Hi,
Assuming the system you are working on provides environment modules, you
need to make sure you load a GNU-compatible environment (something like
'module swap PE-cray PE-gnu', see your system's documentation); from this
message it appears right now you are using the cray compilers:
CC-2115 craycc: ERROR in command line
"-ip" is an invalid command-line option.
That may fix the issue with fftw3 as well.
Hope this helps,
-Dan
PS - Make sure you run *all* tests after you compile! If you do see any
problems with the tests (i.e. differences that cannot be attributed to
round-off error) you may want to try compiling with PGI compilers instead
(if available); I have had good success with PGI compilers on cray
systems...
On Fri, Mar 14, 2014 at 8:29 AM, Stefan Richter <Stefan.Richter.h-its.org>wrote:
> We want to compile amber 12 on a GRAY XE6. The Gray is located at a high
> performance compute center where we have compute time. I did a configure
>
> ./configure -nomtkpp -crayxt5 gnu
> ....
> Configuring fftw-3.3 (may be time-consuming)...
>
> Error: FFTW configure returned 77
> FFTW configure failed! Check the fftw3_config.log file
> in the AMBERHOME/amber12/AmberTools/src diretory.
> Configure failed due to the errors above!
>
> configure:4107: checking for C compiler version
> configure:4116: cc --version >&5
> /opt/cray/xt-asyncpe/5.24/bin/cc: INFO: Compiling with
> CRAYPE_COMPILE_TARGET=native.
> CC-2115 craycc: ERROR in command line
> "--version" is an invalid command-line option.
> CC-2107 craycc: ERROR in command line
> No valid filenames are specified on the command line.
>
> if i do a make anyway:
>
>
> make
> cd AmberTools/src && make install
> make[1]: Entering directory `AMBERHOME/amber12/AmberTools/src'
> Starting installation of AmberTools12 MPI at Fri Mar 14 15:26:48 CET 2014.
> (cd etc && make parallel)
> make[2]: Entering directory `AMBERHOME/amber12/AmberTools/src/etc'
> ftn -DBINTRAJ -DMPI -o numprocs numprocs.F90
> /bin/cp numprocs ../../test
> /bin/cp numprocs ../../../test
> make[2]: Leaving directory `AMBERHOME/amber12/AmberTools/src/etc'
> (cd sff && make libsff_mpi )
> make[2]: Entering directory `AMBERHOME/amber12/AmberTools/src/sff'
> cc -c -Dflex -ip -O3 -xHost -DBINTRAJ -DHASGZ -D_FILE_OFFSET_BITS=64
> -D_LARGEFILE_SOURCE -DBINTRAJ -DMPI -IAMBERHOME/amber12//include -o
> binpos.o binpos.c
> CC-2115 craycc: ERROR in command line
> "-xHost" is an invalid command-line option.
> make[2]: *** [binpos.o] Error 1
> make[2]: Leaving directory `AMBERHOME/amber12/AmberTools/src/sff'
> make[1]: *** [parallel] Error 2
> make[1]: Leaving directory `AMBERHOME/amber12/AmberTools/src'
> make: *** [install] Error 2
>
> Are there any tutorials or hits how to compile amber on this architecture?
>
> --
> Dr. Stefan Richter
> Software and IT Specialist
> Molecular and Cellular Modeling Group (MCM)
> HITS gGmbH
> Schloss-Wolfsbrunnenweg 35
> 69118 Heidelberg
> Germany
>
> phone: +49 - 6221 - 533 279
> fax: +49 6221 533298
> email: Stefan.Richter.h-its.org
> http://www.h-its.org
> http://www.eml-research.de
> _________________________________________________
> Amtsgericht Mannheim / HRB 337446
> Managing Directors:
> Dr. h. c. Dr.-Ing. E. h. Klaus Tschira
> Prof. Dr.-Ing. Andreas Reuter
>
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Fri Mar 14 2014 - 08:30:02 PDT
