Compiling 2.6.0
pnogil... at sheffield.ac.uk
pnogil... at sheffield.ac.uk
Tue Mar 3 16:02:36 UTC 2015
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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