how to run a parallel work in cp2k

zhuhong zhu zhuho... at
Fri Nov 25 11:33:33 UTC 2011

dear all:
I'm a beginner of CP2K and I want to compile a parallel version of
cp2k (cp2k.popt).
After i modified the Linux-x86-64-intel.popt and compiled it
successfully, I really got a file named cp2k.popt. but when I try to
run mpirun -np 4 cp2k.popt <input_file>. I found four individual
cp2k.popt runing. four same result are output to the terminal. So who
can tell me the details of compiling and running the parallel version
of cp2k.

below is the   Linux-x86-64-intel.popt file I used for compile.

CC       = cc
CPP      =
FC       = mpif90
LD       = mpif90
AR       = ar -r
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -xW -heap-arrays 64 -funroll-
loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free
LIBS     =  -L$(INTEL_LIB) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
            -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 \
            -lmkl_blacs_openmpi_lp64 \
        -lmkl_intel_lp64 -lmkl_sequential -lmkl_core  -lpthread \
           -lfftw3 \

OBJECTS_ARCHITECTURE = machine_intel.o

graphcon.o: graphcon.F
        $(FC) -c $(FCFLAGS2) $<

best wishes for all from hefei a small cold city.

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