[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX

Zhu, Jianxin jxzhu at lanl.gov
Thu Dec 20 19:41:14 CET 2012 

Gavin, 

Yes. I am using serial mode for my Mac machines.

This is what I have in the siteconfig_lapw procedure ---



....
Recommended options for system linuxif111 are:
     Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback
     Linker Flags:            $(FOPT)
-L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -pthread
     Preprocessor flags:      '-DParallel'
     R_LIB (LAPACK+BLAS):     -lmkl_lapack -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide

Current settings:
 O   Compiler options:        -free -mp1 -prec-div -pc80 -pad -align
-traceback
 L   Linker Flags:            $(FOPT) -L/opt/intel/Composer/mkl/lib
 P   Preprocessor flags       '-DParallel'
 R   R_LIB (LAPACK+BLAS):     -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -liomp5 -lpthread

 S   Save and Quit
 Q   Quit abandon changes

     To change an item select option.

Selection: 





Do you mean I have to put in -DFFTW3 explicitly?

In the OPTIONS file, I do see

current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-DFFTW3

But that's for MPI running, right?



If I look at the recommended options (as copied/pasted above), there is no
-DFFTW3 there.

Maybe I haven't understand your point correctly?

Do you want me to put -DFFTW3 explicitly behind the option FOPT lineso
that it changes from


-free -mp1 -prec-div -pc80 -pad -align -traceback


to 

-free -mp1 -prec-div -pc80 -pad -align -traceback -DFFTW3


?


Thanks, 

Jianxin








-----Original Message-----
From: Gavin Abo <gsabo at crimson.ua.edu>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Date: Thu, 20 Dec 2012 10:22:09 -0700
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so
-orb"on Mac OSX

>A comment that may or may not be related to the problem:
>
>It looks like you are using serial mode with the fftpack.  Did you try
>the Wien2k 12.1 patches to fft_modules.F and vresp.F on the mailing list
>(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.htm
>l)? 
>If not, I do not see the fftw3 (or fftw2) libraries being used instead
>in the serial compile settings such as -DFFTW3 in FOPT and
>-L/opt/local/fftw3/lib/ -lfftw3 in R_LIBS.
>
>On 12/20/2012 8:57 AM, Zhu, Jianxin wrote:
>> Dear Peter,
>>
>> I pull the discussion back to the mailing list.
>>
>> For the observations I made these days, they were collected on the
>>machine
>> under Mac OSX 10.6.8 installed with Intel Compiler 11.1/089.
>> Therefore, the program listed only the error ---
>>
>> forrtl: severe (24): end-of-file during read, unit 30, file
>> /Users/jxzhu/Research/lapw_dta/fcc-Np/fcc-Np.energysoup
>>
>>
>> I just tested the case on another machine under Mac OSX 10.7.4 installed
>> with Intel Composer 2013.1.119.
>> There is more information given in addition to error ---
>>
>> forrtl: severe (24): end-of-file during read, unit 30, file
>> /Users/jxzhu/Research/lapw_dta/fcc-Np/fcc-Np.energysoup
>>
>> Image              PC                Routine            Line
>>Source
>>              
>>
>> Stack trace terminated abnormally.
>> cp: .in.tmp: No such file or directory
>>
>>>    stop error
>>
>>
>> The OPTIONS for all wien2k.12.1 compilations on these machines is the
>>same
>> and has the following
>>
>> current:FOPT:-free -mp1 -prec-div -pc80 -pad -align -traceback
>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>>-traceback
>> -DFFTW3
>> current:LDFLAGS:$(FOPT) -L/opt/intel/Composer/mkl/lib
>> current:DPARALLEL:'-DParallel'
>> current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5
>> -lpthread
>> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64
>> -L/opt/local/fftw3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS)
>> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>>
>>
>>
>> Do you have a suggestion on the change with compiler option to get a
>> simple fix?
>>
>> Thanks,
>>
>> Jianxin
>>
>>
>>
>>
>>
>>
>>
>>
>> -----Original Message-----
>> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
>> Date: Thu, 20 Dec 2012 10:11:06 +0100
>> To: Jian-Xin Zhu <jxzhu at lanl.gov>
>> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so
>> -orb"on Mac OSX
>>
>>> Seems to be some compiler bug. Always possible (and of course of
>>> interest for other mac users as well !)
>>>
>>> Am 20.12.2012 05:42, schrieb Zhu, Jianxin:
>>>> Dear Peter,
>>>>
>>>> I take this discussion off the mailing list. Since the issue is so
>>>> specific,
>>>> I am afraid it will offend other users if I post it to the mailing
>>>>list.
>>>>
>>>> I have done a few more tests. The issue becomes even more interesting.
>>>>
>>>> When I simply insert the following
>>>>
>>>> !BGN JXZ
>>>>         write(*,*) 'Finish initialization of structure parameter in
>>>> lapwso!'
>>>>         !END JXZ
>>>>
>>>> between line 57 and line 58 in the original lapwso.f file, that is,
>>>>
>>>>
>>>> ...
>>>>         CALL init_struct
>>>>         !BGN JXZ
>>>>         write(*,*) 'Finish initialization of structure parameter in
>>>> lapwso!'
>>>>         !END JXZ
>>>>         CALL init_ams
>>>> ...
>>>>
>>>> the code then runs just fine regardless of how long the absolute path
>>>>of
>>>> SCRATCH.
>>>> By this, I mean that the command line script "runsp_lapw -so -orb -cc
>>>> 0.0001 -NI -i 10", runs successfully.
>>>>
>>>> But I don't understand why it works this way.
>>>>
>>>> Best regards,
>>>>
>>>> Jianxin
>
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