Re: [Wien] compilation problem

[Peter Blaha]

I think you made everything ok.
You are limited by the memory access (50GB/s with DDR4-3200 memory).

The most recent Intel processors support DDR5 RAM, which boosts the 
memory access from 50 to 77 GB/s. They should be significantly faster 
under full load.


Fast memory is more important than clock frequency.

Am 27.11.2021 um 06:37 schrieb SANDEEP ARORA:

Core i7-11800H


--
--
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
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[Wien] compilation problem

[SANDEEP ARORA]

Dear wien2k user
i have installed the wien2k 21.1 in a laptop with following
configuration
CPU: 8-Core 11th Gen Intel Core i7-11800H (-MT MCP-) speed/min/max:
4265/800/4600 MHz Kernel: 5.11.0-40-generic x86_64
Up: 1h 28m Mem: 2414.9/15743.8 MiB (15.3%) Storage: 953.87 GiB (5.2% used)
Procs: 335 Shell: bash 5.0.17 inxi: 3.0.38
with intel one api compiler without any compile time error.
on testing calculations with test_case, the following results are obtained

OMP_NUM_THREADS=1
18.195u 0.306s 0:18.52 99.8% 0+0k 0+37840io 1pf+0w
test_case.output1:   TIME HAMILT (CPU)  = 2.3, HNS = 1.8, HORB
= 0.0, DIAG =14.1, SYNC = 0.0
test_case.output1:   TIME HAMILT (WALL) = 2.3, HNS = 1.8, HORB
= 0.0, DIAG =14.1, SYNC = 0.0

OMP_NUM_THREADS=2
LAPW1 END
20.108u 0.367s 0:10.35 197.6% 0+0k 1064+37824io 9pf+0w

grep HORB *output1*
test_case.output1:   TIME HAMILT (CPU)  = 2.5, HNS = 2.3, HORB
= 0.0, DIAG =15.4, SYNC = 0.0
test_case.output1:   TIME HAMILT (WALL) = 1.3, HNS = 1.1, HORB
= 0.0, DIAG = 7.7, SYNC = 0.0

OMP_NUM_THREADS=4
27.836u 0.527s 0:07.26 390.4% 0+0k 0+37824io 1pf+0w

TIME HAMILT (CPU)  = 3.3, HNS = 4.0, HORB = 0.0, DIAG =
 20.7, SYNC = 0.0
   TIME HAMILT (WALL) = 0.8, HNS = 1.0, HORB = 0.0, DIAG =
5.2, SYNC = 0.0

  OMP_NUM_THREADS=8
   46.376u 0.964s 0:06.13 772.1% 0+0k 64752+37824io 457pf+0w

   test_case.output1:   TIME HAMILT (CPU)  = 5.7, HNS =
8.0, HORB = 0.0, DIAG =33.1, SYNC = 0.0
test_case.output1:   TIME HAMILT (WALL) = 0.7, HNS = 1.0, HORB
= 0.0, DIAG = 4.1, SYNC = 0.0



with k-point parallelization
localhost k=2 user=39.923 wallclock=40.6
40.132u 0.797s 0:21.70 188.5% 0+0k 1344+65888io 15pf+0w


ocalhost k=4 user=99.881 wallclock=101.23
100.227u 1.461s 0:26.86 378.5% 0+0k 0+121024io 5pf+0w

localhost k=8 user=357.058 wallclock=360.6
357.865u 3.802s 0:47.47 761.8% 0+0k 0+230608io 10pf+0w




I want to know why there is almost the same speed with k-point
parallelization and omp (5.93 s/k-point vs 6.13s/k-pont). is it due to my
hardware limitations or i have done something wrong during compilation.
wien2k_options file is attached herewith.

Thanks
Sandeep Arora


WIEN2k_OPTIONS
Description: Binary data
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Re: [Wien] Compilation problem due to not able to find path for mkl libraries

[shamik chakrabarti]

Dear wien2k users,

 Our problem is solved. There is an error of
"space" in R_LIBS option.

Thanks for your responses.

with regards,


On Thu, Feb 13, 2014 at 12:12 PM, shamik chakrabarti wrote:

> Dear wien2k users,
>
>Thanks for your response. But still we have not able to solve the
> problem.We are using recent version of compiler consists of both fortran
> and mkl library: Composer_xe_2013_Sp1.1.106. We are using Red-Hat linux. We
> are installing wien2k 13 and have set the following options:
>
> FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback -assume buffered_io
> LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread
> DPARALLEL:'-DParallel'
> R_LIBS:-L/opt/intel/composer_xe_2013_sp1.1.106/mkl/lib/intel64-lmkl_intel_lp64
> -lmkl_intel_thread -lmkl_core -lpthread
>
> we have set the proper path of ifort and mkl in .bash_profile and in
> ld.so.conf. Compiler has been installed properly and we also have already
> done ldconfig.
>
> The error during compilation has came in this form:
> ld: can not find lmkl_intel_lp64.
>
> Looking forward to your response.
>
> with regards,
>
>
>
>
> On Thu, Feb 13, 2014 at 4:49 AM, Gavin Abo  wrote:
>
>> If I search the net, I can find a linux library "-lpthread" and a mkl
>> thread library "-lmkl_intel_thread".
>>
>> However, I cannot find a mkl thread library called "lmkl_lpthread.so" or
>> "-lmkl_lpthread".  These libraries might not exist.
>>
>>
>> On 2/12/2014 3:40 PM, Peter Blaha wrote:
>>
>>> The message looks to me as if you have missed the "-" sign in front of
>>> the
>>>  -lmkl_lpthread  statement in your linker or R_LIB line.
>>>
>>> We are trying to install wien2k version 13 in our system. During
 compilation we are getting stuck due to an error message:

 *ld: can not able to find lmkl_lpthread.so*

 we have taken the following measure but get no success so far:
 (1) checked the correctness of mkl library path in .bash_profile
 directory
 (2) have done "ldconfig" once
 (3) have converted "pthread" to "lpthread" in linker flag options

 I know that these are basically OS based questions rather than of
 problems regarding wien2k itself, but if still there will be any
 response that will be helpful for us.

 Thanks in advance.

 with regards,

 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics & Meteorology
 Material Processing & Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA

>>>
>> ___
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>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
>> wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] Compilation problem due to not able to find path for mkl libraries

[shamik chakrabarti]

Dear wien2k users,

   Thanks for your response. But still we have not able to solve the
problem.We are using recent version of compiler consists of both fortran
and mkl library: Composer_xe_2013_Sp1.1.106. We are using Red-Hat linux. We
are installing wien2k 13 and have set the following options:

FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback -assume buffered_io
LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread
DPARALLEL:'-DParallel'
R_LIBS:-L/opt/intel/composer_xe_2013_sp1.1.106/mkl/lib/intel64-lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -lpthread

we have set the proper path of ifort and mkl in .bash_profile and in
ld.so.conf. Compiler has been installed properly and we also have already
done ldconfig.

The error during compilation has came in this form:
ld: can not find lmkl_intel_lp64.

Looking forward to your response.

with regards,




On Thu, Feb 13, 2014 at 4:49 AM, Gavin Abo  wrote:

> If I search the net, I can find a linux library "-lpthread" and a mkl
> thread library "-lmkl_intel_thread".
>
> However, I cannot find a mkl thread library called "lmkl_lpthread.so" or
> "-lmkl_lpthread".  These libraries might not exist.
>
>
> On 2/12/2014 3:40 PM, Peter Blaha wrote:
>
>> The message looks to me as if you have missed the "-" sign in front of the
>>  -lmkl_lpthread  statement in your linker or R_LIB line.
>>
>> We are trying to install wien2k version 13 in our system. During
>>> compilation we are getting stuck due to an error message:
>>>
>>> *ld: can not able to find lmkl_lpthread.so*
>>>
>>> we have taken the following measure but get no success so far:
>>> (1) checked the correctness of mkl library path in .bash_profile
>>> directory
>>> (2) have done "ldconfig" once
>>> (3) have converted "pthread" to "lpthread" in linker flag options
>>>
>>> I know that these are basically OS based questions rather than of
>>> problems regarding wien2k itself, but if still there will be any
>>> response that will be helpful for us.
>>>
>>> Thanks in advance.
>>>
>>> with regards,
>>>
>>> --
>>> Shamik Chakrabarti
>>> Senior Research Fellow
>>> Dept. of Physics & Meteorology
>>> Material Processing & Solid State Ionics Lab
>>> IIT Kharagpur
>>> Kharagpur 721302
>>> INDIA
>>>
>>
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> wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] Compilation problem due to not able to find path for mkl libraries

[Gavin Abo]

If I search the net, I can find a linux library "-lpthread" and a mkl 
thread library "-lmkl_intel_thread".


However, I cannot find a mkl thread library called "lmkl_lpthread.so" or 
"-lmkl_lpthread".  These libraries might not exist.


On 2/12/2014 3:40 PM, Peter Blaha wrote:
The message looks to me as if you have missed the "-" sign in front of 
the

 -lmkl_lpthread  statement in your linker or R_LIB line.


   We are trying to install wien2k version 13 in our system. During
compilation we are getting stuck due to an error message:

*ld: can not able to find lmkl_lpthread.so*

we have taken the following measure but get no success so far:
(1) checked the correctness of mkl library path in .bash_profile 
directory

(2) have done "ldconfig" once
(3) have converted "pthread" to "lpthread" in linker flag options

I know that these are basically OS based questions rather than of
problems regarding wien2k itself, but if still there will be any
response that will be helpful for us.

Thanks in advance.

with regards,

--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA


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Re: [Wien] Compilation problem due to not able to find path for mkl libraries

[Peter Blaha]

The message looks to me as if you have missed the "-" sign in front of the
 -lmkl_lpthread  statement in your linker or R_LIB line.




   We are trying to install wien2k version 13 in our system. During
compilation we are getting stuck due to an error message:

*ld: can not able to find lmkl_lpthread.so*

we have taken the following measure but get no success so far:
(1) checked the correctness of mkl library path in .bash_profile directory
(2) have done "ldconfig" once
(3) have converted "pthread" to "lpthread" in linker flag options

I know that these are basically OS based questions rather than of
problems regarding wien2k itself, but if still there will be any
response that will be helpful for us.

Thanks in advance.

with regards,

--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA


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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] Compilation problem due to not able to find path for mkl libraries

[Gavin Abo]

Excellent description, but I would suggest replacing ifortvars.sh (for 
only ifort) with compilervars.sh (for ifort+mkl).



The standard method is to (before compilation) do

source COMPOSER_PATH/bin/ifortvars.sh CPUTYPE

where COMPOSER_PATH is where you put the compiler, and CPUTYPE is
either intel64 or ia32

For COMPOSER_PATH you can use the generic such as /opt/intel/composer
(which links to the latest version installed) or a specific.

On my cluster one would do.

source /opt/intel/composer_xe_2013.5.192/bin/ifortvars.sh intel64


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Re: [Wien] Compilation problem due to not able to find path for mkl libraries

[Laurence Marks]

The standard method is to (before compilation) do

source COMPOSER_PATH/bin/ifortvars.sh CPUTYPE

where COMPOSER_PATH is where you put the compiler, and CPUTYPE is
either intel64 or ia32

For COMPOSER_PATH you can use the generic such as /opt/intel/composer
(which links to the latest version installed) or a specific.

On my cluster one would do.

source /opt/intel/composer_xe_2013.5.192/bin/ifortvars.sh intel64

N.B., ldconfig does not do anything unless you edit /etc/ld.so.conf or
(better) /etc/ld.so.conf.d/XXX.conf

On Wed, Feb 12, 2014 at 8:26 AM, susanta mohanta  wrote:
> try with these options. it may work.
>
> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -O1 -traceback
>
>
> current:LDFLAGS:$(FOPT)
> -L/opt/intel/composerxe-2011.3.174/compiler/lib/intel64 -shared-intel -lsvml
> -openmp -lpthread
>
> current:DPARALLEL:'-DParallel'
>
> current:R_LIBS:-L/opt/intel/composerxe-2011.3.174/mkl/lib/intel64 -lmkl_rt
> -lsvml -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lm
>
>
>
>
> On Wed, Feb 12, 2014 at 5:41 PM, shamik chakrabarti 
> wrote:
>>
>> Dear Wien2k users,
>>
>>   We are trying to install wien2k version 13 in our system. During
>> compilation we are getting stuck due to an error message:
>>
>> ld: can not able to find lmkl_lpthread.so
>>
>> we have taken the following measure but get no success so far:
>> (1) checked the correctness of mkl library path in .bash_profile directory
>> (2) have done "ldconfig" once
>> (3) have converted "pthread" to "lpthread" in linker flag options
>>
>> I know that these are basically OS based questions rather than of problems
>> regarding wien2k itself, but if still there will be any response that will
>> be helpful for us.
>>
>> Thanks in advance.
>>
>> with regards,
>>
>> --
>> Shamik Chakrabarti
>> Senior Research Fellow
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>> ___
>> 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
>>
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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Re: [Wien] Compilation problem due to not able to find path for mkl libraries

[susanta mohanta]

try with these options. it may work.

 current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -O1 -traceback


current:LDFLAGS:$(FOPT)
-L/opt/intel/composerxe-2011.3.174/compiler/lib/intel64 -shared-intel
-lsvml -openmp -lpthread

current:DPARALLEL:'-DParallel'

current:R_LIBS:-L/opt/intel/composerxe-2011.3.174/mkl/lib/intel64 -lmkl_rt
-lsvml -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lm



On Wed, Feb 12, 2014 at 5:41 PM, shamik chakrabarti wrote:

> Dear Wien2k users,
>
>   We are trying to install wien2k version 13 in our system. During
> compilation we are getting stuck due to an error message:
>
> *ld: can not able to find lmkl_lpthread.so*
>
> we have taken the following measure but get no success so far:
> (1) checked the correctness of mkl library path in .bash_profile directory
> (2) have done "ldconfig" once
> (3) have converted "pthread" to "lpthread" in linker flag options
>
> I know that these are basically OS based questions rather than of problems
> regarding wien2k itself, but if still there will be any response that will
> be helpful for us.
>
> Thanks in advance.
>
> with regards,
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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[Wien] Compilation problem due to not able to find path for mkl libraries

[shamik chakrabarti]

Dear Wien2k users,

  We are trying to install wien2k version 13 in our system. During
compilation we are getting stuck due to an error message:

*ld: can not able to find lmkl_lpthread.so*

we have taken the following measure but get no success so far:
(1) checked the correctness of mkl library path in .bash_profile directory
(2) have done "ldconfig" once
(3) have converted "pthread" to "lpthread" in linker flag options

I know that these are basically OS based questions rather than of problems
regarding wien2k itself, but if still there will be any response that will
be helpful for us.

Thanks in advance.

with regards,

-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] compilation problem

[Jameson Maibam]

Choose I for the compiling option, download the attatched file for licence.
?
Good luck

Jameson
 


 From: AJAY SINGH VERMA 
To: wien zeus  
Sent: Tuesday, 7 August 2012 11:14 AM
Subject: [Wien] compilation problem
  

 
sir 
as? i have 12.1 version of compiler but it doesn't come? in the option 
 I??? Linux (Intel ifort 12.0 compiler + mkl )
 J??? Linux (Intel ifort 9 or 10 compiler + mkl 9.0 )
 K??? Linux (Intel ifort 11.0 compiler + mkl )
 K1?? Linux (Intel ifort 11.1 compiler + mkl )
 A??? AIX
 V??? Linux (gfortran compiler + gotolib)
 G??? GENERIC (should work on any platform)
 L??? Linux (PGI compiler)
 P??? Linux (Pathscale compiler)
 W??? Linux (G95 compiler + gotolib)
 S??? SGI (Origin)??? 
 S1?? SGI Altix 350/3000 with Intel 7.1 compiler)
 U??? SUN 
 L1?? Linux (Lahey LF97 compiler)
 M??? Mac?? (mac g4 + absoft compiler)
and i select the I this is i think wrong 
but
to correct? it i change the linker flag and the libraries...
will u plzz tell me that which libraries are of the very much importance i.e we 
can skip to write others in R option.
thank u 
ajay  
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[Wien] compilation problem

[AJAY SINGH VERMA]

sir 
as  i have 12.1 version of compiler but it doesn't come  in the option 
 ILinux (Intel ifort 12.0 compiler + mkl )
 JLinux (Intel ifort 9 or 10 compiler + mkl 9.0 )
 KLinux (Intel ifort 11.0 compiler + mkl )
 K1   Linux (Intel ifort 11.1 compiler + mkl )
 AAIX
 VLinux (gfortran compiler + gotolib)
 GGENERIC (should work on any platform)
 LLinux (PGI compiler)
 PLinux (Pathscale compiler)
 WLinux (G95 compiler + gotolib)
 SSGI (Origin)
 S1   SGI Altix 350/3000 with Intel 7.1 compiler)
 USUN 
 L1   Linux (Lahey LF97 compiler)
 MMac   (mac g4 + absoft compiler)
and i select the I this is i think wrong 
but
to correct  it i change the linker flag and the libraries...
will u plzz tell me that which libraries are of the very much importance i.e we 
can skip to write others in R option.
thank u 
ajay  
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URL: 

[Wien] compilation problem

[Fecher, Gerhard]

?



Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Jameson Maibam 
[j.maibam_official at yahoo.com]
Gesendet: Dienstag, 7. August 2012 08:03
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] compilation problem

Choose I for the compiling option, download the attatched file for licence.

Good luck

Jameson

From: AJAY SINGH VERMA 
To: wien zeus 
Sent: Tuesday, 7 August 2012 11:14 AM
Subject: [Wien] compilation problem

sir
as  i have 12.1 version of compiler but it doesn't come  in the option
 ILinux (Intel ifort 12.0 compiler + mkl )
 JLinux (Intel ifort 9 or 10 compiler + mkl 9.0 )
 KLinux (Intel ifort 11.0 compiler + mkl )
 K1   Linux (Intel ifort 11.1 compiler + mkl )
 AAIX
 VLinux (gfortran compiler + gotolib)
 GGENERIC (should work on any platform)
 LLinux (PGI compiler)
 PLinux (Pathscale compiler)
 WLinux (G95 compiler + gotolib)
 SSGI (Origin)
 S1   SGI Altix 350/3000 with Intel 7.1 compiler)
 USUN
 L1   Linux (Lahey LF97 compiler)
 MMac   (mac g4 + absoft compiler)
and i select the I this is i think wrong
but
to correct  it i change the linker flag and the libraries...
will u plzz tell me that which libraries are of the very much importance i.e we 
can skip to write others in R option.
thank u
ajay

___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] compilation problem for the installation of wien2k

[Laurence Marks]

Please read the file compile.msg for the specifics of the errors. I expect
that you have not specified the mkl libraries correctly. Please check the
mailing list, particularly the Intel linking guide page.

Note, if you do not provide more information, nobody can help you. Also,
you should try and help yourself, that is how you learn.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Feb 6, 2012 8:07 PM, "Madhav Ghimire"  wrote:
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[Wien] compilation problem for the installation of wien2k

[Madhav Ghimire]

Dear Wien users,
I have installed centos 6 in my pc and successfully installed the fortran
compiler as /opt/intel/composer_xe_2011_sp1/bin/ifort. But then when I
tried to install wien2k 11.1 version or less, it shows 27 errors in various
steps of lapw and others. Is there any specific reason why the compilation
to wien2k is not possible or something else.
Could anyone help me to solve this problem. I will be very grateful to you
all.
*For your information,
the .bash_profile I have used is;*
# .bash_profile

# Get the aliases and functions
if [ -f ~/.bashrc ]; then
. ~/.bashrc
fi

# User specific environment and startup programs

PATH=$PATH:$HOME/bin
PATH="/opt/intel/composerxe-2011.5.220/bin/intel64/":${PATH}
#PATH="/opt/intel/composerxe-2011.5.220/bin/intel64/":${PATH}
export PATH
MANPATH="/opt/intel/composerxe-2011.5.220/man/en_US/man1:${MANPATH}"
export PATH
LD_LIBRARY_PATH="/opt/intel/composerxe-2011.5.220/compiler/lib/intel64/":$LD_LIBRARY_PATH
LD_LIBRARY_PATH="/opt/intel/composerxe-2011.5.220/mkl/lib/intel64/":$LD_LIBRARY_PATH
export LD_LIBRARY_PATH
INCLUDE="/opt/intel/composerxe-2011.5.220/mkl/include/":$INCLUDE
export INCLUDE
INTEL_LICENSE_FILE="/opt/intel/licenses"
export INTEL_LICENSE_FILE
*and my PC is i5 HP-laptop and workstation.*

Regards
-- 
M. P. Ghimire
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[Wien] compilation problem for the installation of wien2k

[Ramkumar Thapa]

Dear MPG,
We will start with Dibya's i5 machine. I will get back to you with
suggestions later  ok.
Prof.R.K.Thapa
Mizoram University
Aizawl INDIA
===

2012/2/7 Madhav Ghimire 

> Dear Wien users,
> I have installed centos 6 in my pc and successfully installed the fortran
> compiler as /opt/intel/composer_xe_2011_sp1/bin/ifort. But then when I
> tried to install wien2k 11.1 version or less, it shows 27 errors in various
> steps of lapw and others. Is there any specific reason why the compilation
> to wien2k is not possible or something else.
> Could anyone help me to solve this problem. I will be very grateful to you
> all.
> *For your information,
> the .bash_profile I have used is;*
> # .bash_profile
>
> # Get the aliases and functions
> if [ -f ~/.bashrc ]; then
> . ~/.bashrc
> fi
>
> # User specific environment and startup programs
>
> PATH=$PATH:$HOME/bin
> PATH="/opt/intel/composerxe-2011.5.220/bin/intel64/":${PATH}
> #PATH="/opt/intel/composerxe-2011.5.220/bin/intel64/":${PATH}
> export PATH
> MANPATH="/opt/intel/composerxe-2011.5.220/man/en_US/man1:${MANPATH}"
> export PATH
>
> LD_LIBRARY_PATH="/opt/intel/composerxe-2011.5.220/compiler/lib/intel64/":$LD_LIBRARY_PATH
>
> LD_LIBRARY_PATH="/opt/intel/composerxe-2011.5.220/mkl/lib/intel64/":$LD_LIBRARY_PATH
> export LD_LIBRARY_PATH
> INCLUDE="/opt/intel/composerxe-2011.5.220/mkl/include/":$INCLUDE
> export INCLUDE
> INTEL_LICENSE_FILE="/opt/intel/licenses"
> export INTEL_LICENSE_FILE
> *and my PC is i5 HP-laptop and workstation.*
>
> Regards
> --
> M. P. Ghimire
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] compilation problem for the installation of wien2k

[Laurence Marks]

Please read the file compile.msg for the specifics of the errors. I expect
that you have not specified the mkl libraries correctly. Please check the
mailing list, particularly the Intel linking guide page.

Note, if you do not provide more information, nobody can help you. Also,
you should try and help yourself, that is how you learn.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Feb 6, 2012 8:07 PM, "Madhav Ghimire"  wrote:

> Dear Wien users,
> I have installed centos 6 in my pc and successfully installed the fortran
> compiler as /opt/intel/composer_xe_2011_sp1/bin/ifort. But then when I
> tried to install wien2k 11.1 version or less, it shows 27 errors in various
> steps of lapw and others. Is there any specific reason why the compilation
> to wien2k is not possible or something else.
> Could anyone help me to solve this problem. I will be very grateful to you
> all.
> *For your information,
> the .bash_profile I have used is;*
> # .bash_profile
>
> # Get the aliases and functions
> if [ -f ~/.bashrc ]; then
> . ~/.bashrc
> fi
>
> # User specific environment and startup programs
>
> PATH=$PATH:$HOME/bin
> PATH="/opt/intel/composerxe-2011.5.220/bin/intel64/":${PATH}
> #PATH="/opt/intel/composerxe-2011.5.220/bin/intel64/":${PATH}
> export PATH
> MANPATH="/opt/intel/composerxe-2011.5.220/man/en_US/man1:${MANPATH}"
> export PATH
>
> LD_LIBRARY_PATH="/opt/intel/composerxe-2011.5.220/compiler/lib/intel64/":$LD_LIBRARY_PATH
>
> LD_LIBRARY_PATH="/opt/intel/composerxe-2011.5.220/mkl/lib/intel64/":$LD_LIBRARY_PATH
> export LD_LIBRARY_PATH
> INCLUDE="/opt/intel/composerxe-2011.5.220/mkl/include/":$INCLUDE
> export INCLUDE
> INTEL_LICENSE_FILE="/opt/intel/licenses"
> export INTEL_LICENSE_FILE
> *and my PC is i5 HP-laptop and workstation.*
>
> Regards
> --
> M. P. Ghimire
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] Compilation problem of lapw0_mpi(fftw)

[Hiroki Takahashi]

Dear Maxim Rakitin,

Thank you for your nice advice. I compiled fftw again according
to your option, then compilation of WIEN was successfully
completed.


Regards
---
Hiroki Takahashi
hiroki_takahashi at mitsui-kinzoku.co.jp
Mitsui Mining & Smelting Co., Ltd.
---


On Tue, 26 Oct 2010 13:53:54 +0600
Maxim Rakitin  wrote:

> Dear Hiroki Takahashi,
> 
> Have you performed configure/make/make install with ifort compiler?
> It seems that you don't have appropriate libraries after installation of 
> the fftw suite. I used the following command to configure it:
> 
> ./configure --prefix=$HOME/lib/fftw2 LDFLAGS=-L/share/mpi/mvapich/lib 
> CC=icc FC=ifort F77=ifort --enable-mpi
> 
> Try to reinstall fftw and recompile lapw0. I hope that will help you.
> 
> Best regards,
> - Maxim Rakitin
> 
> 
> 26.10.2010 13:45, Hiroki Takahashi ?:
> > Dear WIEN2k Users,
> >
> > I am trying to install WIEN2k_10.1 on a cluster computer. But I
> > got an error in compiling lapw0_mpi. The error message is :
> >
> >
> > -
> > mpif90 -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP -DParallel -c 
> > W2kinit.F
> > mpif90 -o lapw0_mpi cputim.o modules.o reallocate.o ainv.o am05_xscss.o 
> > b88.o blyp.o brj
> > *---*
> > zfft3d.o  W2kutils.o W2kinit.o -L/opt/intel/fce/9.1.052/lib -i-static
> > -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread
> > -L/opt/intel/mkl/10.0.2.018/lib/em64t -Bstatic -lmkl_scala
> > pack -lmkl_blacs_lp64 -lmkl_blacs_ilp64 -lmkl_lapack -lmkl_em64t
> > -lguide -Bdynamic -lpth read -L/usr/local/fftw/lib -lfftw_mpi
> > -lfftw -L/usr/local/mpich-1.2.7/lib -lmpich
> > fftw_para.o(.text+0x7c): In function `exec_fftw_para_':
> > : undefined reference to `fftwnd_f77_mpi_'
> > fftw_para.o(.text+0xba): In function `exec_fftw_para_':
> > : undefined reference to `fftwnd_f77_mpi_'
> > fftw_para.o(.text+0xf5): In function `init_fftw_para_':
> > : undefined reference to `fftw3d_f77_mpi_create_plan_'
> > fftw_para.o(.text+0x11d): In function `init_fftw_para_':
> > : undefined reference to `fftw3d_f77_mpi_create_plan_'
> > fftw_para.o(.text+0x143): In function `init_fftw_para_':
> > : undefined reference to `fftwnd_f77_mpi_local_sizes_'
> > make[1]: *** [lapw0_mpi] Error 1
> > make[1]: Leaving directory `/usr/local/WIEN2k_10/SRC_lapw0'
> > make: *** [para] Error 2
> > (END)
> > -
> >
> > os:Redhat Linux
> > ifort:9.1.052
> > mkl:10.0.2.018
> > mpich1.2.7
> > fftw2.1.5 (with --enable-mpi switch)
> >
> > My Makefile option is :
> > FC = ifort
> > MPF = mpif90
> > CC = cc
> > FOPT =  -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP
> > FPOPT =  -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP
> > DParallel = '-DParallel'
> > FGEN = $(PARALLEL)
> > LDFLAGS = -L/opt/intel/fce/9.1.052/lib -i-static -Bstatic  -lguide 
> > -lguide_stats -lsvml -Bdynamic -lpthread
> > R_LIBS = -L/otp/intel/mkl/10.0.2.018/lib/em64t -Bstatic -lmkl_lapack 
> > -lmkl_em64t -lguide -Bdynamic -lpthread
> > RP_LIBS = -L/opt/intel/mkl/10.0.2.018/lib/em64t -Bstatic  -lmkl_scalapack 
> > -lmkl_blacs_lp64  -lmkl_blacs_ilp64
> > -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread -L/usr/local/fftw/lib 
> > -lfftw_mpi -lfftw
> > -L/usr/local/mpich-1.2.7/lib -lmpich
> >
> > Though I refered to WIEN mailing list and FAQ on web for
> > option/flags, I still got an compiling error of fftw. I am
> > wondering if anyone could help me.
> >
> > Regards
> > ---
> > Hiroki Takahashi
> > hiroki_takahashi at mitsui-kinzoku.co.jp
> > Mitsui Mining&  Smelting Co., Ltd.
> > ---
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

[Wien] Compilation problem of lapw0_mpi(fftw)

[Hiroki Takahashi]

Dear WIEN2k Users,

I am trying to install WIEN2k_10.1 on a cluster computer. But I
got an error in compiling lapw0_mpi. The error message is :


-
mpif90 -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP -DParallel -c 
W2kinit.F
mpif90 -o lapw0_mpi cputim.o modules.o reallocate.o ainv.o am05_xscss.o b88.o 
blyp.o brj
*---*
zfft3d.o  W2kutils.o W2kinit.o -L/opt/intel/fce/9.1.052/lib -i-static 
-Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread  
-L/opt/intel/mkl/10.0.2.018/lib/em64t -Bstatic -lmkl_scala
pack -lmkl_blacs_lp64 -lmkl_blacs_ilp64 -lmkl_lapack -lmkl_em64t
-lguide -Bdynamic -lpth read -L/usr/local/fftw/lib -lfftw_mpi
-lfftw -L/usr/local/mpich-1.2.7/lib -lmpich 
fftw_para.o(.text+0x7c): In function `exec_fftw_para_':
: undefined reference to `fftwnd_f77_mpi_'
fftw_para.o(.text+0xba): In function `exec_fftw_para_':
: undefined reference to `fftwnd_f77_mpi_'
fftw_para.o(.text+0xf5): In function `init_fftw_para_':
: undefined reference to `fftw3d_f77_mpi_create_plan_'
fftw_para.o(.text+0x11d): In function `init_fftw_para_':
: undefined reference to `fftw3d_f77_mpi_create_plan_'
fftw_para.o(.text+0x143): In function `init_fftw_para_':
: undefined reference to `fftwnd_f77_mpi_local_sizes_'
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/usr/local/WIEN2k_10/SRC_lapw0'
make: *** [para] Error 2
(END) 
-

os:Redhat Linux
ifort:9.1.052
mkl:10.0.2.018
mpich1.2.7
fftw2.1.5 (with --enable-mpi switch)

My Makefile option is :
FC = ifort
MPF = mpif90
CC = cc
FOPT =  -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP
FPOPT =  -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP
DParallel = '-DParallel'
FGEN = $(PARALLEL)
LDFLAGS = -L/opt/intel/fce/9.1.052/lib -i-static -Bstatic  -lguide 
-lguide_stats -lsvml -Bdynamic -lpthread
R_LIBS = -L/otp/intel/mkl/10.0.2.018/lib/em64t -Bstatic -lmkl_lapack 
-lmkl_em64t -lguide -Bdynamic -lpthread
RP_LIBS = -L/opt/intel/mkl/10.0.2.018/lib/em64t -Bstatic  -lmkl_scalapack 
-lmkl_blacs_lp64  -lmkl_blacs_ilp64
-lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread -L/usr/local/fftw/lib 
-lfftw_mpi -lfftw
-L/usr/local/mpich-1.2.7/lib -lmpich

Though I refered to WIEN mailing list and FAQ on web for
option/flags, I still got an compiling error of fftw. I am
wondering if anyone could help me.

Regards
---
Hiroki Takahashi
hiroki_takahashi at mitsui-kinzoku.co.jp
Mitsui Mining & Smelting Co., Ltd.
---

[Wien] Compilation problem of lapw0_mpi(fftw)

[Maxim Rakitin]

Dear Hiroki Takahashi,

Have you performed configure/make/make install with ifort compiler?
It seems that you don't have appropriate libraries after installation of 
the fftw suite. I used the following command to configure it:

./configure --prefix=$HOME/lib/fftw2 LDFLAGS=-L/share/mpi/mvapich/lib 
CC=icc FC=ifort F77=ifort --enable-mpi

Try to reinstall fftw and recompile lapw0. I hope that will help you.

Best regards,
- Maxim Rakitin


26.10.2010 13:45, Hiroki Takahashi ?:
> Dear WIEN2k Users,
>
> I am trying to install WIEN2k_10.1 on a cluster computer. But I
> got an error in compiling lapw0_mpi. The error message is :
>
>
> -
> mpif90 -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP -DParallel -c 
> W2kinit.F
> mpif90 -o lapw0_mpi cputim.o modules.o reallocate.o ainv.o am05_xscss.o b88.o 
> blyp.o brj
> *---*
> zfft3d.o  W2kutils.o W2kinit.o -L/opt/intel/fce/9.1.052/lib -i-static
> -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread
> -L/opt/intel/mkl/10.0.2.018/lib/em64t -Bstatic -lmkl_scala
> pack -lmkl_blacs_lp64 -lmkl_blacs_ilp64 -lmkl_lapack -lmkl_em64t
> -lguide -Bdynamic -lpth read -L/usr/local/fftw/lib -lfftw_mpi
> -lfftw -L/usr/local/mpich-1.2.7/lib -lmpich
> fftw_para.o(.text+0x7c): In function `exec_fftw_para_':
> : undefined reference to `fftwnd_f77_mpi_'
> fftw_para.o(.text+0xba): In function `exec_fftw_para_':
> : undefined reference to `fftwnd_f77_mpi_'
> fftw_para.o(.text+0xf5): In function `init_fftw_para_':
> : undefined reference to `fftw3d_f77_mpi_create_plan_'
> fftw_para.o(.text+0x11d): In function `init_fftw_para_':
> : undefined reference to `fftw3d_f77_mpi_create_plan_'
> fftw_para.o(.text+0x143): In function `init_fftw_para_':
> : undefined reference to `fftwnd_f77_mpi_local_sizes_'
> make[1]: *** [lapw0_mpi] Error 1
> make[1]: Leaving directory `/usr/local/WIEN2k_10/SRC_lapw0'
> make: *** [para] Error 2
> (END)
> -
>
> os:Redhat Linux
> ifort:9.1.052
> mkl:10.0.2.018
> mpich1.2.7
> fftw2.1.5 (with --enable-mpi switch)
>
> My Makefile option is :
> FC = ifort
> MPF = mpif90
> CC = cc
> FOPT =  -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP
> FPOPT =  -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP
> DParallel = '-DParallel'
> FGEN = $(PARALLEL)
> LDFLAGS = -L/opt/intel/fce/9.1.052/lib -i-static -Bstatic  -lguide 
> -lguide_stats -lsvml -Bdynamic -lpthread
> R_LIBS = -L/otp/intel/mkl/10.0.2.018/lib/em64t -Bstatic -lmkl_lapack 
> -lmkl_em64t -lguide -Bdynamic -lpthread
> RP_LIBS = -L/opt/intel/mkl/10.0.2.018/lib/em64t -Bstatic  -lmkl_scalapack 
> -lmkl_blacs_lp64  -lmkl_blacs_ilp64
> -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread -L/usr/local/fftw/lib 
> -lfftw_mpi -lfftw
> -L/usr/local/mpich-1.2.7/lib -lmpich
>
> Though I refered to WIEN mailing list and FAQ on web for
> option/flags, I still got an compiling error of fftw. I am
> wondering if anyone could help me.
>
> Regards
> ---
> Hiroki Takahashi
> hiroki_takahashi at mitsui-kinzoku.co.jp
> Mitsui Mining&  Smelting Co., Ltd.
> ---
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] Compilation problem

[Gerhard Fecher]

check in directory
/opt/intel/Compiler/11.1/069/Documentation/en_US/mkl
there should be the usersguide for the mkl as pdf file
in section 5 you find which libraries you need to link

I use only 64 bit systems but for for a 32 bit system you have to use dynamic 
linking !

check also
http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
to find which libraries you need

and check that youre LD_LIBRARY_PATH is set correctly

and use the wien2k mailing list to search for fecher mkl linking

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Chukwuemeka Okoye 
[okoyecmi at yahoo.com]
Gesendet: Dienstag, 11. Mai 2010 02:37
An: A Mailing list for WIEN2k users
Betreff: [Wien] [SPAM?] Re:  Compilation problem

Dear Prof Gerhard Fecher,

Thanks for your suggestion.
I have tried it following
-L/opt/intel/Compiler/11.1/069/mkl/lib/32
with various options of lapack lguide lpthread
without success
Thanks
Emeka Okoye

Chukwuemeka M I Okoye
Department of Physics and Astronomy,
University of Nigeria,
Nsukka.
Enugu State,
NIGERIA.
Phone: +234-7038766990
+234-8053310658
E-mail: okoyecmi at yahoo.com

--- On Mon, 5/10/10, Gerhard Fecher  wrote:

From: Gerhard Fecher 
Subject: Re: [Wien] Compilation problem
To: "A Mailing list for WIEN2k users" 
Date: Monday, May 10, 2010, 11:18 AM

may be you need the -L/... directive also for the R_LIB line,
did you check the Intel MKL manual or webpage for the linker options and what 
libraries to use ?


Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at 
zeus.theochem.tuwien.ac.at<http://us.mc567.mail.yahoo.com/mc/compose?to=wien-bounces
 at zeus.theochem.tuwien.ac.at> [wien-bounces at 
zeus.theochem.tuwien.ac.at<http://us.mc567.mail.yahoo.com/mc/compose?to=wien-bounces
 at zeus.theochem.tuwien.ac.at>]" im Auftrag von "Chukwuemeka Okoye 
[okoyecmi at yahoo.com<http://us.mc567.mail.yahoo.com/mc/compose?to=okoyecmi at 
yahoo.com>]
Gesendet: Montag, 10. Mai 2010 19:45
An: wien at 
zeus.theochem.tuwien.ac.at<http://us.mc567.mail.yahoo.com/mc/compose?to=wien at 
zeus.theochem.tuwien.ac.at>
Betreff: [Wien] Compilation problem

Dear Wien users,
I am compiling  Wien2k v9.2 on Mandriva 10.1 32-bit iso using Intel Compiler 
11.1.

My current settings are:
O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML 
-traceback
L Linker Flags: $(FOPT) -L/opt/intel/Compiler/11.1/069/mkl/lib/32 -pthread 
-i-static
P Preprocessor flags '-DParallel'
R R_LIB (LAPACK+BLAS): -lmkl_intel -lmkl_lapack -lguide -lpthread

Here is a sample of the outcome.

SRC_structeditor/SRC_ncmsymmetry ...
rm -f *.o *_tmp_.* *.P *.mod ncmsymmetry
make: Circular module.o <- module.o dependency dropped.
ifort  -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c 
module.f
ifort  -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c 
gtfnam.f
ifort  -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c 
errflg.f
ifort -o ./ncmsymmetry module.o gtfnam.o errflg.o errclr.o outerr.o 
ncmsymmetry.o determinant.o euler.o inversa.o make_struct_klist.o 
test_symetry.o def_Ylm_rot_mat.o def_spin_rot_mat.o make_point_groups.o 
make_lm_list.o fix_nonmagatom.o lapack.o fix_rotloc.o fiteta.o symop.o class.o 
dirdeh.o kurki.o lmsort.o matrot.o dirdef.o lapack2.o symgen.o  order_symoper.o 
pglsym.o put.o matinv.o ludcmp.o lubksb.o -FR -mp1 -w -prec_div -pc80 -pad 
-align -DINTEL_VML -traceback -L/opt/intel/Compiler/11.1/069/mkl/lib/32 
-pthread -i-static -lmkl_intel -lmkl_lapack -lguide -lpthread
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_lapack.so: undefined reference 
to `mkl_pds_sp_blkslv_pardiso'
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to 
`mkl_gmp_mpn_mod_1'
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to 
`mkl_lapack_zgetrf'
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_lapack.so: undefined reference 
to `mkl_serv_xerbla'
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to 
`mkl_serv_getcpufreque


Compile time errors (if any) were:
SRC_aim/compile.msg:make[1]: *** [aim] Error 1
SRC_aim/compile.msg:make: *** [real] Error 2
SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
SRC_aim/compile.msg:make: *** [complex] Error 2
SRC_dipan/compile.msg:make: *** [dipan] Error 1
SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1
SRC_filtvec/compile.msg:make: *** [real] Error 2
SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1
SRC_filtvec/compile.msg:m

[Wien] Compilation problem

[Gerhard Fecher]

may be you need the -L/... directive also for the R_LIB line,
did you check the Intel MKL manual or webpage for the linker options and what 
libraries to use ?


Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Chukwuemeka Okoye 
[okoyecmi at yahoo.com]
Gesendet: Montag, 10. Mai 2010 19:45
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Compilation problem

Dear Wien users,
I am compiling  Wien2k v9.2 on Mandriva 10.1 32-bit iso using Intel Compiler 
11.1.

My current settings are:
O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML 
-traceback
L Linker Flags: $(FOPT) -L/opt/intel/Compiler/11.1/069/mkl/lib/32 -pthread 
-i-static
P Preprocessor flags '-DParallel'
R R_LIB (LAPACK+BLAS): -lmkl_intel -lmkl_lapack -lguide -lpthread

 Here is a sample of the outcome.

SRC_structeditor/SRC_ncmsymmetry ...
rm -f *.o *_tmp_.* *.P *.mod ncmsymmetry
make: Circular module.o <- module.o dependency dropped.
ifort  -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c 
module.f
ifort  -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c 
gtfnam.f
ifort  -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c 
errflg.f
ifort -o ./ncmsymmetry module.o gtfnam.o errflg.o errclr.o outerr.o 
ncmsymmetry.o determinant.o euler.o inversa.o make_struct_klist.o 
test_symetry.o def_Ylm_rot_mat.o def_spin_rot_mat.o make_point_groups.o 
make_lm_list.o fix_nonmagatom.o lapack.o fix_rotloc.o fiteta.o symop.o class.o 
dirdeh.o kurki.o lmsort.o matrot.o dirdef.o lapack2.o symgen.o  order_symoper.o 
pglsym.o put.o matinv.o ludcmp.o lubksb.o -FR -mp1 -w -prec_div -pc80 -pad 
-align -DINTEL_VML -traceback -L/opt/intel/Compiler/11.1/069/mkl/lib/32 
-pthread -i-static -lmkl_intel -lmkl_lapack -lguide -lpthread
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_lapack.so: undefined reference 
to `mkl_pds_sp_blkslv_pardiso'
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to 
`mkl_gmp_mpn_mod_1'
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to 
`mkl_lapack_zgetrf'
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_lapack.so: undefined reference 
to `mkl_serv_xerbla'
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to 
`mkl_serv_getcpufreque


Compile time errors (if any) were:
SRC_aim/compile.msg:make[1]: *** [aim] Error 1
SRC_aim/compile.msg:make: *** [real] Error 2
SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
SRC_aim/compile.msg:make: *** [complex] Error 2
SRC_dipan/compile.msg:make: *** [dipan] Error 1
SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1
SRC_filtvec/compile.msg:make: *** [real] Error 2
SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1
SRC_filtvec/compile.msg:make: *** [complex] Error 2
SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1
SRC_lapw1/compile.msg:make: *** [real] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
SRC_lapw1/compile.msg:make: *** [complex] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1
SRC_lapw2/compile.msg:make: *** [real] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
SRC_lapw2/compile.msg:make: *** [complex] Error 2
SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1
SRC_lapw7/compile.msg:make: *** [real] Error 2
SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1
SRC_lapw7/compile.msg:make: *** [complex] Error 2
SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1
SRC_lapwdm/compile.msg:make: *** [real] Error 2
SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
SRC_lapwdm/compile.msg:make: *** [complex] Error 2
SRC_lapwso/compile.msg:make: *** [lapwso] Error 1
SRC_mini/compile.msg:make: *** [mini] Error 1
SRC_mixer/compile.msg:make: *** [mixer] Error 1
SRC_pairhess/compile.msg:make: *** [pairhess] Error 1
SRC_qtl/compile.msg:make: *** [qtl] Error 1
SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1
SRC_structeditor/compile.msg:make: *** [all] Error 2
SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1

Any suggestion to enable me overcom this problem will be appreciated

Thanks

Emeka  Okoye

Chukwuemeka M I Okoye
Department of Physics and Astronomy,
University of Nigeria,
Nsukka.
Enugu State,
NIGERIA.
Phone: +234-7038766990
+234-8053310658
E-mail: okoyecmi at yahoo.com

[Wien] Compilation problem

[Chukwuemeka Okoye]

Dear Wien users,
I am compiling? Wien2k v9.2 on Mandriva 10.1 32-bit iso using?Intel Compiler 
11.1.
?
My current settings are:?
O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML 
-traceback
L Linker Flags: $(FOPT) -L/opt/intel/Compiler/11.1/069/mkl/lib/32 -pthread 
-i-static
P Preprocessor flags '-DParallel' 
R R_LIB (LAPACK+BLAS): -lmkl_intel -lmkl_lapack -lguide -lpthread 
?
?Here is a sample of the outcome.
?
SRC_structeditor/SRC_ncmsymmetry ...
rm -f *.o *_tmp_.* *.P *.mod ncmsymmetry
make: Circular module.o <- module.o dependency dropped.
ifort? -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c 
module.f
ifort? -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c 
gtfnam.f
ifort? -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c 
errflg.f
ifort -o ./ncmsymmetry module.o gtfnam.o errflg.o errclr.o outerr.o 
ncmsymmetry.o determinant.o euler.o inversa.o make_struct_klist.o 
test_symetry.o def_Ylm_rot_mat.o def_spin_rot_mat.o make_point_groups.o 
make_lm_list.o fix_nonmagatom.o lapack.o fix_rotloc.o fiteta.o symop.o class.o 
dirdeh.o kurki.o lmsort.o matrot.o dirdef.o lapack2.o symgen.o? order_symoper.o 
pglsym.o put.o matinv.o ludcmp.o lubksb.o -FR -mp1 -w -prec_div -pc80 -pad 
-align -DINTEL_VML -traceback -L/opt/intel/Compiler/11.1/069/mkl/lib/32 
-pthread -i-static -lmkl_intel -lmkl_lapack -lguide 
-lpthread?? 
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_lapack.so: undefined reference 
to `mkl_pds_sp_blkslv_pardiso'??? 
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to 
`mkl_gmp_mpn_mod_1' 
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to 
`mkl_lapack_zgetrf' 
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_lapack.so: undefined reference 
to `mkl_serv_xerbla'? 
/opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to 
`mkl_serv_getcpufreque
?
?
Compile time errors (if any) were:
SRC_aim/compile.msg:make[1]: *** [aim] Error 1
SRC_aim/compile.msg:make: *** [real] Error 2 
SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
SRC_aim/compile.msg:make: *** [complex] Error 2
SRC_dipan/compile.msg:make: *** [dipan] Error 1
SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1
SRC_filtvec/compile.msg:make: *** [real] Error 2 
SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1
SRC_filtvec/compile.msg:make: *** [complex] Error 2 
SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1 
SRC_lapw0/compile.msg:make: *** [seq] Error 2 
SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1 
SRC_lapw1/compile.msg:make: *** [real] Error 2 
SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1 
SRC_lapw1/compile.msg:make: *** [complex] Error 2 
SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1 
SRC_lapw2/compile.msg:make: *** [real] Error 2 
SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1 
SRC_lapw2/compile.msg:make: *** [complex] Error 2 
SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1 
SRC_lapw7/compile.msg:make: *** [real] Error 2 
SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1 
SRC_lapw7/compile.msg:make: *** [complex] Error 2 
SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1 
SRC_lapwdm/compile.msg:make: *** [real] Error 2 
SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1 
SRC_lapwdm/compile.msg:make: *** [complex] Error 2 
SRC_lapwso/compile.msg:make: *** [lapwso] Error 1 
SRC_mini/compile.msg:make: *** [mini] Error 1 
SRC_mixer/compile.msg:make: *** [mixer] Error 1 
SRC_pairhess/compile.msg:make: *** [pairhess] Error 1 
SRC_qtl/compile.msg:make: *** [qtl] Error 1 
SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1
SRC_structeditor/compile.msg:make: *** [all] Error 2 
SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1
?
Any suggestion to enable me overcom this problem will be appreciated
?
Thanks ?

Emeka ?Okoye

Chukwuemeka M I Okoye
Department of Physics and Astronomy,
University of Nigeria, 
Nsukka. 
Enugu State,
NIGERIA.
Phone: +234-7038766990
+234-8053310658
E-mail: okoyecmi at yahoo.com
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[Wien] Compilation problem latest ifort/mkl/Ubuntu

[Roberto Iglesias]

Dear Gerhard, dear all

It seems I was doing something wrong with the 
library paths or the bashrc settings. After 
redoing everything from scratch and using 
Gerhard's options, I get no compilation errors.

Thank you very much for your input and merry Christmas to you all!

Roberto

At 10:24 18/12/2009, you wrote:
>Check if the libraries are realy in the path 
>that you give in the options and that they fit youre bash.rc settings
>
>try something like (use the path were you have the libraries):
>
>current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad 
>-DINTEL_VML -xHost -O3 -m64 -ip -traceback
>
>current:LDFLAGS:-L/opt/intel/Compiler/11.1/059/lib/intel64 
>-lsvml -lguide -lpthread
>
>current:R_LIBS:-L/opt/intel/Compiler/11.1/059/mkl/lib/em64t 
>-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread
>
>
>This works on my Quadcore Desktop, Xeon Cluster, and Dualcore Notebook
>
>
>Ciao
>Gerhard
>
>
>Dr. Gerhard H. Fecher
>Institut of Inorganic and Analytical Chemistry
>Johannes Gutenberg - University
>55099 Mainz
>
>Von: wien-bounces at zeus.theochem.tuwien.ac.at 
>[wien-bounces at zeus.theochem.tuwien.ac.at] im 
>Auftrag von Roberto Iglesias [roberto at uniovi.es]
>Gesendet: Donnerstag, 17. Dezember 2009 19:35
>An: A Mailing list for WIEN2k users
>Betreff: Re: [Wien] Compilation problem latest ifort/mkl/Ubuntu
>
>Dear Gerhard and Roger, dear all
>
>Before attempting to go back to the 11.0 
>compiler, I tried as Gerhard suggested and 
>follow the recommendations of the mkl  advisor.
>
>I get no errors for some scripts, as lapw0, for 
>which I previously did. However, new compilation 
>errors appear for others, ssuch as lapw1/2. An 
>excerpt from those can be seen below:
>
>bandv1.o: In function `bandv1_':
>bandv1.f:(.text+0xbc1): undefined reference to `dlarnv_'
>calkpt.o: In function `calkpt_':
>calkpt_tmp_.F:(.text+0x6e2): undefined reference to `dswap_'
>dblr2k.o: In function `dblr2k_':
>dblr2k.f:(.text+0x72): undefined reference to `dsyr2k_'
>dblr2k.f:(.text+0xf5): undefined reference to `dgemm_'
>dblr2k.f:(.text+0x16d): undefined reference to `dgemm_'
>dgeqrl.o: In function `dgeqrl_':
>dgeqrl.f:(.text+0x6f): undefined reference to `lsame_'
>dgeqrl.f:(.text+0x173): undefined reference to `dlarf_'
>dgeqrl.f:(.text+0x2c2): undefined reference to `dlarf_'
>..
>
>Or:
>
>.
>lapack2.o: In function `dorm2r_':
>lapack2.f:(.text+0x283cc): undefined reference to `dgemv_'
>lapack2.f:(.text+0x2842b): undefined reference to `dger_'
>lapack2.f:(.text+0x28489): undefined reference to `dgemv_'
>lapack2.f:(.text+0x284e8): undefined reference to `dger_'
>lapack2.o: In function `dorml2_':
>lapack2.f:(.text+0x2895f): undefined reference to `dgemv_'
>lapack2.f:(.text+0x289bc): undefined reference to `dger_'
>lapack2.f:(.text+0x28a18): undefined reference to `dgemv_'
>lapack2.f:(.text+0x28a77): undefined reference to `dger_'
>..
>
>Perhaps it's a dummy thing, but I followed 
>exactly the suggestions given in the mkl advisor 
>web page, and thus, my options file reads now:
>
>current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
>current:FPOPT:$(FOPT)
>current:LDFLAGS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/ -static
>current:DPARALLEL:'-DParallel'
>current:R_LIBS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_solver_ilp64.a 
>-Wl,--start-group 
>-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_ilp64.a 
>-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_thread.a 
>-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_core.a 
>-Wl,--end-group -openmp -lpthread
>current:RP_LIBS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_solver_ilp64.a 
>-Wl,--start-group 
>-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_ilp64.a 
>-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_thread.a 
>-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_core.a 
>-Wl,--end-group -openmp -lpthread
>current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>
>I would greatly welcome any suggestions on this 
>matter. Thanks a lot in advance
>
>Cheers
>
>Roberto
>
>
>At 16:16 17/12/2009, you wrote:
>The professional version of 11.1 that includes the MKL works well and is fast,
>I do not have any problems in compiling or running Wien2k (9.2 or o

[Wien] Compilation problem latest ifort/mkl/Ubuntu

[Gerhard Fecher]

Check if the libraries are realy in the path that you give in the options and 
that they fit youre bash.rc settings

try something like (use the path were you have the libraries):

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -DINTEL_VML -xHost -O3 -m64 -ip 
-traceback

current:LDFLAGS:-L/opt/intel/Compiler/11.1/059/lib/intel64 -lsvml -lguide 
-lpthread

current:R_LIBS:-L/opt/intel/Compiler/11.1/059/mkl/lib/em64t -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -liomp5 -lpthread


This works on my Quadcore Desktop, Xeon Cluster, and Dualcore Notebook


Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] im Auftrag von Roberto Iglesias [roberto at 
uniovi.es]
Gesendet: Donnerstag, 17. Dezember 2009 19:35
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Compilation problem latest ifort/mkl/Ubuntu

Dear Gerhard and Roger, dear all

Before attempting to go back to the 11.0 compiler, I tried as Gerhard suggested 
and follow the recommendations of the mkl  advisor.

I get no errors for some scripts, as lapw0, for which I previously did. 
However, new compilation errors appear for others, ssuch as lapw1/2. An excerpt 
from those can be seen below:

bandv1.o: In function `bandv1_':
bandv1.f:(.text+0xbc1): undefined reference to `dlarnv_'
calkpt.o: In function `calkpt_':
calkpt_tmp_.F:(.text+0x6e2): undefined reference to `dswap_'
dblr2k.o: In function `dblr2k_':
dblr2k.f:(.text+0x72): undefined reference to `dsyr2k_'
dblr2k.f:(.text+0xf5): undefined reference to `dgemm_'
dblr2k.f:(.text+0x16d): undefined reference to `dgemm_'
dgeqrl.o: In function `dgeqrl_':
dgeqrl.f:(.text+0x6f): undefined reference to `lsame_'
dgeqrl.f:(.text+0x173): undefined reference to `dlarf_'
dgeqrl.f:(.text+0x2c2): undefined reference to `dlarf_'
..

Or:

.
lapack2.o: In function `dorm2r_':
lapack2.f:(.text+0x283cc): undefined reference to `dgemv_'
lapack2.f:(.text+0x2842b): undefined reference to `dger_'
lapack2.f:(.text+0x28489): undefined reference to `dgemv_'
lapack2.f:(.text+0x284e8): undefined reference to `dger_'
lapack2.o: In function `dorml2_':
lapack2.f:(.text+0x2895f): undefined reference to `dgemv_'
lapack2.f:(.text+0x289bc): undefined reference to `dger_'
lapack2.f:(.text+0x28a18): undefined reference to `dgemv_'
lapack2.f:(.text+0x28a77): undefined reference to `dger_'
..

Perhaps it's a dummy thing, but I followed exactly the suggestions given in the 
mkl advisor web page, and thus, my options file reads now:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
current:FPOPT:$(FOPT)
current:LDFLAGS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/ -static
current:DPARALLEL:'-DParallel'
current:R_LIBS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_solver_ilp64.a 
-Wl,--start-group -L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_ilp64.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_thread.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_core.a -Wl,--end-group -openmp 
-lpthread
current:RP_LIBS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_solver_ilp64.a 
-Wl,--start-group -L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_ilp64.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_thread.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_core.a -Wl,--end-group -openmp 
-lpthread
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

I would greatly welcome any suggestions on this matter. Thanks a lot in advance

Cheers

Roberto


At 16:16 17/12/2009, you wrote:
The professional version of 11.1 that includes the MKL works well and is fast,
I do not have any problems in compiling or running Wien2k (9.2 or older)
however, I figured out that it is sometimes very helpful to read the release 
notes and the manuals.

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] im Auftrag von Roger E. Rink [rrink at ameslab.gov]
Gesendet: Donnerstag, 17. Dezember 2009 14:17
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Compilation problem latest ifort/mkl/Ubuntu

All I can recommend is to go back to an 11.0 intel compiler.  I've spent
several weeks trying to get the 11.1 to work with no luck.  Your
pr

[Wien] Compilation problem latest ifort/mkl/Ubuntu

[Roberto Iglesias]

Dear Gerhard and Roger, dear all

Before attempting to go back to the 11.0 
compiler, I tried as Gerhard suggested and follow 
the recommendations of the mkl  advisor.

I get no errors for some scripts, as lapw0, for 
which I previously did. However, new compilation 
errors appear for others, ssuch as lapw1/2. An 
excerpt from those can be seen below:

bandv1.o: In function `bandv1_':
bandv1.f:(.text+0xbc1): undefined reference to `dlarnv_'
calkpt.o: In function `calkpt_':
calkpt_tmp_.F:(.text+0x6e2): undefined reference to `dswap_'
dblr2k.o: In function `dblr2k_':
dblr2k.f:(.text+0x72): undefined reference to `dsyr2k_'
dblr2k.f:(.text+0xf5): undefined reference to `dgemm_'
dblr2k.f:(.text+0x16d): undefined reference to `dgemm_'
dgeqrl.o: In function `dgeqrl_':
dgeqrl.f:(.text+0x6f): undefined reference to `lsame_'
dgeqrl.f:(.text+0x173): undefined reference to `dlarf_'
dgeqrl.f:(.text+0x2c2): undefined reference to `dlarf_'
..

Or:

.
lapack2.o: In function `dorm2r_':
lapack2.f:(.text+0x283cc): undefined reference to `dgemv_'
lapack2.f:(.text+0x2842b): undefined reference to `dger_'
lapack2.f:(.text+0x28489): undefined reference to `dgemv_'
lapack2.f:(.text+0x284e8): undefined reference to `dger_'
lapack2.o: In function `dorml2_':
lapack2.f:(.text+0x2895f): undefined reference to `dgemv_'
lapack2.f:(.text+0x289bc): undefined reference to `dger_'
lapack2.f:(.text+0x28a18): undefined reference to `dgemv_'
lapack2.f:(.text+0x28a77): undefined reference to `dger_'
..

Perhaps it's a dummy thing, but I followed 
exactly the suggestions given in the mkl advisor 
web page, and thus, my options file reads now:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
current:FPOPT:$(FOPT)
current:LDFLAGS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/ -static
current:DPARALLEL:'-DParallel'
current:R_LIBS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_solver_ilp64.a 
-Wl,--start-group 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_ilp64.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_thread.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_core.a 
-Wl,--end-group -openmp -lpthread
current:RP_LIBS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_solver_ilp64.a 
-Wl,--start-group 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_ilp64.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_thread.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_core.a 
-Wl,--end-group -openmp -lpthread
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

I would greatly welcome any suggestions on this matter. Thanks a lot in advance

Cheers

Roberto


At 16:16 17/12/2009, you wrote:
>The professional version of 11.1 that includes the MKL works well and is fast,
>I do not have any problems in compiling or running Wien2k (9.2 or older)
>however, I figured out that it is sometimes very 
>helpful to read the release notes and the manuals.
>
>Ciao
>Gerhard
>
>
>Dr. Gerhard H. Fecher
>Institut of Inorganic and Analytical Chemistry
>Johannes Gutenberg - University
>55099 Mainz
>
>Von: wien-bounces at zeus.theochem.tuwien.ac.at 
>[wien-bounces at zeus.theochem.tuwien.ac.at] im 
>Auftrag von Roger E. Rink [rrink at ameslab.gov]
>Gesendet: Donnerstag, 17. Dezember 2009 14:17
>An: A Mailing list for WIEN2k users
>Betreff: Re: [Wien] Compilation problem latest ifort/mkl/Ubuntu
>
>All I can recommend is to go back to an 11.0 intel compiler.  I've spent
>several weeks trying to get the 11.1 to work with no luck.  Your
>problems sound similar to the ones I was having (not finding the
>library) and the only fix was to backstep.  This was with a Red Hat
>Enterprise Linux 64bit install. Currently running with the 11.0.084
>ifort and icc compilers.
>
>Roger
>
>ROBERTO LUIS IGLESIAS PASTRANA wrote:
> > Dear all
> >
> > I am trying to install Wien2k_09.2 on an 
> Intel (R) Core(TM)2 QUAD Q9300 @2.50 GHz 
> computer taht runs Ubuntu 9.10, using 
> ifort  11.1.059 and mkl 10.2.2.025 libraries. I 
> followed mainly Gerhard Fecher's guide 
> (http://www.ghfecher.de/html/bandstructure.html) 
> . I added the path to the libraries, i. e.:
> >
> > /opt/intel/Compiler/11.1/059/lib/intel64
> > /opt/intel/mkl/10.2.2.025/lib/em64t
> >
> > to both /etc/ld.so.conf and /etc/ld.so.conf.d/libc.conf and used ldconfig.
> >
> > I added some lines to my .bashrc file as well:
> >
> &g

[Wien] Compilation problem latest ifort/mkl/Ubuntu

[Gerhard Fecher]

The professional version of 11.1 that includes the MKL works well and is fast,
I do not have any problems in compiling or running Wien2k (9.2 or older)
however, I figured out that it is sometimes very helpful to read the release 
notes and the manuals.

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] im Auftrag von Roger E. Rink [rrink at ameslab.gov]
Gesendet: Donnerstag, 17. Dezember 2009 14:17
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Compilation problem latest ifort/mkl/Ubuntu

All I can recommend is to go back to an 11.0 intel compiler.  I've spent
several weeks trying to get the 11.1 to work with no luck.  Your
problems sound similar to the ones I was having (not finding the
library) and the only fix was to backstep.  This was with a Red Hat
Enterprise Linux 64bit install. Currently running with the 11.0.084
ifort and icc compilers.

Roger

ROBERTO LUIS IGLESIAS PASTRANA wrote:
> Dear all
>
> I am trying to install Wien2k_09.2 on an Intel (R) Core(TM)2 QUAD Q9300 @2.50 
> GHz computer taht runs Ubuntu 9.10, using ifort  11.1.059 and mkl 10.2.2.025 
> libraries. I followed mainly Gerhard Fecher's guide 
> (http://www.ghfecher.de/html/bandstructure.html). I added the path to the 
> libraries, i. e.:
>
> /opt/intel/Compiler/11.1/059/lib/intel64
> /opt/intel/mkl/10.2.2.025/lib/em64t
>
> to both /etc/ld.so.conf and /etc/ld.so.conf.d/libc.conf and used ldconfig.
>
> I added some lines to my .bashrc file as well:
>
> PATH="/opt/intel/Compiler/11.1/059/bin/intel64:${PATH}"
> export PATH
> #
> MANPATH="/opt/intel/Compiler/11.1/059/man:${MANPATH}"
> export MANPATH
> #
> LD_LIBRARY_PATH="/opt/intel/mkl/10.2.2.025/lib/em64t:$LD_LIBRARY_PATH"
> export LD_LIBRARY_PATH
> #
> INCLUDE="/opt/intel/mkl/10.2.2.025/include:$INCLUDE"
> export INCLUDE
> #
> INTEL_LICENSE_FILE="/opt/intel/licenses"
> export INTEL_LICENSE_FILE
> #
> export IFLPATH=/opt/intel/Compiler/11.1/059/lib/intel64
> export MKLPATH=/opt/intel/mkl/10.2.2.025/lib/em64t
> export ICCPATH=/opt/intel/Compiler/11.1/059/lib/intel64
>
> Finally, here is my OPTIONS file for WIEN2k compilation:
>
> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
> current:FPOPT:$(FOPT)
> current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/10.2.2.025/lib/em64t -static
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-lmkl_lapack -lmkl_core -lmkl_em64t -lguide -lpthread
> current:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 
> -lmkl_sequential -lmkl_em64t -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw 
> $(R_LIBS)
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>
> I get compilation errors in all the important directories, including lapw*. 
> Some of them state:
>
> ld: cannot find -lmkl_lapack
>
> which to me is amazing, since that library is of course present in 
> /opt/intel/mkl/10.2.2.025/lib/em64t
>
> I've tried many things, such as using /opt/intel/mkl/10.2.2.025/lib/64 
> instead or installing the compilers from l_cprof_p_11.1.059.tgz instead of 
> l_cprof_p_11.1.059_intel64.tgz, for instance. Nothing worked.
>
> I've been able to run a proper Wien2k installation in the same computer with 
> Ubuntu 8.10 and 11.0.069 versions of the compilers. I was thinking of going 
> back to that compiler version.
>
> Does anybody know if there is any trouble or fundamental incompatibility in 
> the  Ubuntu 9.10/Compiler 11.1.059/MKL 10.2.2.025/WIEN2k_09.2 combination?
>
> Thank you very much in advance
>
> Yours
>
> Roberto
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] Compilation problem latest ifort/mkl/Ubuntu

[Gerhard Fecher]

Some rule about the linking were changed wit the latest Intel compilers and MKL,

Please go to the webpage
http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/

this page will tell you the correct linking options for the mkl.

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] im Auftrag von ROBERTO LUIS IGLESIAS PASTRANA 
[roberto at uniovi.es]
Gesendet: Donnerstag, 17. Dezember 2009 11:15
An: WIEN2k Mailing List
Betreff: [Wien] Compilation problem latest ifort/mkl/Ubuntu

Dear all

I am trying to install Wien2k_09.2 on an Intel (R) Core(TM)2 QUAD Q9300 @2.50 
GHz computer taht runs Ubuntu 9.10, using ifort  11.1.059 and mkl 10.2.2.025 
libraries. I followed mainly Gerhard Fecher's guide 
(http://www.ghfecher.de/html/bandstructure.html). I added the path to the 
libraries, i. e.:

/opt/intel/Compiler/11.1/059/lib/intel64
/opt/intel/mkl/10.2.2.025/lib/em64t

to both /etc/ld.so.conf and /etc/ld.so.conf.d/libc.conf and used ldconfig.

I added some lines to my .bashrc file as well:

PATH="/opt/intel/Compiler/11.1/059/bin/intel64:${PATH}"
export PATH
#
MANPATH="/opt/intel/Compiler/11.1/059/man:${MANPATH}"
export MANPATH
#
LD_LIBRARY_PATH="/opt/intel/mkl/10.2.2.025/lib/em64t:$LD_LIBRARY_PATH"
export LD_LIBRARY_PATH
#
INCLUDE="/opt/intel/mkl/10.2.2.025/include:$INCLUDE"
export INCLUDE
#
INTEL_LICENSE_FILE="/opt/intel/licenses"
export INTEL_LICENSE_FILE
#
export IFLPATH=/opt/intel/Compiler/11.1/059/lib/intel64
export MKLPATH=/opt/intel/mkl/10.2.2.025/lib/em64t
export ICCPATH=/opt/intel/Compiler/11.1/059/lib/intel64

Finally, here is my OPTIONS file for WIEN2k compilation:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
current:FPOPT:$(FOPT)
current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/10.2.2.025/lib/em64t -static
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack -lmkl_core -lmkl_em64t -lguide -lpthread
current:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 
-lmkl_sequential -lmkl_em64t -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

I get compilation errors in all the important directories, including lapw*. 
Some of them state:

ld: cannot find -lmkl_lapack

which to me is amazing, since that library is of course present in 
/opt/intel/mkl/10.2.2.025/lib/em64t

I've tried many things, such as using /opt/intel/mkl/10.2.2.025/lib/64 instead 
or installing the compilers from l_cprof_p_11.1.059.tgz instead of 
l_cprof_p_11.1.059_intel64.tgz, for instance. Nothing worked.

I've been able to run a proper Wien2k installation in the same computer with 
Ubuntu 8.10 and 11.0.069 versions of the compilers. I was thinking of going 
back to that compiler version.

Does anybody know if there is any trouble or fundamental incompatibility in the 
 Ubuntu 9.10/Compiler 11.1.059/MKL 10.2.2.025/WIEN2k_09.2 combination?

Thank you very much in advance

Yours

Roberto

___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Compilation problem latest ifort/mkl/Ubuntu

[ROBERTO LUIS IGLESIAS PASTRANA]

Dear all

I am trying to install Wien2k_09.2 on an Intel (R) Core(TM)2 QUAD Q9300 @2.50 
GHz computer taht runs Ubuntu 9.10, using ifort  11.1.059 and mkl 10.2.2.025 
libraries. I followed mainly Gerhard Fecher's guide 
(http://www.ghfecher.de/html/bandstructure.html). I added the path to the 
libraries, i. e.:

/opt/intel/Compiler/11.1/059/lib/intel64
/opt/intel/mkl/10.2.2.025/lib/em64t

to both /etc/ld.so.conf and /etc/ld.so.conf.d/libc.conf and used ldconfig.

I added some lines to my .bashrc file as well:

PATH="/opt/intel/Compiler/11.1/059/bin/intel64:${PATH}"
export PATH
#
MANPATH="/opt/intel/Compiler/11.1/059/man:${MANPATH}"
export MANPATH
#
LD_LIBRARY_PATH="/opt/intel/mkl/10.2.2.025/lib/em64t:$LD_LIBRARY_PATH"
export LD_LIBRARY_PATH
#
INCLUDE="/opt/intel/mkl/10.2.2.025/include:$INCLUDE"
export INCLUDE
#
INTEL_LICENSE_FILE="/opt/intel/licenses"
export INTEL_LICENSE_FILE
#
export IFLPATH=/opt/intel/Compiler/11.1/059/lib/intel64
export MKLPATH=/opt/intel/mkl/10.2.2.025/lib/em64t
export ICCPATH=/opt/intel/Compiler/11.1/059/lib/intel64

Finally, here is my OPTIONS file for WIEN2k compilation:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
current:FPOPT:$(FOPT)
current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/10.2.2.025/lib/em64t -static
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack -lmkl_core -lmkl_em64t -lguide -lpthread
current:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 
-lmkl_sequential -lmkl_em64t -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

I get compilation errors in all the important directories, including lapw*. 
Some of them state:

ld: cannot find -lmkl_lapack

which to me is amazing, since that library is of course present in 
/opt/intel/mkl/10.2.2.025/lib/em64t

I've tried many things, such as using /opt/intel/mkl/10.2.2.025/lib/64 instead 
or installing the compilers from l_cprof_p_11.1.059.tgz instead of 
l_cprof_p_11.1.059_intel64.tgz, for instance. Nothing worked.

I've been able to run a proper Wien2k installation in the same computer with 
Ubuntu 8.10 and 11.0.069 versions of the compilers. I was thinking of going 
back to that compiler version. 

Does anybody know if there is any trouble or fundamental incompatibility in the 
 Ubuntu 9.10/Compiler 11.1.059/MKL 10.2.2.025/WIEN2k_09.2 combination?

Thank you very much in advance

Yours

Roberto

[Wien] Compilation problem latest ifort/mkl/Ubuntu

[Roger E. Rink]

All I can recommend is to go back to an 11.0 intel compiler.  I've spent 
several weeks trying to get the 11.1 to work with no luck.  Your 
problems sound similar to the ones I was having (not finding the 
library) and the only fix was to backstep.  This was with a Red Hat 
Enterprise Linux 64bit install. Currently running with the 11.0.084 
ifort and icc compilers.

Roger

ROBERTO LUIS IGLESIAS PASTRANA wrote:
> Dear all
> 
> I am trying to install Wien2k_09.2 on an Intel (R) Core(TM)2 QUAD Q9300 @2.50 
> GHz computer taht runs Ubuntu 9.10, using ifort  11.1.059 and mkl 10.2.2.025 
> libraries. I followed mainly Gerhard Fecher's guide 
> (http://www.ghfecher.de/html/bandstructure.html). I added the path to the 
> libraries, i. e.:
> 
> /opt/intel/Compiler/11.1/059/lib/intel64
> /opt/intel/mkl/10.2.2.025/lib/em64t
> 
> to both /etc/ld.so.conf and /etc/ld.so.conf.d/libc.conf and used ldconfig.
> 
> I added some lines to my .bashrc file as well:
> 
> PATH="/opt/intel/Compiler/11.1/059/bin/intel64:${PATH}"
> export PATH
> #
> MANPATH="/opt/intel/Compiler/11.1/059/man:${MANPATH}"
> export MANPATH
> #
> LD_LIBRARY_PATH="/opt/intel/mkl/10.2.2.025/lib/em64t:$LD_LIBRARY_PATH"
> export LD_LIBRARY_PATH
> #
> INCLUDE="/opt/intel/mkl/10.2.2.025/include:$INCLUDE"
> export INCLUDE
> #
> INTEL_LICENSE_FILE="/opt/intel/licenses"
> export INTEL_LICENSE_FILE
> #
> export IFLPATH=/opt/intel/Compiler/11.1/059/lib/intel64
> export MKLPATH=/opt/intel/mkl/10.2.2.025/lib/em64t
> export ICCPATH=/opt/intel/Compiler/11.1/059/lib/intel64
> 
> Finally, here is my OPTIONS file for WIEN2k compilation:
> 
> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
> current:FPOPT:$(FOPT)
> current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/10.2.2.025/lib/em64t -static
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-lmkl_lapack -lmkl_core -lmkl_em64t -lguide -lpthread
> current:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 
> -lmkl_sequential -lmkl_em64t -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw 
> $(R_LIBS)
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> 
> I get compilation errors in all the important directories, including lapw*. 
> Some of them state:
> 
> ld: cannot find -lmkl_lapack
> 
> which to me is amazing, since that library is of course present in 
> /opt/intel/mkl/10.2.2.025/lib/em64t
> 
> I've tried many things, such as using /opt/intel/mkl/10.2.2.025/lib/64 
> instead or installing the compilers from l_cprof_p_11.1.059.tgz instead of 
> l_cprof_p_11.1.059_intel64.tgz, for instance. Nothing worked.
> 
> I've been able to run a proper Wien2k installation in the same computer with 
> Ubuntu 8.10 and 11.0.069 versions of the compilers. I was thinking of going 
> back to that compiler version. 
> 
> Does anybody know if there is any trouble or fundamental incompatibility in 
> the  Ubuntu 9.10/Compiler 11.1.059/MKL 10.2.2.025/WIEN2k_09.2 combination?
> 
> Thank you very much in advance
> 
> Yours
> 
> Roberto
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
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[Wien] compilation problem of wien2k

[Gerhard Fecher]

zswap',dgemm belong to the BLAS/LAPACK libraries
that means: the path to the MKL is missing in the Linker options !

Gerhard


Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] im Auftrag von Arun Kr. Chatterjee [aruna_c at 
vsnl.net]
Gesendet: Dienstag, 1. Januar 2008 07:03
An: wien at zeus.theochem.tuwien.ac.at; m_kanoun at mail.univ-tlemcen.dz
Betreff: [Wien] compilation problem of wien2k

Dear wien2k users,
Wishing everybody a very happy new year 2008. I am a rather new wien2k user of 
version 03. I am working with a machine which has intel pentium 4 as processor, 
intel fortran 90 compiler - ifort and on redhat linux platform.
Used options are :  -FR -w -mp1 -prec_div -pad -ipo -i -static
-L/opt/intel/fc/9.1.036/lib
'-DParallel'
-L/opt/intel/fc/9.1.036/lib/libguide
Now the problem is while compiling during the run of ./siteconfig_lapw I am 
getting error in only five out of the fortyeight directories. In four 
directories such as SRC_lapw1,SRC_lapwdm,SRC_lapwso,SRC_qtl  ,   the error 
messages are of same nature and it is undefined reference to some functions 
such as 'zswap',dgemm etc.
Only in SRC_cif2struct the message is Because of common the alignment of object 
is inconsistent with its type. I myself cannot detect the fault but I suppose 
the source code cannot contain any error . So will somebody help me?
Thanking in advance.

Dr Arun Kumar Chatterjee.
e mail address :aruna_c at vsnl.net

[Wien] compilation problem of wien2k

[Arun Kr. Chatterjee]

Dear wien2k users,
Wishing everybody a very happy new year 2008. I am a rather new wien2k user of 
version 03. I am working with a machine which has intel pentium 4 as processor, 
intel fortran 90 compiler - ifort and on redhat linux platform.
Used options are :  -FR -w -mp1 -prec_div -pad -ipo -i -static
-L/opt/intel/fc/9.1.036/lib
'-DParallel'
-L/opt/intel/fc/9.1.036/lib/libguide
Now the problem is while compiling during the run of ./siteconfig_lapw I am 
getting error in only five out of the fortyeight directories. In four 
directories such as SRC_lapw1,SRC_lapwdm,SRC_lapwso,SRC_qtl  ,   the error 
messages are of same nature and it is undefined reference to some functions 
such as 'zswap',dgemm etc.
Only in SRC_cif2struct the message is Because of common the alignment of object 
is inconsistent with its type. I myself cannot detect the fault but I suppose 
the source code cannot contain any error . So will somebody help me?
Thanking in advance.

Dr Arun Kumar Chatterjee.
e mail address :aruna_c at vsnl.net
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