[Wien] wien2k 17.1

[Dr. K. C. Bhamu]

Thank you Prof. Peter for the new version,

./siteconfig_lapw give me the error on the terminal without any output:
*Word too long.*

How to short out this issue?

Regards
Bhamu

Dear wien2k users,
A new version of wien2k has been released and is available for download.
Wien2k_17.1 contains all known bug fixes and in addition several new
features and enhancements (see http://www.wien2k.at/reg_user/updates).
In particular there is a new non-local van der Waals module and a new
version of the mixer.
Best regards
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: [phone] FAX: [phone]
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi

[Gavin Abo]

***@computername:~/WIEN2k$ sed -n 1p siteconfig_lapw

#!/bin/csh -fx
***@computername:~/WIEN2k$ ./siteconfig
unalias rm
set name = ./siteconfig
set bin = .
if ! ( -d . ) set bin = .
cd .
set bin = `pwd`
pwd
alias define_installdate date >$bin/WIEN2k_INSTALLDATE
alias wait echo "";echo " Press RETURN to continue"; set yn = ($<)
Word too long.
***@computername:~/WIEN2k$ sed -n 1p siteconfig_lapw
#!/bin/tcsh -f
***@computername:~/WIEN2k$ ./siteconfig



*********************************************************
* W I E N *
* site configuration *
*********************************************************

Last configuration: Tue Jul 4 09:32:59 MDT 2017
Wien Version: WIEN2k_17.1 (Release 30/6/2017)
System: unknown


S Specify a System
C Specify Compiler
O Compiling Options (Compiler/Linker, Libraries)
P Configure Parallel Execution
D Dimension Parameters
R Compile/Recompile
U Update a package
L Perl Path (if not in /usr/bin/perl)
T Temp Path

Q Quit

Put -fx in the first line of siteconfig and rerun.
You will get a long debugging output.
eventually try
#!/bin/tcsh -f in the first line.

Post by Dr. K. C. Bhamu
Thank you Prof. Peter for the new version,
*Word too long.*
How to short out this issue?
Regards
Bhamu
On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha
Dear wien2k users,
A new version of wien2k has been released and is available for download.
Wien2k_17.1 contains all known bug fixes and in addition several new
features and enhancements (see http://www.wien2k.at/reg_user/updates
<http://www.wien2k.at/reg_user/updates>).
In particular there is a new non-local van der Waals module and a
new version of the mixer.
Best regards
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: [phone] FAX: [phone]
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
<http://www.imc.tuwien.ac.at/TC_Blaha>
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
_______________________________________________
Wien mailing list
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Dr. K. C. Bhamu]

Dear Sir,

I just changed "#!/bin/tcsh -f" in first line on ./siteconfigure_lapw and
everything went perfect on my Laptop.

Sincerely
Bhamu

It is hard to debug for me, since I cannot reproduce the problem.
The problem is probably the alias update_makefiles, which spans over
more than 20 lines.
csh --version yileds for me: tcsh 6.18.01
Somewhere in the internet there is a hint that pre 6.15 versions may be
limited to 1024 characters
Please check your version.
You may also test the hypothesis of a length problem by editing
siteconfig_lapw and removing all blanks at the beginning of the lines
spanning the alias command. The alias should then be less than 1024
character.
Regards

Post by Gavin Abo
#!/bin/csh -fx
unalias rm
set name = ./siteconfig
set bin = .
if ! ( -d . ) set bin = .
cd .
set bin = `pwd`
pwd
alias define_installdate date >$bin/WIEN2k_INSTALLDATE
alias wait echo "";echo " Press RETURN to continue"; set yn = ($<)
Word too long.
#!/bin/tcsh -f
*********************************************************
* W I E N *
* site configuration *
*********************************************************
Last configuration: Tue Jul 4 09:32:59 MDT 2017
Wien Version: WIEN2k_17.1 (Release 30/6/2017)
System: unknown
S Specify a System
C Specify Compiler
O Compiling Options (Compiler/Linker, Libraries)
P Configure Parallel Execution
D Dimension Parameters
R Compile/Recompile
U Update a package
L Perl Path (if not in /usr/bin/perl)
T Temp Path
Q Quit

Put -fx in the first line of siteconfig and rerun.
You will get a long debugging output.
eventually try
#!/bin/tcsh -f in the first line.

Post by Dr. K. C. Bhamu
Thank you Prof. Peter for the new version,
*Word too long.*
How to short out this issue?
Regards
Bhamu
On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha <
Dear wien2k users,
A new version of wien2k has been released and is available for download.
Wien2k_17.1 contains all known bug fixes and in addition several new
features and enhancements (see http://www.wien2k.at/reg_user/
updates
<http://www.wien2k.at/reg_user/updates>).
In particular there is a new non-local van der Waals module and a
new version of the mixer.
Best regards
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: [phone] FAX: [phone]
http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
<http://www.imc.tuwien.ac.at/TC_Blaha>
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
ien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
_______________________________________________
Wien mailing list
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi

_______________________________________________
Wien mailing list
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SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi

--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: [phone] FAX: [phone]
WWW: http://www.imc.tuwien.ac.at/tc_blaha------------------------
-------------------------------------------------
_______________________________________________
Wien mailing list
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi

[Gavin Abo]

Happens on Ubuntu with csh :

***@computername:~/WIEN2k$ which csh
/bin/csh
***@computername:~/WIEN2k$ dpkg -l csh
Desired=Unknown/Install/Remove/Purge/Hold
|
Status=Not/Inst/Conf-files/Unpacked/halF-conf/Half-inst/trig-aWait/Trig-pend
|/ Err?=(none)/Reinst-required (Status,Err: uppercase=bad)
||/ Name Version Architecture Description
+++-==============-============-============-=================================
ii csh 20110502-2ub amd64 Shell with C-like syntax

It seems to work fine after switching the first line in siteconfig_lapw
to tcsh.

Post by Dr. K. C. Bhamu
Dear Sir,
I just changed "#!/bin/tcsh -f" in first line on ./siteconfigure_lapw
and everything went perfect on my Laptop.
Sincerely
Bhamu
On Wed, Jul 5, 2017 at 12:01 AM, Peter Blaha
It is hard to debug for me, since I cannot reproduce the problem.
The problem is probably the alias update_makefiles, which spans
over more than 20 lines.
csh --version yileds for me: tcsh 6.18.01
Somewhere in the internet there is a hint that pre 6.15 versions
may be limited to 1024 characters
Please check your version.
You may also test the hypothesis of a length problem by editing
siteconfig_lapw and removing all blanks at the beginning of the
lines spanning the alias command. The alias should then be less
than 1024 character.
Regards
#!/bin/csh -fx
unalias rm
set name = ./siteconfig
set bin = .
if ! ( -d . ) set bin = .
cd .
set bin = `pwd`
pwd
alias define_installdate date >$bin/WIEN2k_INSTALLDATE
alias wait echo "";echo " Press RETURN to continue"; set yn = ($<)
Word too long.
#!/bin/tcsh -f
*********************************************************
* W I E N *
* site configuration *
*********************************************************
Last configuration: Tue Jul 4 09:32:59 MDT 2017
Wien Version: WIEN2k_17.1 (Release 30/6/2017)
System: unknown
S Specify a System
C Specify Compiler
O Compiling Options (Compiler/Linker, Libraries)
P Configure Parallel Execution
D Dimension Parameters
R Compile/Recompile
U Update a package
L Perl Path (if not in /usr/bin/perl)
T Temp Path
Q Quit
Put -fx in the first line of siteconfig and rerun.
You will get a long debugging output.
eventually try
#!/bin/tcsh -f in the first line.
Thank you Prof. Peter for the new version,
./siteconfig_lapw give me the error on the terminal
*Word too long.*
How to short out this issue?
Regards
Bhamu
On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha
Dear wien2k users,
A new version of wien2k has been released and is
available for download.
Wien2k_17.1 contains all known bug fixes and in
addition several new
features and enhancements (see
http://www.wien2k.at/reg_user/updates
<http://www.wien2k.at/reg_user/updates>
<http://www.wien2k.at/reg_user/updates
<http://www.wien2k.at/reg_user/updates>>).
In particular there is a new non-local van der
Waals module and a
new version of the mixer.
Best regards
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU
Vienna, A-1060 Vienna
[phone]
http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
<http://www.imc.tuwien.ac.at/TC_Blaha>
<http://www.imc.tuwien.ac.at/TC_Blaha
<http://www.imc.tuwien.ac.at/TC_Blaha>>
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>>
_______________________________________________
Wien mailing list
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<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
_______________________________________________
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<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: [phone] FAX: [phone]
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
<http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------->
_______________________________________________
Wien mailing list
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
_______________________________________________
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[Fecher, Gerhard]

This issue probably appeared already in older versions, here I found it with the latest 17.1

When trying to use clmextrapol_lapw in a optimize job for a spin polarized case with SO, it fails.
(note using dstart up/dn instead of clmextrapol works without problems)

I used Fe as simple test case (all other things are running fine, including optimisation for non-spinpolarised, non-spinpolarised with SO, and spin polarized non-SO cases)
(quantisation tested along 001 and 111)

the optimisation job crashed with:
...
DSTART ENDS
0.288u 0.005s 0:00.29 96.5% 0+0k 0+248io 0pf+0w
forrtl: severe (24): end-of-file during read, unit 12, file /home/fecher/Bands_Work/Wien2k/test/test/old.clmsum
Image PC Routine Line Source
clmaddsub 000000000040B453 Unknown Unknown Unknown
clmaddsub 000000000042762A Unknown Unknown Unknown
clmaddsub 0000000000403DC0 MAIN__ 224 clmaddsub.f
clmaddsub 0000000000402B1E Unknown Unknown Unknown
libc-2.22.so 00002B2A534006E5 __libc_start_main Unknown Unknown
clmaddsub 0000000000402A29 Unknown Unknown Unknown
0.000u 0.004s 0:00.00 0.0% 0+0k 0+168io 0pf+0w
error: command /home/fecher/FortranWork/Wien2k/clmaddsub clmaddsub.def failed
clmextrapol_lapw has generated a new test.clmsum
...
and similar for up/dn

it seems clmextrapol has problems with the clm files produced by the -so switch

If using a converged case, it appears already at the beginning
if using everything from scratch (clm from dstart directly after initialisation) it appears when optimize job is starting the 2nd structure (as expected, indeed)



Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-***@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [***@theochem.tuwien.ac.at]
Gesendet: Dienstag, 4. Juli 2017 13:59
An: A Mailing list for WIEN2k users
Betreff: [Wien] wien2k 17.1

Dear wien2k users,

A new version of wien2k has been released and is available for download.

Wien2k_17.1 contains all known bug fixes and in addition several new
features and enhancements (see http://www.wien2k.at/reg_user/updates).

In particular there is a new non-local van der Waals module and a new
version of the mixer.

Best regards
--

P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: [phone] FAX: [phone]
Email: ***@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
***@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/***@zeus.theochem.tuwien.ac.at/index.html