[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

[Saeid Jalali]

Please, ignore my last report! I should report that the problem, reported below, was not due to the l_cprof_p_11.1.073_intel64. It was due to my used mpich version. Indeed, Although I had installed mpich-1.2.7p1, my used mpich was another mpich and not mpich-1.2.7p1. I reinstalled the fftw3 enabling mpich-1.2.7p1, and reinstalled the code successfully with  l_cprof_p_11.1.073_intel64, mpif90 of mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3 on an AMD system as well. 

From: Saeid Jalali <s_jalali_a at yahoo.com>

To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Thursday, July 26, 2012 5:53 PM
Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
 

In addition to composerxe-2011.2.137, I tried to compile the latest version of the code using l_cprof_p_11.1.073_intel64. The code is successfully comiled using l_cprof_p_11.1.073_intel64, mpich-1.2.7p1, fftw-2.1.5 and -DFFTW2. But, there are several errors when I use  l_cprof_p_11.1.073_intel64, mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3. This is in the case that there is not such a problem when I use composerxe-2011.2.137, mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3.

 
>Hi Peter,
>Thank you for your comments.
>Yes, I installed the latest version of the fftw, fftw-3.3.2, and compiled successfully the WINE2k_12.1 using the ->DFFTW3 too by giving the right path:
>RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 ->L/opt/local/fftw3/lib -lfftw3_mpi -lfftw3 $(R_LIBS)
  
 

 

________________________________
 From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Thursday, July 26, 2012 12:26 PM
Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

Or by putting the correct path and library-names into the R_LIBS field:

      -L/opt/local/fftw/lib/          -lfftw_mpi  -lfftw

--->  -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3

PS: For best performance on Intel-systems in sequential mode, see the comment in
the UG  Chapter 11.1.1 about the mkl interface to fftw2xf  (or fftw3xf)

Am 25.07.2012 17:42, schrieb Saeid Jalali:
> Hi Laurence,
> Thank you for your
 prompt reply.
> The problem is fixed by changing the -DFFTW3 to -DFFTW2!
> How did you find that?
 

 
From: Laurence Marks <L-marks at northwestern.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Wednesday, July 25, 2012 8:14 PM
Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

It is in the userguide/release notes

On Wed, Jul 25, 2012 at 10:42 AM, Saeid Jalali <s_jalali_a at yahoo.com> wrote:
> Hi Laurence,
> Thank you for your prompt reply.
> The problem is fixed by changing the -DFFTW3 to -DFFTW2!
> How did you find that?
>
> Sincerely yours,
> S. Jalali
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.  :+98-0311-793 2435
> Office              :+98-0311-793 4776
> Fax No.            :+98-0311-793 4800
> E-mail              :sjalali at phys.ui.ac.ir
>                          :sjalali at sci.ui.ac.ir
>                          :sjalali at mailaps.org
>                          :saeid.jalali.asadabadi at gmail.com
>                          :s_jalali_a at yahoo.com
> Homepage        :http://sci.ui.ac.ir/~sjalali
> www                  :http://www.ui.ac.ir
>
 /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> ________________________________
> From: Laurence Marks <L-marks at northwestern.edu>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Sent: Wednesday, July 25, 2012 7:52 PM
> Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
>
> Did you use -DFFTW2 in the parallel compile options? The first time
> around I forgot, but when I added this there were no problems.
>
> On Wed, Jul 25, 2012 at 10:19 AM, Saeid Jalali <s_jalali_a at yahoo.com> wrote:
>> Hi Peter,
>> I compiled the new version of the code,
 WIEN2k_12.1, using mpich-1.2.7p1,
>> fftw-2.1.5, intel composerxe-2011.2.137.
>> I got the following error, as can be seen at the end of the
>> SRC_lapw0/compile.msg file which is attached to this email, ONLY in the
>> lapw0:
>> fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
>> fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init'
>> fft_modules.F:(.text+0xfe): undefined reference to
>> `fftw_mpi_local_size_3d_f03'
>> fft_modules.F:(.text+0x10f): undefined reference to `fftw_alloc_complex'
>> fft_modules.o: In function `fftw_parallel_mp_c3fft_':
>> fft_modules.F:(.text+0xcf0): undefined reference to `fftw_mpi_execute_dft'
>> fft_modules.F:(.text+0x198b): undefined reference to
>> `fftw_mpi_execute_dft'
>> fft_modules.F:(.text+0x3639): undefined reference to
>>
 `fftw_mpi_plan_dft_3d_f03'
>> fft_modules.F:(.text+0x42e9): undefined reference to
>> `fftw_mpi_plan_dft_3d_f03'
>> make[1]: *** [lapw0_mpi] Error 1
>> make[1]: Leaving directory `/usr/local/codes/wien2k/v12.1/SRC_lapw0'
>> make: *** [para] Error 2
>>
>> The SRC_x/compile.msg files are free of any errors apart from x=lapw0.
>> There are no such errors in the WIEN2k_11.1. The lapw0 of the WIEN2k_11.1
>> is
>> compiled and the whole of the code works smoothly.
>> Is something changed in the lapw0 of the new version so that we must
>> consider additional tasks for compiling the mpi version of the code?

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