Unknown FFT library: FFTW3

[Rad]

No, you have to put you path for fftw3 library.

On Jul 10, 12:44 pm, YSun <yud... at nag.co.uk> wrote:
> Hi Rad,
>
> Thanks for the makefile. I will test it. For "put your lib path", does
> it point to the ./cp2k/lib/?
>
> Cheers,
>
> Yudong
>
> On Jul 10, 4:34 pm, Rad <rad.... at arl.army.mil> wrote:
>
>
>
> > Yudong ,
>
> > I think in your latest arch file you have removed the flag for FFTW3.
> > Here is my file which is very similar to your original one: (you don't
> > have to mention sci if your compiler is ftn)
>
> > CC       = cc
> > CPP      = cpp -I/opt/fftw/3.1.1/cnos/include
> > FC       = ftn -Mfree
> > LD       = ftn
> > AR       = ar -r
> > DFLAGS   = -D__PGI -D__FFTSG\
> >            -D__parallel -D__BLACS -D__SCALAPACK\
> >            -D__FFTW3
> > CPPFLAGS = -traditional -C $(DFLAGS) -P
> > FCFLAGS  = -fastsse  -tp amd64
> > LDFLAGS  = $(FCFLAGS) -Mmpi
> > LIBS     = -lacml -L/put your lib path -lfftw3 -lfftw3f
>
> > OBJECTS_ARCHITECTURE = machine_pgi.o
>
> > Cheers
> > Rad
>
> > On Jul 10, 10:29 am, YSun <yud... at nag.co.uk> 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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