TiC in /home/zjdong/wien2k/TiC
on hpcpower.hku.hk

    start 	(Tue Mar 23 00:28:21 HKT 2004) with lapw0 (20/20 to go)
>   lapw0 -p	(00:28:21) starting parallel lapw0 at Tue Mar 23 00:28:21
HKT 2004
--------
running lapw0 in single mode
5.070u 0.050s 0:05.14 99.6%	0+0k 0+0io 2709pf+0w
>   lapw1  -p 	(00:28:26) starting parallel lapw1 at Tue Mar 23 00:28:27
HKT 2004
->  starting parallel LAPW1 jobs at Tue Mar 23 00:28:27 HKT 2004
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
     localhost(51) 3.290u 0.360s 0:03.70 98.6%	0+0k 0+0io 405pf+0w
     localhost(51) 3.440u 0.260s 0:03.67 100.8%	0+0k 0+0io 405pf+0w
   Summary of lapw1para:
   localhost	 k=102	 user=6.73	 wallclock=7.37
6.760u 0.800s 0:07.34 102.9%	0+0k 0+0io 17672pf+0w
>   lapw2 -p	(00:28:34) running LAPW2 in parallel mode
Segmentation fault
**  LAPW2 crashed!
0.030u 0.060s 0:00.07 128.5%	0+0k 0+0io 5310pf+0w

>   stop error
------------------------------------------------
David Zhang Jing Dong
Semiconductor Physics Lab, 
G13, Chong Yuet Ming Physics Building
Deparment of Physics, The University of Hong Kong
Pokfulam Rd, Hong Kong SAR
Tel: 852 2859 2358 (O)
Fax: 852 2859 8972 (O)

-----Original Message-----
From: wien-admin at zeus.theochem.tuwien.ac.at
[mailto:wien-admin at zeus.theochem.tuwien.ac.at] On Behalf Of Griselda Garcia
Sent: Tuesday, March 23, 2004 3:39 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] lapw2 message

Dear WIEN users,

I am getting the following error in a Fe afm calculation (the program 
does not stop):

FORTRAN STOP LAPW0 END
FORTRAN STOP LAPW1 END
FORTRAN STOP LAPW2 END

Input/Output Error 148: Invalid character

In Procedure: main program
At Line: 365

Statement: Formatted READ
Unit: Internal File
Record Number: 1

Current I/O Buffer:

:GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5
!

End of diagnostics

FORTRAN STOP CORE END
FORTRAN STOP CORE END
FORTRAN STOP MIXER END
in cycle 5 ETEST: 2.7098960000000000 CTEST: .8187655

Could you advice me how may I fix it?

Thanks in advance!

Griselda

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