[CP2K:1171] Re: Unknown FFT library: FFTW3

[Teodoro Laino]

Yudong,

the file POTENTIAL should be where you asked it to be.
Have a look at the keyword:
http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~FORCE_EVAL~DFT.html#POTENTIAL_FILE_NAME

Teo

On 10 Jul 2008, at 16:29, YSun wrote:

>
> The compilation seems done with pgi 6.2.5, an older acml, and an older
> xt-libsci. Then, I launch the cp2k with H2O.inc. Now the job failed
> due to an unknown file. Where is this POTENTIAL?
>
> WARNING : FFT library FFTW3 is not available  Trying FFTSG as a
> default
>
> CP2K: The specified file POTENTIAL can not be opened, it does not
> exist.
>     1
> [NID 15638]Apid 202131: initiated application termination
> Application 202131 exit signals: Killed
>
>
> Thanks,
>
> Yudong
>
> On Jul 10, 2:54 pm, Axel <akoh... at gmail.com> wrote:
>> obviously, you have a pgi7.1 compiled ACML.
>> get an older one.
>>
>> cheers,
>>    axel.
>>
>> On Jul 10, 9:47 am, YSun <yud... at nag.co.uk> wrote:
>>
>>
>>
>>> Hi Teo,
>>
>>> I use this makefile with pgi 6.2.5 to compile.
>>
>>> CC       = cc
>>> CPP      = cpp
>>> FC       = ftn -Mfree
>>> LD       = ftn
>>> AR       = ar -r
>>> DFLAGS   = -D__PGI -D__FFTSG \
>>>            -D__parallel -D__BLACS -D__SCALAPACK
>>> CPPFLAGS = -traditional -C $(DFLAGS) -P
>>> FCFLAGS  = -fastsse -tp amd64
>>> LDFLAGS  = $(FCFLAGS)
>>> LIBS     = -lacml -lsci
>>
>>> OBJECTS_ARCHITECTURE = machine_pgi.o
>>
>>> It turns out lots of undefined reference errors in acml and libsci.
>>> What else should I include into the makefile?
>>
>>> Thanks,
>>
>>> Yudong
>>
>>> /opt/acml/4.0.1a/pgi64/lib/libacml.a(daxpy.o)(.text+0x6c1): In
>>> function `daxpy_':
>>> : undefined reference to `__pgi_unified_version_selector71'
>>> /opt/acml/4.0.1a/pgi64/lib/libacml.a(dcopy.o)(.text+0x631): In
>>> function `dcopy_':
>>> : undefined reference to `__pgi_unified_version_selector71'
>>> /opt/acml/4.0.1a/pgi64/lib/libacml.a(ddot.o)(.text+0x5c1): In  
>>> function
>>> `ddot_':
>>> : undefined reference to `__pgi_unified_version_selector71'
>>> /opt/acml/4.0.1a/pgi64/lib/libacml.a(dgecon.o)(.text+0xbe1): In
>>> function `dgecon_':
>>> : undefined reference to `__pgi_unified_version_selector71'
>>> /opt/acml/4.0.1a/pgi64/lib/libacml.a(dgemm.o)(.text+0x1601): In
>>> function `dgemm_':
>>> : undefined reference to `__pgi_unified_version_selector71'
>>> /opt/acml/4.0.1a/pgi64/lib/libacml.a(dgemmwrapL.o)(.text+0xeb1):  
>>> more
>>> undefined references to `__pgi_unified_version_selector71' follow
>>> /opt/xt-libsci/10.2.1/pgi/snos64/lib/libsci.a 
>>> (irt_lu_real_parallel.o)
>>> (.text+0x95b): In function `irt_lu_real_parallel_refine_':
>>> : undefined reference to `pgf90_auto_alloc'
>>> /opt/xt-libsci/10.2.1/pgi/snos64/lib/libsci.a 
>>> (irt_lu_real_parallel.o)
>>> (.text+0x971): In function `irt_lu_real_parallel_refine_':
>>> : undefined reference to `pgf90_auto_alloc'
>>> /opt/xt-libsci/10.2.1/pgi/snos64/lib/libsci.a 
>>> (irt_lu_real_parallel.o)
>>> (.text+0x988): In function `irt_lu_real_parallel_refine_':
>>> : undefined reference to `pgf90_auto_alloc'
>>> /opt/xt-libsci/10.2.1/pgi/snos64/lib/libsci.a 
>>> (irt_lu_real_parallel.o)
>>> (.text+0x1337): In function `irt_lu_real_parallel_refine_':
>>> : undefined reference to `pgf90_auto_dealloc'
>>> /opt/xt-libsci/10.2.1/pgi/snos64/lib/libsci.a 
>>> (irt_lu_real_parallel.o)
>>> (.text+0x1342): In function `irt_lu_real_parallel_refine_':
>>> : undefined reference to `pgf90_auto_dealloc'
>>> /opt/xt-libsci/10.2.1/pgi/snos64/lib/libsci.a 
>>> (irt_lu_real_parallel.o)
>>> (.text+0x134c): In function `irt_lu_real_parallel_refine_':
>>> : undefined reference to `pgf90_auto_dealloc'
>>> /opt/xt-libsci/10.2.1/pgi/snos64/lib/libsci.a 
>>> (irt_lu_real_parallel.o)
>>> (.text+0x13c0): In function `irt_lu_real_parallel_est_cond_':
>>> : undefined reference to `pgf90_auto_alloc'
>>> /opt/xt-libsci/10.2.1/pgi/snos64/lib/libsci.a 
>>> (irt_lu_real_parallel.o)
>>> (.text+0x13d9): In function `irt_lu_real_parallel_est_cond_':
>>> : undefined reference to `pgf90_auto_alloc'
>>> /opt/xt-libsci/10.2.1/pgi/snos64/lib/libsci.a 
>>> (irt_lu_real_parallel.o)
>>> (.text+0x14a1): In function `irt_lu_real_parallel_est_cond_':
>>> : undefined reference to `pgf90_auto_dealloc'
>>> /opt/xt-libsci/10.2.1/pgi/snos64/lib/libsci.a 
>>> (irt_lu_real_parallel.o)
>>> (.text+0x14ab): In function `irt_lu_real_parallel_est_cond_':
>>> : undefined reference to `pgf90_auto_dealloc'
>>
>>> On Jul 10, 1:27 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>>
>>>> Ciao Yudong,
>>
>>>> this looks like a miscompiling problem of pgi.. which version  
>>>> are you
>>>> using?
>>
>>>> 6.2.5 should work.. no luck to have the 7.X working.. but I didn't
>>>> check the very last versions of the 7 series..
>>>> so maybe one of the very last is again fully functional (i.e. less
>>>> bugged than the first 7.X versions) ..
>>
>>>> Teo
>>
>>>> On 10 Jul 2008, at 14:06, Yudong Sun wrote:
>>
>>>>> Hi,
>>
>>>>> I have compiled cp2k on Cray XT4 using pgi. The compilation has
>>>>> completed. However the execution job fails with the following  
>>>>> error:
>>
>>>>>   *
>>>>>   *** ERROR in init_fft  ***
>>>>>   *
>>
>>>>>   *** Unknown FFT library:
>>>>> FFTW3  ***
>>
>>>>> My makefile is based on Linux-x86-64-pgi.popt with some  
>>>>> modifications:
>>
>>>>> CC       = cc
>>>>> CPP      = cpp
>>>>> FC       = ftn -Mfree
>>>>> LD       = ftn
>>>>> AR       = ar -r
>>>>> FFTW_INC = /opt/fftw/fftw/cnos/include
>>>>> DFLAGS   = -D__PGI -D__FFTSG \
>>>>>             -D__parallel -D__BLACS -D__SCALAPACK \
>>>>>             -D__FFTW3
>>>>> CPPFLAGS = -traditional -C $(DFLAGS) -P -I$(FFTW_INC)
>>>>> FCFLAGS  = -fastsse -tp amd64 -I$(FFTW_INC)
>>>>> LDFLAGS  = $(FCFLAGS)
>>>>> LIBS     = -lacml -lsci -lfftw3
>>
>>>>> OBJECTS_ARCHITECTURE = machine_pgi.o
>>
>>>>> I have loaded fftw/3.1.1 module into my environment. Any idea  
>>>>> about
>>>>> how
>>>>> to fix the problem?
>>
>>>>> Thanks,
>>
>>>>> Yudong
>>
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