CP2K installation error.

[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:
>
> 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
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150728/1a5a1524/attachment.htm>