subject:"Re\: \[Wien\] wien2k 17.1"

Re: [Wien] WIEN2k 17.1 Intel 18

2018-04-16 Thread delamora

Yundi, Gavin,

Thank you, I will try it.


Pablo


De: Wien  en nombre de Gavin Abo 

Enviado: lunes, 16 de abril de 2018 09:32:11 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] WIEN2k 17.1 Intel 18


If you use a bash shell, try in .bashrc [ 
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/775542
 ]:


source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.sh intel64


If you use a csh shell, try in .cshrc:


source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.csh 
intel64

The two scripts (ifortvars.sh and mklvarsem64t.sh) were needed for that very 
old ifort 11 version. The new ifort 18 versions, like 2018.0.128, should only 
need the one script (compilervars.sh).


Run siteconfig:


username@computername:~/Desktop$ cd $WIENROOT
username@computername:~/WIEN2k$ ./siteconfig

...
S   Specify a System
LI   Linux (Intel ifort compiler (12.0 or later)+mkl+intelmpi)) <- Use this for 
Intel 2018.0.128

O   Compiling Options (Compiler/Linker, Libraries)

For the "Current settings", the recommended options should be a good starting 
point.  So use them.

 Recommended options for system linuxifc are:
  Compiler options:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
  Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) 
-pthread
  Preprocessor flags:  '-DParallel'
  R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread

For Intel 2018.0.128, if you get a -openmp error when you compile, you likely 
have to change that to -qopenmp [ 
https://software.intel.com/en-us/articles/intel-fortran-compiler-180-for-linux-release-notes-for-intel-parallel-studio-xe-2018#qopenmp
 ] in R_LIBS of the current settings.

Current settings:
  R   R_LIBS (LAPACK+BLAS):-lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread
  X   LIBX options:-DLIBXC -I/home/username/libxc/include
  LIBXC-LIBS:  -L/home/username/libxc/lib -lxcf03 -lxc

Before running siteconfig and (re)compiling, it is assumed that libxc was 
already installed [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15254.html ].  
If libxc 3.0.0 is used then you should be good.  If you use a newer libxc 4.x 
version, then you will need to apply the libxc.patch [ 
https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ] or the fixed libxc.F 
file [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html ] 
first.

  S   Save and Quit <- Save the current compiler settings
...
R   Compile/Recompile
...
A   Compile all programs
..
Compile time errors (if any) were:
 <- If all goes 
well, there should be no error messages here.

Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

On 4/16/2018 5:17 PM, delamora wrote:

I am trying to install WIEN2k 17.1 and it requires recent intel compiler, I 
have the intel 2018.0.128

In the usersguide it says (page 221);

--

Add some thing like:
   source /opt/intel/11.0/074/bin/ifortvars.csh intel64
   source /opt/intel/11.0/074/mkl/tools/environment/mklvarsem64t.csh
to your .cshrc file (or similar statements for .bashrc).
---

I found, for the first;

 ifortvars.csh

but for

 mklvarsem64t.csh

I found

 mklvars.csh
instead.

In the "siteconfig", in the compiler options it shows, at the beginning;
 L   Linker Flags:$(FOPT) 
-L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -pthread
I search in mkl/lib and I do not see "em64t", what I see is;
 ia32
 intel64

So, what options should I use for the newer Intel package?

Saludos

Pablo
___
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

Re: [Wien] WIEN2k 17.1 Intel 18

2018-04-16 Thread Gavin Abo

If you use a bash shell, try in .bashrc [ 
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/775542 
]:



source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.sh 
intel64



If you use a csh shell, try in .cshrc:


source 
/opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.csh intel64



The two scripts (ifortvars.sh and mklvarsem64t.sh) were needed for that 
very old ifort 11 version. The new ifort 18 versions, like 2018.0.128, 
should only need the one script (compilervars.sh).



Run siteconfig:


username@computername:~/Desktop$ cd $WIENROOT
username@computername:~/WIEN2k$ ./siteconfig

...
S   Specify a System
LI   Linux (Intel ifort compiler (12.0 or later)+mkl+intelmpi)) <- Use 
this for Intel 2018.0.128


O   Compiling Options (Compiler/Linker, Libraries)

For the "Current settings", the recommended options should be a good 
starting point.  So use them.


 Recommended options for system linuxifc are:
  Compiler options:    -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
  Linker Flags:    $(FOPT) 
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread

  Preprocessor flags:  '-DParallel'
  R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread


For Intel 2018.0.128, if you get a -openmp error when you compile, you 
likely have to change that to -qopenmp [ 
https://software.intel.com/en-us/articles/intel-fortran-compiler-180-for-linux-release-notes-for-intel-parallel-studio-xe-2018#qopenmp 
] in R_LIBS of the current settings.


Current settings:
  R   R_LIBS (LAPACK+BLAS):    -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread

  X   LIBX options:    -DLIBXC -I/home/username/libxc/include
  LIBXC-LIBS:  -L/home/username/libxc/lib -lxcf03 -lxc

Before running siteconfig and (re)compiling, it is assumed that libxc 
was already installed [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15254.html 
].  If libxc 3.0.0 is used then you should be good.  If you use a newer 
libxc 4.x version, then you will need to apply the libxc.patch [ 
https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ] or the fixed 
libxc.F file [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html 
] first.


  S   Save and Quit <- Save the current compiler settings
...
R   Compile/Recompile
...
A   Compile all programs
..
Compile time errors (if any) were:
 <- If all 
goes well, there should be no error messages here.


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

On 4/16/2018 5:17 PM, delamora wrote:


I am trying to install WIEN2k 17.1 and it requires recent intel 
compiler, I have the intel 2018.0.128


In the usersguide it says (page 221);

--

Add some thing like:
               source /opt/intel/11.0/074/bin/ifortvars.csh intel64
               source 
/opt/intel/11.0/074/mkl/tools/environment/mklvarsem64t.csh

to your .cshrc file (or similar statements for .bashrc).
---

I found, for the first;

ifortvars.csh

but for

mklvarsem64t.csh

I found

mklvars.csh
instead.

In the "siteconfig", in the compiler options it shows, at the beginning;
 L   Linker Flags:    $(FOPT) 
-L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -pthread

I search in mkl/lib and I do not see "em64t", what I see is;
 ia32
 intel64

So, what options should I use for the newer Intel package?

Saludos

Pablo
___
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

Re: [Wien] wien2k 17.1 installation error on compiling lapw0

2018-01-19 Thread Gavin Abo

This may be because libxc was compiled with a different compiler (like 
gfortran) instead of with ifort, refer to the post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15222.html

Note: Instead of libxc 3.0.0, if you prefer to use the newer version of 
libxc (4.0.3) [ http://octopus-code.org/wiki/Libxc:download ], refer to: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html


On 1/19/2018 6:52 PM, tong wei wrote:

Dear All:
 I am installing wien2k 17.1 on a machine of intel E5 cpu with 
centos6.7-64bit, fortran compiler intel composer_xe_2011_sp1.11.339 
(ifort 12.1.5) and MKL libraries.
 I seems all others modules were compiled successfully except 
SRC_lapw0.    lapw0 was not generated. Please help.
Here is the error message from compile.msg. The error happened on 
compiling "inputpars.F".

==
..
..
mpif90 -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume 
buffered_io -I/opt/intel/composer_xe_2011_sp1.11.339/mkl/include -DLIBXC 
-I/usr/local/libxc-4.0.3/include  -DFFTW3 
-I/usr/local/fftw3_intel12_mpich/include  -DParallel -c inputpars.F
inputpars.F(6): error #7013: This module file was not generated by any release 
of this compiler.   [XC_F03_LIB_M]
  use xc_f03_lib_m
--^
inputpars.F(17): error #6457: This derived type name has not been declared.   
[XC_F03_FUNC_T]
  TYPE(xc_f03_func_t) :: xc_func
---^
inputpars.F(18): error #6457: This derived type name has not been declared.   
[XC_F03_FUNC_INFO_T]
  TYPE(xc_f03_func_info_t) :: xc_info
---^
inputpars.F(162): error #6404: This name does not have a type, and must have an 
explicit type.   [XC_FUNC]
  call xc_f03_func_init(xc_func,id_func_x,XC_UNPOLARIZED)


/tmp/ifortySaxfQ.i(842): catastrophic error: Too many errors, exiting
compilation aborted for inputpars.F (code 1)
make[1]: *** [inputpars.o] 错误 1
make[1]: Leaving directory `/usr/local/WIEN2k_17.1/SRC_lapw0'
make: *** [para] 错误 2


My configuration:
SYSTEm: LI   Linux (Intel ifort compiler (12.0 or later)+mkl+intelmpi))
compilers: ifort, icc
compiler and linker options:
O   Compiler options:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
  L   Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) 
-pthread
  P   Preprocessor flags   '-DParallel'
  R   R_LIBS (LAPACK+BLAS):-lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread
  X   LIBX options:-DLIBXC -I/usr/local/libxc-3.0.0/include
  LIBXC-LIBS:  -L/usr/local/libxc-3.0.0/lib -lxcf03 -lxc
 Summary of parallel settings :
         Parallel compiler  : mpif90 (***from mpich3.1 compiled by 
ifort 12.1.5 20120612)

 SCALAPACK_LIBS : -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
 FFTW_OPT   : -DFFTW3 -I/usr/local/fftw3_intel12_mpich/include 


 FFTW_LIBS  : -L/usr/local/fftw3_intel12_mpich/lib -lfftw3
 FFTW_PLIBS : -lfftw3_mpi
 ELPA_OPT   : -DELPA -I/usr/local/elpa-2015.11/include/elpa-2015.11.001/elpa 


-I/usr/local/elpa-2015.11/include/elpa-2015.11.001/modules
 ELPA_LIBS  : -lelpa -L/usr/local/elpa-2015.11/lib 
-Wl,-rpath=/usr/local/elpa-2015.11/lib
 FPOPT(par.comp.options): -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
 MPIRUN command : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

weitong...@hotmail.com


___
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


___
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

Re: [Wien] wien2k 17.1

2017-07-04 Thread Gavin Abo

Happens on Ubuntu with csh :

username@computername:~/WIEN2k$ which csh
/bin/csh
username@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  csh20110502-2ub amd64Shell with C-like syntax

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

On 7/4/2017 12:49 PM, Dr. K. C. Bhamu wrote:

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 
mailto:pbl...@theochem.tuwien.ac.at>> 
wrote:

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

Am 04.07.2017 um 17:44 schrieb Gavin Abo:

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

#!/bin/csh -fx
username@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.
username@computername:~/WIEN2k$ sed -n 1p siteconfig_lapw
#!/bin/tcsh -f
username@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

   Selection:

On 7/4/2017 7:46 AM, Peter Blaha wrote:

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.

Am 04.07.2017 um 15:17 schrieb 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

On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>
>> wrote:

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: +43-1-58801-165300 FAX:
+43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at

Re: [Wien] wien2k 17.1

2017-07-04 Thread 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 
wrote:

> 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
>
>
> Am 04.07.2017 um 17:44 schrieb Gavin Abo:
>
>> username@computername:~/WIEN2k$ sed -n 1p siteconfig_lapw
>>
>> #!/bin/csh -fx
>> username@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.
>> username@computername:~/WIEN2k$ sed -n 1p siteconfig_lapw
>> #!/bin/tcsh -f
>> username@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
>>
>>Selection:
>>
>> On 7/4/2017 7:46 AM, Peter Blaha wrote:
>>
>>> 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.
>>>
>>> Am 04.07.2017 um 15:17 schrieb 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




 On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha <
 pbl...@theochem.tuwien.ac.at >
 wrote:

 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: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.at
 WIEN2k:
 http://www.wien2k.at
 WWW: http://www.imc.tuwien.ac.at/TC_Blaha
 
 --

 ___
 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
 




 ___
 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/wi
 e...@zeus.theochem.tuwien.ac.at/index.html


>>>
>> ___
>> 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/wi
>> e...@zeus.theochem.tuwi

Re: [Wien] wien2k 17.1

2017-07-04 Thread 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


Am 04.07.2017 um 17:44 schrieb Gavin Abo:

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

#!/bin/csh -fx
username@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.
username@computername:~/WIEN2k$ sed -n 1p siteconfig_lapw
#!/bin/tcsh -f
username@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

   Selection:

On 7/4/2017 7:46 AM, Peter Blaha wrote:

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.

Am 04.07.2017 um 15:17 schrieb 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




On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> 
wrote:


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: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha

-- 


___
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





___
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






___
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


--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


___
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

Re: [Wien] wien2k 17.1

2017-07-04 Thread Gavin Abo


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

#!/bin/csh -fx
username@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.
username@computername:~/WIEN2k$ sed -n 1p siteconfig_lapw
#!/bin/tcsh -f
username@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

  Selection:

On 7/4/2017 7:46 AM, Peter Blaha wrote:

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.

Am 04.07.2017 um 15:17 schrieb 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




On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> 
wrote:


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: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha

--
___
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





___
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






___
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

Re: [Wien] wien2k 17.1

2017-07-04 Thread Peter Blaha


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.

Am 04.07.2017 um 15:17 schrieb 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




On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:


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: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha

--
___
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





___
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



--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
___
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

Re: [Wien] wien2k 17.1

2017-07-04 Thread 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




On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha 
wrote:

> 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: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
___
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

Re: [Wien] WIEN2k 17.1 Intel 18

Re: [Wien] WIEN2k 17.1 Intel 18

Re: [Wien] wien2k 17.1 installation error on compiling lapw0

Re: [Wien] wien2k 17.1

Re: [Wien] wien2k 17.1

Re: [Wien] wien2k 17.1

Re: [Wien] wien2k 17.1

Re: [Wien] wien2k 17.1

Re: [Wien] wien2k 17.1

9 matches

Site Navigation

Mail list logo

Footer information