回复: [CP2K:4414] error during compilation of cp2k version 2.4

shoutian sun sunshou... at yahoo.com.cn
Tue May 7 12:07:57 CEST 2013


Dear xxx,
Please try this one. Modify according your computer system.
It works for me every time. Hope it can helps. I used ifort11,
mkl, openmpi, and fftw322.

regards,

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INTEL_INC=**/intel/composer_xe_2011_sp1.7.256/mkl/include
FFTW3_INC=**/fftw322/include

CC       = icc
CPP      = cpp
FC       = mpif90 -FR
#FC_fixed = mpif90 -FI
LD       = mpif90  -i_dynamic -openmp
AR       = ar -r
DFLAGS   = -D__INTEL -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__FFTSG
CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O2 -xW -heap-arrays 64 -funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O1 -xW -heap-arrays 64 -funroll-loops -fpp -free
LDFLAGS  = $(FCFLAGS) -L$(HOME)/lib -L/**/intel/mkl/lib/intel64
LIBS     = -L/home-gg/compiler/intel/mkl/lib/intel64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_scalapack_lp64 \
-lmkl_intel_thread -lmkl_core -Wl,--end-group -lm -lpthread -liomp5 -openmp -lstdc++\
**/libfftw3.a \
**/libderiv.a \
**/libint.a

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