CP2K installation error.

[Kalyanashis Jana]

Thank you very much Lazzaro. MPI is installed in our cluster. Should I
 mention the mpi or mpirun path? If so, where should I mention the path?
MKL library is installed in our cluster, but I have done anything with
lapack or blas. Will it make any problem? Please kindly reply me.
Thanks in advances,
Kalyanashis Jana

On Sun, Jul 26, 2015 at 1:46 PM, Alfio Lazzaro <alfio.... at gmail.com>
wrote:

> Dear Kalyyanashis Jana,
> the error is clear:
>
> /bin/sh: mpif90: command not found
>
> This command is used to compile CP2K and it is specified in the arch file
> (FC       = mpif90). therefore the question is: do you have MPI installed
> on your cluster?
>
> Alfio
>
>
>
> Il giorno sabato 25 luglio 2015 14:25:47 UTC+2, Kalyanashis Jana ha
> scritto:
>>
>> Hi,
>>  I have tried to install cp2k software in a cluster machine. I could not
>> install it. I got the following error
>>
>> "make LDFLAGS= -C
>> /home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/tools -f
>> /home1/bganguly/cp2k-2.5.0/makefiles/../makefiles/Makefile makedepf90
>> make[1]: Entering directory
>> `/home1/bganguly/cp2k-2.5.0/obj/Linux-x86-64-intel/tools'
>> make[1]: `makedepf90' is up to date.
>> make[1]: Leaving directory
>> `/home1/bganguly/cp2k-2.5.0/obj/Linux-x86-64-intel/tools'
>> make -C /home1/bganguly/cp2k-2.5.0/makefiles/../src -f
>> /home1/bganguly/cp2k-2.5.0/makefiles/../makefiles/Makefile all.dep
>> make[1]: Entering directory `/home1/bganguly/cp2k-2.5.0/src'
>> make[1]:
>> `/home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/popt/all.dep'
>> is up to date.
>> make[1]: Leaving directory `/home1/bganguly/cp2k-2.5.0/src'
>> cp /home1/bganguly/cp2k-2.5.0/makefiles/../src/cuda/LIBCUDA_DEPENDENCIES
>> /home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/popt/libc_cuda.dep
>> if [ -e
>> /home1/bganguly/cp2k-2.5.0/makefiles/../src/dbcsr_lib/cuda/libcusmm/LIBCUSMM_DEPENDENCIES
>> ]; then \
>>           cp
>> /home1/bganguly/cp2k-2.5.0/makefiles/../src/dbcsr_lib/cuda/libcusmm/LIBCUSMM_DEPENDENCIES
>> /home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/popt/libc_cusmm.dep;
>> \
>>         fi
>> cp /home1/bganguly/cp2k-2.5.0/makefiles/../src/machine/LIBMA_DEPENDENCIES
>> /home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/popt/libc_ma.dep
>> make -C
>> /home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/popt -f
>> /home1/bganguly/cp2k-2.5.0/makefiles/../makefiles/Makefile _progr
>> make[1]: Entering directory
>> `/home1/bganguly/cp2k-2.5.0/obj/Linux-x86-64-intel/popt'
>> mpif90 -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
>> -D__FFTW3 -D__LIBXC2 -I/home1/bganguly/intel/mkl/include
>> -I/home1/bganguly/intel/mkl/include/fftw -I/opt/sgi/mpt/mpt-2.05/include
>> -I/home1/bganguly/libxc-2.2.2/include -O3 -msse2 -heap-arrays 64
>> -funroll-loops -fpp -free -D__COMPILE_ARCH="\"Linux-x86-64-intel\""
>> -D__COMPILE_DATE="\"Sat Jul 25 16:52:12 IST 2015\""
>> -D__COMPILE_HOST="\"service0\"" -D__COMPILE_REVISION="\"svn:13632\""
>> -D__SHORT_FILE__="\"f77_blas_poison.F\""
>> /home1/bganguly/cp2k-2.5.0/makefiles/../src/f77_blas_poison.F
>> /bin/sh: mpif90: command not found
>> make[1]: *** [f77_blas_poison.o] Error 127
>> make[1]: Leaving directory
>> `/home1/bganguly/cp2k-2.5.0/obj/Linux-x86-64-intel/popt'
>> make: *** [build] Error 2"
>>
>>
>>
>>
>> I have pasted the Linux-x86-64-intel.popt
>>
>>
>> # by default some intel compilers put temporaries on the stack
>> # this might lead to segmentation faults is the stack limit is set to low
>> # stack limits can be increased by sysadmins or e.g with ulimit -s 256000
>> # furthermore new ifort (10.0?) compilers support the option
>> # -heap-arrays 64
>> # add this to the compilation flags is the other options do not work
>> # The following settings worked for:
>> # - AMD64 Opteron
>> # - SUSE Linux Enterprise Server 10.0 (x86_64)
>> # - Intel(R) Fortran Compiler for Intel(R) EM64T-based applications,
>> Version 10.0.025
>> # - AMD acml library version 3.6.0
>> # - MPICH2-1.0.5p4
>> # - SCALAPACK library          1.8.0
>> #
>> INTEL_INC=/home1/bganguly/intel/mkl/include
>> INTEL_LIB=/home1/bganguly/intel/mkl/lib/intel64
>> FFT_INC=/home1/bganguly/intel/mkl/include/fftw
>> MKLROOT=/home1/bganguly/intel/mkl
>>
>>
>> CC       = icc
>> CPP      =
>> FC       = mpif90
>> LD       = mpif90
>> AR       = ar -r
>> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
>> -D__FFTW3 -D__LIBXC2
>> CPPFLAGS =
>> FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -I$(FFT_INC)
>> -I/opt/sgi/mpt/mpt-2.05/include -I/home1/bganguly/libxc-2.2.2/include -O3
>> -msse2 -heap-arrays 64 -funroll-loops -fpp -free
>> FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(FFT_INC)
>> -I/opt/sgi/mpt/mpt-2.05/include -I/home1/bganguly/libxc-2.2.2/include -O1
>> -msse2 -heap-arrays 64 -fpp -free
>> LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC) -I/opt/sgi/mpt/mpt-2.05/include
>> -I/home1/bganguly/libxc-2.2.2/include
>> LIBS =  -L$(MKLROOT)/lib/intel64
>>  $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a
>>  $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
>> /lhome1/bganguly/libxc-2.2.2/lib/libxc.a \
>>          -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential
>> -lmkl_core -lmkl_blacs_sgimpt_lp64   -lpthread -lm
>> $(INTEL_LIB)/libfftw3xf_intel.a
>>
>>
>> #LIBS     = $(INTEL_LIB)/libscalapack.a \
>> #           $(INTEL_LIB)/libblacs_init.a \
>> #           $(INTEL_LIB)/libblacs.a \
>> #           $(INTEL_LIB)/libacml.a\
>> #           $(INTEL_LIB)/libacml_mv.a \
>> #           $(INTEL_LIB)/libfftw3.a
>>
>> OBJECTS_ARCHITECTURE = machine_intel.o
>>
>>
>>
>> graphcon.o: graphcon.F
>>         $(FC) -c $(FCFLAGS2) $<"
>>
>> Please kindly tell me, what is the problem?
>> Thanks in advance,
>> Kalyanashis Jana
>>
>>


-- 
Thanks with regards
Kalyanashis Jana
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