[CP2K:6175] Compiling 2.6.0

[Iain Bethune]

The arch file looks basically OK, check in your shell that you can run:

mpif90 -v

It looks like for whatever reason, the mpi compiler wrapper mpif90 cannot find a compiler called ‘gfortran’ in the $PATH.

Can you compiler a simple ‘Hello, World!’ program using mpif90 successfully?

Cheers

- Iain

--

Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
Twitter: @IainBethune
Web: http://www2.epcc.ed.ac.uk/~ibethune
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> On 3 Mar 2015, at 16:02, pnogil... at sheffield.ac.uk wrote:
> 
> Dear Users,
> 
> I have been trying to compile cp2k version 2.6.0 on our university cluster using the following arch file:
> 
> CC         = cc
> CPP        =
> FC         = mpif90 -ffree-form
> LD         = mpif90
> AR         = ar -r
> INTEL_INC  = /usr/local/packages5/intel12/composer_xe_2011_sp1.11.339/mkl/include
> INTEL_LIB  = /usr/local/packages5/intel12/composer_xe_2011_sp1.11.339/mkl/lib/intel64
> ACML_INC   = /usr/local/packages5/acml4.2.0-gfortran/gfortran64/include
> ACML_LIB   = /usr/local/packages5/acml4.2.0-gfortran/gfortran64/lib
> FFTW_INC   = /usr/local/packages5/fftw3/3.3.2/include
> FFTW_LIB   = /usr/local/packages5/fftw3/3.3.2/lib
> LIBINT_INC = /home/chp14png/Software/libint/libint-1.1.4/lib
> LIBINT_LIB = /home/chp14png/Software/libint/libint-1.1.4/include
> DFLAGS     = -D__GFORTRAN -D__FFTW3 -D__LIBINT \
>              -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
>              -D__parallel -D__SCALAPACK
> CPPFLAGS   = -traditional -C $(DFLAGS) -P
> FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none -I$(INTEL_INC) -fno-omit-frame-pointer -g\
>              -ftree-vectorize -funroll-loops\
>              -mtune=native\
>              -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC)
> LDFLAGS    = $(FCFLAGS) -I$(INTEL_INC) -L$(INTEL_LIB)
> LIBS       = /usr/local/SCALAPACK/libscalapack.a -L$(ACML_LIB)/libacml.a -L$(FFTW_LIB)/libfftw3.a -L$(LIBINT_LIB)/libderiv.a -L$(LIBINT_LIB)/libint.a \
>              -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lderiv -lint -lstdc++
> 
> OBJECTS_ARCHITECTURE = machine_gfortran.o
> 
> Compiling using a gcc mpi fortran 90 compiler (using openmpi 1.8.3) produces the error:
> 
> Tue Mar  3 14:41:11 GMT 2015\"" -D__COMPILE_HOST="\"testnode03\"" -D__COMPILE_REVISION="\"svn:14880\"" -D__SHORT_FILE__="\"kinds.F\"" /home/chp14png/Software/cp2k-2.6.0/src/base/kinds.F  
> gfortran:  : No such file or directory
> make[3]: *** [kinds.o] Error 1
> make[2]: *** [all] Error 2
> make[1]: *** [popt] Error 2
> make: *** [all] Error 2
> 
> At this point I am trying to discern if it's a problem with our hpc setup or not, so my general question is: are there any simple mistakes in the architecture file?
> 
> Best Regards
> 
> -Peter Gillespie
> 
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