回复： [CP2K:3247] status of hybrid OpenMP+MPI version

[shoutian sun]

Hi,
1. For openmp (1.4.2):
./configure --prefix=.../openmpi142 --enable-mpi-threads --enable-shared 
--with-threads=posix --enable-mpi-f90 CC=cc cpp=cpp CXX=c++ FC=ifort

2. for cp2k.popt:
INTEL_INC=/opt/intel/Compiler/11.1/072/mkl/include
FFTW3_INC=.../fftw322/include

CC       = cc
CPP      = 
FC       = mpif90 -FR
#FC       = mpif90 
LD = mpif90 -i_dynamic -openmp
AR       = ar -r
#DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3
DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 
-D__LIBINT
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 = $(FCFLAGS) -I$(INTEL_INC) -L/opt/intel/mkl/10.1.0.015/lib/em64t 
#
LIBS = -L/opt/intel/mkl/10.1.0.015/lib/em64t -lmkl_scalapack -lmkl_em64t 
-lmkl_blacs_openmpi_lp64 -lguide -lpthread -lstdc++\
.../fftw322/lib/libfftw3.a \
.../libint114/lib/libderiv.a \
.../libint114/lib/libint.a 

OBJECTS_ARCHITECTURE = machine_intel.o


graphcon.o: graphcon.F
        $(FC) -c $(FCFLAGS2) 
----------------------------------------------------------------
"..." stands for your own direction. 


Best regards,
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