CP2K installation error.

[Kalyanashis Jana]

Thank you so much Rolf. 'icc' and 'ifort' are in
"/home1/bganguly/intel/bin" directory and mkl library is also installed in
opt directory there is also 'icc' or ifort
(/opt/intel/Compiler/11.1/073/bin/intel64/). But I could not find out the
MPI. which mpi command could not find out the 'mpi' path.
Thanks,
Kalyanashis

On Mon, Jul 27, 2015 at 2:19 PM, Rolf David <rolf.d... at gmail.com> wrote:

> Which MPI do you use ?
>
> Try to find where ifort (or icc) is, and usually it's in the same folder.
> Or in the bin of the mpi one
>
> Maybe if you have all intel in /home1/bganguly/intel/bin ?
>
> Or try the basic:
>
> find / -name "mpiifort" or find / -name "mpif90"
>
>
> after check the "mpiifort -show" to see which version of MPI/Ifort
>
>
> Rolf
>
> On Saturday, July 25, 2015 at 2:25:47 PM UTC+2, Kalyanashis Jana wrote:
>>
>> 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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