Parallel CP2K installation using MKL
권대운
daeu... at gmail.com
Mon Mar 21 09:33:40 UTC 2016
Hello all,
I am trying to install CP2K using the Intel MKL library.But it does not
make progress in this area still does not ask for help.
I work is this:
1. 'Linux-x86-64-intel.ppt' content editing.
Edits are as follows:
CC = icc
CPP = cpp
FC = ifort -FR
FC_fixed = ifort -FI
LD = ifort
AR = ar -r
INTEL_MKL = /opt/intel/mkl
INTEL_INC = $(INTEL_MKL)/include/fftw
INTEL_LIB = $(INTEL_MKL)/lib/intel64
DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__FFTW3
CPPFLAGS = -traditional -C $(DFLAGS) -P
FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O3 -msse2 -heap-arrays 64
-funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -msse2 -heap-arrays 64 -fpp -free
LDFLAGS = $(FCFLAGS) -I$(INTEL_INC)
LIBS = -L$(INTEL_LIB) -lfftw3xf_intel \
-L${INTEL_LIB} -I${INTEL_INC} -I${INTEL_INC}/intel64/lp64
-lmkl_blas95_lp64 \
-L${INTEL_LIB} -I${INTEL_INC} -I${INTEL_INC}/intel64/lp64
-lmkl_lapack95_lp64 \
${INTEL_LIB}/libmkl_scalapack_lp64.a
${INTEL_LIB}/libmkl_solver_lp64_sequential.a -Wl,--start-group
${INTEL_LIB}/libmkl_intel_lp64.a ${INTEL_LIB}/libmkl_sequential.a
${INTEL_LIB}/libmkl_core.a ${INTEL_LIB}/libmkl_blacs_openmpi_lp64.a
-Wl,--end-group -lpthread
OBJECTS_ARCHITECTURE = machine_intel.o
2. cd ~ / [CP2K folder] / makefile /
3. make -j 4 ARCH = Linux-x86-64-intel VERSION = popt
Proceed as above, but an error message is generated.
Error contents are as follows:
/tmp/ifortVI9rVw.i90(17928): catastrophic error: Too many errors, exiting
compilation aborted for message_passing.f90 (code 1)
make[3]: *** [message_passing.o] Error 1
make[3]: *** Waiting for unfinished jobs....
make[2]: *** [all] Error 2
make[1]: *** [popt] Error 2
make: *** [all] Error 2
that's all
What Did I do wrong??
Thank you
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