CP2K installation error.

[Kalyanashis Jana]

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

[Alfio Lazzaro]

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

[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

--

Thanks with regards

Kalyanashis Jana

[Alfio Lazzaro]

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

--

Alfio Lazzaro
skype account: alfio.lazzaro
email: alfio....@gmail.com (per messaggi a cui prometto di rispondere in qualche giorno, ma rispondo! :) )

[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

[Alfio Lazzaro]

I'm sorry, we are discussing two different problems. 

The mpirun command is just for "running" your executable, there is no relation with the current problem.

First you need to compile CP2K and for that you need a proper version of the MPI distribution and compilers installed.

Since you are using Linux-x86-64-intel.popt arch file, I'm assuming that you have the Intel compilers (the intel in the name refers to that). Do you have Intel compilers in your system? If not, you need to use another compiler, like GNU (arch file Linux-x86-64-gfortran.popt). But still you need a proper version of MPI installed.

What does it mean "all these are installed in root"? I assume they are somewhere in /, therefore you can use them...

Alfio

[Rolf David]

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 

[Kalyanashis Jana]

Thank you so much Alfio. I have installed Intel MKL library in /home1/bganguly/ directory. But "which mpi" could not find the 'mpi' and showing 'mpi' command not found... The mpirun directory is "/opt/sgi/mpt/mpt-2.01/bin/mpirun" 

Thanks,

Kalyanashis Jana

[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

[Alfio Lazzaro]

OK, we are making progress...

However, the problem is not MKL.

You need to have a compiler first (I assume gfortran) and then an MPI implementation. Again, mpirun is not what we need for compiling.

Is there any other command inside:

/opt/sgi/mpt/mpt-2.01/bin/mpirun

?

We are looking for mpif90...

What I can suggest to you is to get everything from CP2K installation by using the toolchain tool under

tools/toolchain

Just run the script install_cp2k_toolchain.sh.

It will take a while and it will install everything in your area.

Alfio

[Kalyanashis Jana]

Hello Alfio,

Is there any other command inside:

/opt/sgi/mpt/mpt-2.01/bin/mpirun

?

 

Other command are:

mpiexec_mpt  mpiexec_my_mpt  mpirun  mpt_forward  omplace  rail-config 

We are looking for mpif90...

But 'mpif90' is not there...

 

What I can suggest to you is to get everything from CP2K installation by using the toolchain tool under

tools/toolchain

Just run the script install_cp2k_toolchain.sh.

It will take a while and it will install everything in your area.

Sorry, but there is no install_cp2k_toolchain.sh file in the tools directory. Even there is no "toolchain" directory

Available files in tools directory are 

"addSynopsis.py           cp2kController           Fun2D                    make_reference.py        replacer.py

analyze_gfortran_ast.py  cp2k-wisdom              get_arch_code            manual                   RestartTools

ASE                      cubecruncher             get_revision_number      maple2f90.py             robo2doxy.py

autotune_grid            dbcsr_test               hfx_tools                normalizeFortranFile.py  scriptmini

base64                   diffEpsilon.py           input_converter.py       plot_mem_from_trace.py   svn2cl

build_libsmm             dist_mat.f90             input_editing            prepare_ci.py            testUtils.py

buildUtils.py            do_replace_wp            input_parser.py          prepareDoxy.py           trajana.f90

checkRet.py              f77_interface            instantiateTemplates.py  prettify.py

clean_cwd.sh             find_bitrot_code.py      lowerPrecision.py        QS

convert_to_dp.py         find_openmp_mistakes.py  makedepf90               regtesting"

 

Thank you so much,

Kalyanashis Jana

[Alfio Lazzaro]

OK, then you don't have MPI installed on your system. Could you ask to your system administrator where are the MPI wrappers for compilation?

Alfio

[Kalyanashis Jana]

Okay. I have compiled the intel MPI in /home1/bganguly/intel directory. During installtion, it has asked whether I would like to install in /home1/bganguly/intel directory. After that, I could not find out the mkl and other directories in the intel directory. But MPI command did not find out 'mpi' path also.. Is there any other way to compile MPI and MKL library? 

Thanks in advance,

Kalyan

[Alfio Lazzaro]

I'm sorry, I don't have experience with Intel MPI... Is there any reason why you are using Intel tools? Anyway, probably someone else can answer better to your question.

BTW, you can find the toolchain script here:

http://svn.code.sf.net/p/cp2k/code/trunk/cp2k/tools/toolchain/

You can probably move to a new CP2K version and use the toolchain to compile everything.

Alfio

[Kalyanashis Jana]

Thank you very much.. I will try with the install_cp2k_toolchain.sh and will inform you.

Thanks,

Kalyanashis Jana

[Rolf David]

If you have installed Intel MPI somewhere in /home1/bganguly/intel, there should be a impi folder (like there is a mkl folder).

It's by default like 

intel/impi/$IMPI_VERSION/intel64/bin

And you have here: mpirun/mpiexec/mpiicc/mpiicpc/mpiifort.

The mpi you have (sgi/mpt/mpt-2.01/) is the SGI Message Passing Toolkit (SGI MPI if i'm correct)

Which version on Intel MPI did you installed ? Part of a package (like intel parallel studio XE cluster) or as a seperate bundle ? What are your version of intel compilers (11 ? 12 ? 14 ? 15 ?).

Or you're trying to use a MPI (SGI or other) with intel compilers ?

On Saturday, July 25, 2015 at 2:25:47 PM UTC+2, Kalyanashis Jana wrote:

[Kalyanashis Jana]

Hi David,

If you have installed Intel MPI somewhere in /home1/bganguly/intel, there should be a impi folder (like there is a mkl folder).

It's by default like 

intel/impi/$IMPI_VERSION/intel64/bin

Yeah, I have installed the MPI library in /home1/bganguly/intel directory... 

 

And you have here: mpirun/mpiexec/mpiicc/mpiicpc/mpiifort.

These commands are there in  /home1/bganguly/intel/compilers_and_libraries_2016.0.079/linux/mpi/intel64/bin directory. 

The mpi you have (sgi/mpt/mpt-2.01/) is the SGI Message Passing Toolkit (SGI MPI if i'm correct)

Which version on Intel MPI did you installed ? Part of a package (like intel parallel studio XE cluster) or as a seperate bundle ? What are your version of intel compilers (11 ? 12 ? 14 ? 15 ?).

Or you're trying to use a MPI (SGI or other) with intel compilers ?

I have installed mkl library as a separate bundle and the version was 11. But I have installed the mkl library and the MPI library in the same directory. After that, I do not find out mkl library related folder such as mkl or other folder are not   Can you please tell me the proper way to compile these two library?

Thanks with regards,

Kalyanashis Jana

[Rolf David]

I don't know how to proper compile those two. But if you have mpiicc/mpiicpc/mpiifort  in  /home1/bganguly/intel/compilers_and_libraries_2016.0.079/linux/mpi/intel64/bin directory. 

Try this arch file (hoping the arrangement of folder didn't change much fro 11 to 14)

INTEL_DIR=Where icc is probably: /opt/intel/Compiler/11.1/073/ (find / -name "icc")
INTEL_INC=$(INTEL_DIR)/include
INTEL_LIB=$(INTEL_DIR)/lib/intel64
MKL_DIR=/home1/bganguly/intel/mkl (or where mkl is, even in opt try find / -name "libfftw3xf_intel.a" you'll find the FFTW_LIB dir and you can go back to the mkl root)
MKL_INC=$(MKL_DIR)/include
MKL_LIB=$(MKL_DIR)/lib/intel64
FFTW_INC=$(MKL_INC)/fftw
FFTW_LIB=$(MKL_DIR)/interfaces/fftw3xf
LIBXC_DIR=/home1/bganguly/libxc-2.2.2
LIBXC_INC=$(LIBXC_DIR)/include
LIBXC_LIB=$(LIBXC_DIR)/lib
INC=-I$(INTEL_INC) -I$(MKL_INC) -I$(FFTW_INC) -I$(LIBXC_INC)

CC       = icc
CPP      =

FC       = mpiifort
LD       = mpiifort

AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBXC2
CPPFLAGS =

FCFLAGS   =  $(DFLAGS) $(INC) -O3 -msse2 -heap-arrays 64 -funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) $(INC) -O1 -msse2 -heap-arrays 64 -fpp -free
LDFLAGS   = $(FCFLAGS)

LIBS = -L$(MKL_LIB) -Wl,-rpath,$(MKL_LIB) \
        -lmkl_scalapack_lp64 \
        -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 \
        -lmkl_sequential -lmkl_core \
        -lstdc++ \
        $(FFTW_LIB)/libfftw3xf_intel.a \
        $(LIBXC_LIB)/libxcf90.a $(LIBXC_LIB)/libxc.a \
        -lpthread -lm

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

Of course I don't know how the O3/O1 on files for the intel 11.

But for the 14, it's (and it's with libint so the qs_vxc behave differently without I guess) :

FCFLAGS  = $(DFLAGS) $(INC) -O2 -heap-arrays 64 -funroll-loops -fpp -free (+ specific processor vectorisation/opt like your -msse2)
FCFLAGS2 = $(DFLAGS) $(INC) -O1 -heap-arrays 64 -fpp -free (+ specific processor vectorisation/opt like your -msse2)
FCFLAGS3 = $(DFLAGS) $(INC) -O0 -heap-arrays 64 -fpp -free (+ specific processor vectorisation/opt like your -msse2)
# In order to avoid segv when HF exchange for example
qs_vxc_atom.o: qs_vxc_atom.F
        $(FC) -c $(FCFLAGS2) $<
# https://groups.google.com/forum/#!topic/cp2k/G67XV-dyk5E
# -O1 on Intel Compiler
external_potential_types.o: external_potential_types.F
        $(FC) -c $(FCFLAGS2) $<
qs_linres_current.o: qs_linres_current.F
        $(FC) -c $(FCFLAGS2) $<
# https://groups.google.com/forum/#!topic/cp2k/G67XV-dyk5E
# -O0 on Intel Compiler
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
        $(FC) -c $(FCFLAGS3) $<

Rolf

[Kalyanashis Jana]

Hi David,

Thank you so much for the arch. But could not installed properly. I have requested our cluster administrator for the MPI path.. And I will try to compile it. However, I have successfully installed cp2k-2.5. in our native cluster. Mkl and MPI libraries are installed properly in the native cluster. Still there is a problem of MPI. When I have tried to run a test file I got the following error

"********************************************

 *** ERROR in open_file (MODULE cp_files) ***

 ********************************************

 *** The specified OLD file <H2O-3x3.inp> cannot be opened. It does not ***

 *** exist.                                                             ***

 *** Program stopped at line number 375 of MODULE cp_files ***

 ===== Routine Calling Stack =====

            1 create_cp2k_input_reading

 CP2K| Abnormal program termination, stopped by process number 0

--------------------------------------------------------------------------

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD

with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

You may or may not see output from other processes, depending on

exactly when Open MPI kills them."

Can you kindly tell me why did I get such error? 

Thank you very much,

Kalyanashis Jana

[Kalyanashis Jana]

Hi Alfio,

I have downloaded cp2k-2.6.1 version and run the install_cp2k_toolchain.sh. It has downloaded required softwares and generated local.popt, sopt etc file. After that, I have copied them to arch folder and run make command what I was instructed.

But I got the following error

"make[3]: *** [ma_config.o] Error 1

cc1: error: unrecognized command line option "-Wc-binding-type"

cc1: error: unrecognized command line option "-Wintrinsic-shadow"

cc1: error: unrecognized command line option "-Wintrinsics-std"

cc1: error: unrecognized command line option "-Wno-tabs"

cc1: error: unrecognized command line option "-Wrealloc-lhs-all"

cc1: error: unrecognized command line option "-Wtarget-lifetime"

cc1: error: unrecognized command line option "-Wunused-but-set-variable"

/soft/bishwajit/cp2k-2.6.1/src/ma/ma_config.F:0: error: bad value (native) for -march= switch

/soft/bishwajit/cp2k-2.6.1/src/ma/ma_config.F:0: error: bad value (native) for -mtune= switch

make[3]: *** [ma_config.o] Error 1

cc1: error: unrecognized command line option "-Wc-binding-type"

cc1: error: unrecognized command line option "-Wintrinsic-shadow"

cc1: error: unrecognized command line option "-Wintrinsics-std"

cc1: error: unrecognized command line option "-Wno-tabs"

cc1: error: unrecognized command line option "-Wrealloc-lhs-all"

cc1: error: unrecognized command line option "-Wtarget-lifetime"

cc1: error: unrecognized command line option "-Wunused-but-set-variable"

/soft/bishwajit/cp2k-2.6.1/src/ma/ma_kinds.F:0: error: bad value (native) for -march= switch

/soft/bishwajit/cp2k-2.6.1/src/ma/ma_kinds.F:0: error: bad value (native) for -mtune= switch

make[3]: *** [ma_kinds.o] Error 1

make[2]: *** [all] Error 2

make[1]: *** [popt] Error 2

cc1: error: unrecognized command line option "-Wc-binding-type"

cc1: error: unrecognized command line option "-Wintrinsic-shadow"

cc1: error: unrecognized command line option "-Wintrinsics-std"

cc1: error: unrecognized command line option "-Wno-tabs"

cc1: error: unrecognized command line option "-Wrealloc-lhs-all"

cc1: error: unrecognized command line option "-Wtarget-lifetime"

cc1: error: unrecognized command line option "-Wc-binding-type"

cc1: error: unrecognized command line option "-Wunused-but-set-variable"

cc1: error: unrecognized command line option "-Wintrinsic-shadow"

cc1: error: unrecognized command line option "-Wintrinsics-std"

cc1: error: unrecognized command line option "-Wno-tabs"

cc1: error: unrecognized command line option "-Wrealloc-lhs-all"

cc1: error: unrecognized command line option "-Wtarget-lifetime"

cc1: error: unrecognized command line option "-Wunused-but-set-variable"

/soft/bishwajit/cp2k-2.6.1/src/ma/ma_kinds.F:0: error: bad value (native) for -march= switch

/soft/bishwajit/cp2k-2.6.1/src/ma/ma_kinds.F:0: error: bad value (native) for -mtune= switch

make[3]: /soft/bishwajit/cp2k-2.6.1/src/ma/machine_architecture_types.F:0: error: bad value (native) for -march= switch

*** [ma_kinds.o] Error 1/soft/bishwajit/cp2k-2.6.1/src/ma/machine_architecture_types.F:0: error: bad value (native) for -mtune= switch

make[3]: *** [machine_architecture_types.o] Error 1

make[2]: *** [all] Error 2

make[1]: *** [psmp] Error 2

make: *** [all] Error 2"

AND THE LOCAL.POPT file is here

"CC       = gcc

CPP      =

FC       = mpif90

LD       = mpif90

AR       = ar -r

WFLAGS   = -Waliasing -Wampersand -Wc-binding-type -Wintrinsic-shadow -Wintrinsics-std -Wline-truncation -Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow -Wunused-but-set-variable -Wunused-variable -Wconversion -Werror

DFLAGS   = -D__LIBINT -D__FFTW3 -D__LIBXC2 -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__parallel -D__SCALAPACK

FCFLAGS  = -I$(CP2KINSTALLDIR)/include -std=f2003 -fimplicit-none -ffree-form -fno-omit-frame-pointer -g -O1 -O3 -march=native -ffast-math $(DFLAGS) $(WFLAGS)

LDFLAGS  = -L$(CP2KINSTALLDIR)/lib $(FCFLAGS)

CFLAGS   = $(DFLAGS) -I$(CP2KINSTALLDIR)/include -fno-omit-frame-pointer -g -O1

LIBS     = -lxc -lderiv -lint  -lscalapack -lreflapack -lrefblas -lstdc++ -lfftw3"

Please kindly help me...

[Alfio Lazzaro]

Hi Kalyanashis Jana,

OK, I assume that everything was correctly installed.

The next step is to set the environment variables to use what you have installed.

Have you done source of the setup files under the install directory in the toolchain installation?

You have to do that for every shell you open (probably you can put in some shell startup file). Just type:

source <path-to-setup>/setup

Then you can check the MPI version by typing:

mpif90 -v

mpifort for MPICH version 3.1.2

Using built-in specs.

COLLECT_GCC=gfortran

COLLECT_LTO_WRAPPER=/data/vjoost/toolchain-gcc492/install/libexec/gcc/x86_64-unknown-linux-gnu/4.9.2/lto-wrapper

Target: x86_64-unknown-linux-gnu

Configured with: /data/vjoost/toolchain-gcc492/build/gcc-4.9.2/configure --prefix=/data/vjoost/toolchain-gcc492/install --enable-languages=c,c++,fortran --disable-multilib --disable-bootstrap --enable-lto --enable-plugins

Thread model: posix

gcc version 4.9.2 (GCC) 

After that you can move to compile CP2K....

Alfio