CP2K installation error.

[Kalyanashis Jana]

Hi Alfio,
I have not compiled the MPI... It has been installed in our cluster... When
I have checked the directory with "which mpirun", it has given a path.. But
all these are installed in root. I am trying to install cp2k from my user
only.
Thanks with regards,
Kalyanashis

On Mon, Jul 27, 2015 at 10:32 AM, Alfio Lazzaro <alfio.... at gmail.com>
wrote:

> Dear Kalyanashis Jana,
> OK, if MPI is installed on your system, then probably it is not in your
> path, i.e. you cannot run mpif90 in your shell. The command mpirun is for
> running the job, while you still have to compile it, so it has nothing to
> do with your current problem.
> How do you compile a MPI Fortran source file in your cluster, which
> command you use? Probably you have mpiifort?
>
> Alfio
>
> 2015-07-27 6:55 GMT+02:00 Kalyanashis Jana <kalyan.... at gmail.com>:
>
>> 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
>>
>
>
>
> --
> Alfio Lazzaro
> skype account: alfio.lazzaro
> email: alfio.... at gmail.com (per messaggi a cui prometto di rispondere
> in qualche giorno, ma rispondo! :) )
>



-- 
Thanks with regards
Kalyanashis Jana
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