Some problem during compiling cp2k-4.1 using intel compiler
Tianshu Jiang in Beijing
jts2t... at gmail.com
Fri Apr 6 12:11:56 UTC 2018
Dear all,
I have been compiling cp2k-4.1 using intel compiler for several days but
there is always problems.
I edit both Linux-x86-64-gfortran.psmp and Linux-x86-64-intel-mic.psmp file
according to the tutorial searched from the internet.
But in my latest trial, the beginning is OK, then the error emerge.
The compiling environment is on our cluster, the version of Intel compiler
is 17.0.1, libint 1.1.4 and libxc 2.2.2.
The error information is as follows
mpiifort -c -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3 -
D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel -D__SCALAPACK
-O2 -g -traceback -fpp -free -I/soft/intel_2017/compilers_and_libraries_2017
/linux/mkl/include -I/soft/intel_2017/compilers_and_libraries_2017/linux/mkl
/include/fftw -I/share/home/tshjiang/intel_cp2k/tools/toolchain/install/
libint-1.1.4/include -I/share/home/tshjiang/intel_cp2k/tools/toolchain/
install/libxc-2.2.2/include -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -
D__COMPILE_DATE="\"Fri Apr 6 19:45:36 CST 2018\"" -D__COMPILE_HOST=
"\"ln02\"" -D__COMPILE_REVISION="\"svn:17462\"" -D__DATA_DIR=
"\"/share/home/tshjiang/intel_cp2k/data\"" -D__SHORT_FILE__=
"\"eri_mme/eri_mme_lattice_summation.F\"" /share/home/tshjiang/intel_cp2k/
src/eri_mme/eri_mme_lattice_summation.F
ld: group ended before it began (--help for usage)
make[3]: *** [/share/home/tshjiang/intel_cp2k/exe/Linux-x86-64-gfortran/
graph.psmp] Error 1
make[3]: *** Waiting for unfinished jobs....
make[2]: *** [all] Error 2
make[1]: *** [psmp] Error 2
make: *** [all] Error
I even can not figure out where is the error. The command of make is:
make -j 8 ARCH=Linux-x86-64-gfortran VERSION=psmp
the arch file looks like
# Tested with: GFortran 4.9.2, MPICH 3.1, LAPACK 3.5.0, ScaLAPACK 2.0.2
CC = icc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
LIBINT_INC = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/libint-
1.1.4/include
LIBINT_LIB = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/libint-
1.1.4/lib
LIBXC_INC = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/libxc-
2.2.2/include
LIBXC_LIB = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/libxc-
2.2.2/lib
DFLAGS = -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3\
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
-D__parallel -D__SCALAPACK
CFLAGS = $(DFLAGS)
CPPFLAGS =
MKLROOT = /soft/intel_2017/compilers_and_libraries_2017/linux/mkl
FCFLAGS = $(DFLAGS) -O2 -g -traceback -fpp -free \
-I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I$(LIBINT_INC)
-I$(LIBXC_INC)
FCFLAGS2 = $(DFLAGS) -O0 -g -traceback -fpp -free \
-I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I$(LIBINT_INC)
-I$(LIBXC_INC)
LDFLAGS = $(FCFLAGS) -static-intel
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
LIBS = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
-WI,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
$(MKLROOT)/lib/intel64/libmkl_sequential.a \
$(MKLROOT)/lib/intel64/libmkl_core.a \
$(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-
group \
-lpthread -lm \
-L$(LIBXC_LIB) -lxcf90 -lxc \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a -lstdc++
mp2_optimize_ri_basis.o:mp2_optimize_ri_basis.F
$(FC) -c $(FCFLAGS2) $<
hfx_contraction_methods.o:hfx_contraction_methods.F
$(FC) -c $(FCFLAGS2) $<
Can anyone encounter the similar situation and give some advice.
I will be appreciated for your suggestion.
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