[CP2K:7333] Re: CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)

Ben Fotovich ano... at gmail.com
Tue Jan 19 17:52:43 UTC 2016
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Hey Alfio and Michael,

Thank you for your help! I've gotten much farther with compiling this than 
before! With that said, I'm not sure the ELPA issue has been fixed: after 
adding BLAS and LAPACK to LIBS in Linux-x86-64-gfortran.popt (see below for 
contents of file), I get a new compile error, that seems to reference ELPA2:

/usr/local/openmpi-1.8.4/bin/mpif90 -D__FFTW3 -D__LIBINT -D__ELPA3 
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel 
-D__SCALAPACK -O2 -ffast-math -ffree-form -ffree-line-length-none 
-ftree-vectorize -funroll-loops -mtune=native 
-I/usr/local/fftw-3.3.4/include -I/usr/local/libint-1.1.4/include 
-I/usr/local/elpa-2015.11.001/include/elpa/modules 
-D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Tue Jan 19 
10:25:00 MST 2016\"" -D__COMPILE_HOST="\"du-hpc\"" 
-D__COMPILE_REVISION="\"svn:16458\"" 
-D__DATA_DIR="\"/root/c/cp2k-3.0/data\"" -L -L/lib64 
-L/root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt -o 
/root/c/cp2k-3.0/exe/Linux-x86-64-gfortran/cp2k_shell.popt cp2k_shell.o  
-lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd 
-lcp2ktmc -lcp2kmain -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao 
-lcp2kinput -lcp2kpw -lcp2kfft -lcp2kdbcsrwrap -ldbcsr -ldbcsrarnoldi 
-ldbcsrvec -ldbcsrmm -ldbcsrops -ldbcsrbblock -ldbcsrbdist -ldbcsrbase 
-ldbcsrdata -ldbcsrerr -lmicsmm -lclsmm -lcp2kacc -lcp2kaccmic 
-lcp2kaccopencl -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kgrid -lcp2kbase 
/usr/local/scalapack-2.0.2-gcc/lib/libscalapack-gnu.a 
/usr/local/fftw-3.3.4/lib/libfftw3.a /usr/local/libint-1.1.4/lib/libderiv.a 
/usr/local/libint-1.1.4/lib/libint.a 
/usr/local/lapack-3.5.0/lib/liblapack.a -L/usr/local/blas-3.5.0/lib/libblas 
-lblas -L/usr/local/elpa-2015.11.001/lib/libelpa_openmp.a
/usr/bin/ld: Warning: size of symbol `build_deriv1_eri' changed from 10368 
in 
/root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libcp2kmain.a(hfx_libint_wrapper.o) 
to 2048 in /usr/local/libint-1.1.4/lib/libderiv.a(init_libderiv.o)
/usr/bin/ld: Warning: size of symbol `build_eri' changed from 19208 in 
/root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libcp2kmain.a(hfx_libint_wrapper.o) 
to 5000 in /usr/local/libint-1.1.4/lib/libint.a(init_libint.o)
/root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libcp2kfm.a(cp_fm_diag.o): 
In function `__cp_fm_diag_MOD_choose_eigv_solver':
cp_fm_diag.F:(.text+0x3514): undefined reference to 
`__elpa2_MOD_solve_evp_real_2stage'
collect2: error: ld returned 1 exit status

Looking in cp2k/src/fm/cp_fm_diag.F, I see these three line, at line 60:

#if defined (__ELPA) || defined(__ELPA2) || defined(__ELPA3)
  USE ELPA2, ONLY: solve_evp_real_2stage
#endif

Could this be the issue?

Contents of Linux-x86-64-gfortran.popt:

CC         = /usr/local/openmpi-1.8.4/bin/mpicc
CPP        =
FC         = /usr/local/openmpi-1.8.4/bin/mpif90
LD         = /usr/local/openmpi-1.8.4/bin/mpif90
AR         = /usr/bin/ar -r
BLAS_LIB   = /usr/local/blas-3.5.0/lib
LAPACK_LIB = /usr/local/lapack-3.5.0/lib
ELPA_LIB   = /usr/local/elpa-2015.11.001/lib
ELPA_INC   = /usr/local/elpa-2015.11.001/include/elpa/modules
FFTW_INC   = /usr/local/fftw-3.3.4/include
FFTW_LIB   = /usr/local/fftw-3.3.4/lib
LIBINT_INC = /usr/local/libint-1.1.4/include
LIBINT_LIB = /usr/local/libint-1.1.4/lib
MPI_LIBRARY_PATH = /usr/local/scalapack-2.0.2-gcc/lib
DFLAGS     = -D__FFTW3 -D__LIBINT -D__ELPA3\
             -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
             -D__parallel -D__SCALAPACK
CPPFLAGS   =
FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
             -ftree-vectorize -funroll-loops\
             -mtune=native\
             -I$(FFTW_INC) -I$(LIBINT_INC) -I$(ELPA_INC)
LDFLAGS    = $(FCFLAGS) -L$(LIBINT_PATH) -L${FFTW3_PATH}/lib64
LIBS       = $(MPI_LIBRARY_PATH)/libscalapack-gnu.a\
             $(FFTW_LIB)/libfftw3.a\
             $(LIBINT_LIB)/libderiv.a\
             $(LIBINT_LIB)/libint.a\
             $(LAPACK_LIB)/liblapack.a\
             -L$(BLAS_LIB)/libblas -lblas\
             -L$(ELPA_LIB)/libelpa_openmp.a

And output of "env" for consistency:

MODULE_VERSION_STACK=3.2.6
MANPATH=/usr/local/python/2.7.3/share/man:/usr/local/libpng-1.4.13/share/man:/usr/local/freetype-2.5.3/share/man:/usr/local/openmpi-1.8.4/share/man:/usr/local/gcc-4.9.2/man:/usr/local/gmp-5.0.5/share/info:/usr/local/mpfr-3.1.1/share/doc/mpfr:/usr/local/mpc-1.0.1/share/info:/usr/local/torque/share/man:/usr/local/Modules/3.2.6/share/man:/usr/local/Modules/3.2.6/man
HOSTNAME=du-hpc
MPICC=/usr/local/openmpi-1.8.4/bin/mpicc
SHELL=/bin/bash
TERM=xterm
HISTSIZE=1000
QTDIR=/usr/lib64/qt-3.3
QTINC=/usr/lib64/qt-3.3/include
F90FLAGS=-I/usr/local/gcc-4.9.2/include -L/usr/local/gcc-4.9.2/lib64
USER=root
LD_LIBRARY_PATH=/usr/local/fftw-3.3.4/lib:/usr/local/elpa-2015.11.001/lib:/usr/local/scalapack-2.0.2-gcc/lib:/usr/local/lapack-3.5.0/lib:/usr/local/blas-3.5.0/lib:/usr/local/libint-1.1.4/lib:/usr/local/python/2.7.3/lib:/usr/local/libpng-1.4.13/lib:/usr/local/freetype-2.5.3/lib:/usr/local/openmpi-1.8.4/lib:/usr/local/openmpi-1.8.4/lib/openmpi:/usr/local/openmpi-1.8.4/lib/pkgconfig:/usr/local/gcc-4.9.2/lib64:/usr/local/gmp-5.0.5/lib:/usr/local/mpfr-3.1.1/lib:/usr/local/mpc-1.0.1/lib:/usr/local/maui/lib:/usr/local/torque/lib
LS_COLORS=no=00:fi=00:di=00;34:ln=00;36:pi=40;33:so=00;35:bd=40;33;01:cd=40;33;01:or=01;05;37;41:mi=01;05;37;41:ex=00;32:*.cmd=00;32:*.exe=00;32:*.com=00;32:*.btm=00;32:*.bat=00;32:*.sh=00;32:*.csh=00;32:*.tar=00;31:*.tgz=00;31:*.arj=00;31:*.taz=00;31:*.lzh=00;31:*.zip=00;31:*.z=00;31:*.Z=00;31:*.gz=00;31:*.bz2=00;31:*.bz=00;31:*.tz=00;31:*.rpm=00;31:*.cpio=00;31:*.jpg=00;35:*.gif=00;35:*.bmp=00;35:*.xbm=00;35:*.xpm=00;35:*.png=00;35:*.tif=00;35:
CXXFLAGS=-I/usr/local/gcc-4.9.2/include -L/usr/local/gcc-4.9.2/lib64
CPP=/usr/local/openmpi-1.8.4/bin/
MODULE_VERSION=3.2.6
MAIL=/var/spool/mail/root
PATH=/usr/local/elpa-2015.11.001/bin:/usr/local/python/2.7.3/bin:/usr/local/libpng-1.4.13/bin:/usr/local/freetype-2.5.3/bin:/usr/local/openmpi-1.8.4/bin:/usr/local/gcc-4.9.2/bin:/usr/local/maui/bin:/usr/local/maui/sbin:/usr/local/torque/bin:/usr/local/torque/sbin:/usr/local/Modules/3.2.6/bin:/usr/lib64/qt-3.3/bin:/usr/local/sbin:/usr/local/bin:/sbin:/bin:/usr/sbin:/usr/bin:/aspendata/sbin:/root/bin
LD_RUN_PATH=/usr/local/gcc-4.9.2/lib64
F90=/usr/local/gcc-4.9.2/bin/gfortran
PWD=/root/c/cp2k-3.0/arch
_LMFILES_=/usr/local/Modules/modulefiles/null:/usr/local/Modules/modulefiles/modules:/usr/local/Modules/modulefiles/tools/torque-maui:/usr/local/Modules/modulefiles/tools/mpc-1.0.1:/usr/local/Modules/modulefiles/tools/mpfr-3.1.1:/usr/local/Modules/modulefiles/tools/gmp-5.0.5:/usr/local/Modules/modulefiles/compilers64/gcc-4.9.2:/usr/local/Modules/modulefiles/mpi2/openmpi-1.8.4-GCC.64.IB:/usr/local/Modules/modulefiles/tools/freetype-2.5.3:/usr/local/Modules/modulefiles/tools/libpng-1.4.13:/usr/local/Modules/modulefiles/tools/python-2.7.3:/usr/local/Modules/modulefiles/tools/libint-1.1.4:/usr/local/Modules/modulefiles/tools/blas-3.5.0:/usr/local/Modules/modulefiles/tools/lapack-3.5.0:/usr/local/Modules/modulefiles/tools/scalapack-2.0.2-gcc:/usr/local/Modules/modulefiles/tools/elpa-2015.11.001:/usr/local/Modules/modulefiles/tools/fftw-3.3.4-gcc
LANG=en_US.UTF-8
MODULEPATH=/usr/local/Modules/versions:/usr/local/Modules/$MODULE_VERSION/modulefiles:/usr/local/Modules/modulefiles:
LOADEDMODULES=null:modules:tools/torque-maui:tools/mpc-1.0.1:tools/mpfr-3.1.1:tools/gmp-5.0.5:compilers64/gcc-4.9.2:mpi2/openmpi-1.8.4-GCC.64.IB:tools/freetype-2.5.3:tools/libpng-1.4.13:tools/python-2.7.3:tools/libint-1.1.4:tools/blas-3.5.0:tools/lapack-3.5.0:tools/scalapack-2.0.2-gcc:tools/elpa-2015.11.001:tools/fftw-3.3.4-gcc
F77=/usr/local/gcc-4.9.2/bin/gfortran
F77FLAGS=-I/usr/local/gcc/4.9.2-include -L/usr/local/gcc-4.9.2/lib64
CXX=/usr/local/openmpi-1.8.4/bin/mpic++
SSH_ASKPASS=/usr/libexec/openssh/gnome-ssh-askpass
HISTCONTROL=ignoredups
SHLVL=1
HOME=/root
GCCHOME=/usr/local/gcc-4.9.2
CFLAGS=-I/usr/local/gcc-4.9.2/include -L/usr/local/gcc-4.9.2/lib64
MPIHOME=/usr/local/openmpi-1.8.4
FC=/usr/local/openmpi-1.8.4/bin/mpif90
LOGNAME=root
QTLIB=/usr/lib64/qt-3.3/lib
CVS_RSH=ssh
MODULESHOME=/usr/local/Modules/3.2.6
LESSOPEN=||/usr/bin/lesspipe.sh %s
CC=/usr/local/openmpi-1.8.4/bin/mpicc
DISPLAY=localhost:11.0
INCLUDE=/usr/local/elpa-2015.11.001/include:/usr/local/libint-1.1.4/include/libint:/usr/local/libint-1.1.4/include/libderiv:/usr/local/libint-1.1.4/include/libr12:/usr/local/python/2.7.3/include/python2.7:/usr/local/libpng-1.4.13/include:/usr/local/freetype-2.5.3/include/freetype2:/usr/local/openmpi-1.8.4/include:/usr/local/gmp-5.0.5/include:/usr/local/mpfr-3.1.1/include:/usr/local/mpc-1.0.1/include
G_BROKEN_FILENAMES=1
FFLAGS=-I/usr/local/gcc-4.9.2/include -L/usr/local/gcc-4.9.2/lib64
XAUTHORITY=/root/.xauthpaXwBQ
_=/bin/env
OLDPWD=/root/c/cp2k-3.0

Thanks for your assistance!

Ben

On Saturday, January 16, 2016 at 6:29:04 AM UTC-7, Alfio Lazzaro wrote:
>
> Hi Ben,
> it seems that ELPA problem is fixed. Now you are missing BLAS library 
> linking, indeed I don't see the library in LIBS inside your arch file.
> I think your directory is
>
> /usr/local/blas-3.5.0/lib
>
> and the library should be -lrefblas
>
> Alfio
>
>
> Il giorno venerdì 15 gennaio 2016 17:23:08 UTC+1, Ben Fotovich ha scritto:
>>
>> Hey Michael,
>>
>> When I modify cp2k-3.0/arch/Linux-x86-64-gfortran.popt and change 
>> -D__ELPA2 to -D__ELPA3, below is what happens when I try to compile:
>>
>> /usr/local/openmpi-1.8.4/bin/mpif90 -D__FFTW3 -D__LIBINT -D__ELPA3 
>> -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel 
>> -D__SCALAPACK -O2 -ffast-math -ffree-form -ffree-line-length-none 
>> -ftree-vectorize -funroll-loops -mtune=native 
>> -I/usr/local/fftw-3.3.4/include -I/usr/local/libint-1.1.4/include 
>> -I/usr/local/elpa-2015.11.001/include/elpa/modules 
>> -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Fri Jan 15 
>> 09:11:28 MST 2016\"" -D__COMPILE_HOST="\"du-hpc\"" 
>> -D__COMPILE_REVISION="\"svn:16458\"" 
>> -D__DATA_DIR="\"/root/c/cp2k-3.0/data\"" -L -L/lib64 
>> -L/root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt -o 
>> /root/c/cp2k-3.0/exe/Linux-x86-64-gfortran/dbcsr_performance_driver.popt 
>> dbcsr_performance_driver.o  -ldbcsr -ldbcsrarnoldi -ldbcsrvec -ldbcsrmm 
>> -ldbcsrops -ldbcsrbblock -ldbcsrbdist -ldbcsrbase -ldbcsrdata -ldbcsrerr 
>> -lcp2kmpiwrap -lmicsmm -lclsmm -lcp2kacc -lcp2kaccmic -lcp2kaccopencl 
>> -lcp2kbase /usr/local/scalapack-2.0.2-gcc/lib/libscalapack-gnu.a 
>> /usr/local/fftw-3.3.4/lib/libfftw3.a /usr/local/libint-1.1.4/lib/libderiv.a 
>> /usr/local/libint-1.1.4/lib/libint.a 
>> -L/usr/local/elpa-2015.11.001/lib/libelpa_openmp.a
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsr.a(dbcsr_test_methods.o): 
>> In function `__dbcsr_test_methods_MOD_dbcsr_make_random_matrix':
>> dbcsr_test_methods.F:(.text+0x1198): undefined reference to `dlarnv_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrmm.a(dbcsr_mm_hostdrv.o): 
>> In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_s':
>> dbcsr_mm_hostdrv.F:(.text+0x98): undefined reference to `sgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x109): undefined reference to `sgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x175): undefined reference to `sgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x1cb): undefined reference to `sgemm_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrmm.a(dbcsr_mm_hostdrv.o): 
>> In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_d':
>> dbcsr_mm_hostdrv.F:(.text+0x288): undefined reference to `dgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x2f9): undefined reference to `dgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x365): undefined reference to `dgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x3bb): undefined reference to `dgemm_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrmm.a(dbcsr_mm_hostdrv.o): 
>> In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_c':
>> dbcsr_mm_hostdrv.F:(.text+0x478): undefined reference to `cgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x4e9): undefined reference to `cgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x555): undefined reference to `cgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x5ab): undefined reference to `cgemm_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrmm.a(dbcsr_mm_hostdrv.o): 
>> In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_z':
>> dbcsr_mm_hostdrv.F:(.text+0x678): undefined reference to `zgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x6ff): undefined reference to `zgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x77e): undefined reference to `zgemm_'
>> dbcsr_mm_hostdrv.F:(.text+0x7e6): undefined reference to `zgemm_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_blas_operations.o): 
>> In function `__dbcsr_blas_operations_MOD_dbcsr_lapack_larnv':
>> dbcsr_blas_operations.F:(.text+0x227): undefined reference to `slarnv_'
>> dbcsr_blas_operations.F:(.text+0x301): undefined reference to `dlarnv_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): 
>> In function `__dbcsr_operations_MOD_dbcsr_trace_ab_d':
>> dbcsr_operations.F:(.text+0x13b7): undefined reference to `ddot_'
>> dbcsr_operations.F:(.text+0x1445): undefined reference to `cdotu_'
>> dbcsr_operations.F:(.text+0x1833): undefined reference to `zdotu_'
>> dbcsr_operations.F:(.text+0x18e3): undefined reference to `sdot_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): 
>> In function `__dbcsr_operations_MOD_dbcsr_trace_ab_c':
>> dbcsr_operations.F:(.text+0x2726): undefined reference to `ddot_'
>> dbcsr_operations.F:(.text+0x27d0): undefined reference to `ddot_'
>> dbcsr_operations.F:(.text+0x28ae): undefined reference to `cdotu_'
>> dbcsr_operations.F:(.text+0x2985): undefined reference to `cdotu_'
>> dbcsr_operations.F:(.text+0x2dbd): undefined reference to `zdotu_'
>> dbcsr_operations.F:(.text+0x2e70): undefined reference to `zdotu_'
>> dbcsr_operations.F:(.text+0x2f56): undefined reference to `sdot_'
>> dbcsr_operations.F:(.text+0x300f): undefined reference to `sdot_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): 
>> In function `__dbcsr_operations_MOD_dbcsr_trace_ab_s':
>> dbcsr_operations.F:(.text+0x4590): undefined reference to `ddot_'
>> dbcsr_operations.F:(.text+0x4624): undefined reference to `cdotu_'
>> dbcsr_operations.F:(.text+0x4a42): undefined reference to `zdotu_'
>> dbcsr_operations.F:(.text+0x4afd): undefined reference to `sdot_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): 
>> In function `__dbcsr_operations_MOD_dbcsr_trace_ab_z':
>> dbcsr_operations.F:(.text+0x5fb5): undefined reference to `ddot_'
>> dbcsr_operations.F:(.text+0x606b): undefined reference to `ddot_'
>> dbcsr_operations.F:(.text+0x6136): undefined reference to `cdotu_'
>> dbcsr_operations.F:(.text+0x6577): undefined reference to `zdotu_'
>> dbcsr_operations.F:(.text+0x663e): undefined reference to `zdotu_'
>> dbcsr_operations.F:(.text+0x670d): undefined reference to `sdot_'
>> dbcsr_operations.F:(.text+0x67cf): undefined reference to `sdot_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): 
>> In function `__dbcsr_operations_MOD_dbcsr_filter_anytype':
>> dbcsr_operations.F:(.text+0xd57f): undefined reference to `dznrm2_'
>> dbcsr_operations.F:(.text+0xd6bf): undefined reference to `sdot_'
>> dbcsr_operations.F:(.text+0xd79c): undefined reference to `ddot_'
>> dbcsr_operations.F:(.text+0xd89f): undefined reference to `scnrm2_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): 
>> In function `__dbcsr_operations_MOD_dbcsr_init_random':
>> dbcsr_operations.F:(.text+0x11955): undefined reference to `dlarnv_'
>> dbcsr_operations.F:(.text+0x11a7f): undefined reference to `dcopy_'
>> dbcsr_operations.F:(.text+0x11b3c): undefined reference to `dcopy_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrbblock.a(dbcsr_block_access.o): 
>> In function `__dbcsr_block_access_MOD_dbcsr_put_block_c':
>> dbcsr_block_access.F:(.text+0x6de): undefined reference to `ccopy_'
>> dbcsr_block_access.F:(.text+0x1563): undefined reference to `caxpy_'
>> dbcsr_block_access.F:(.text+0x1c4c): undefined reference to `caxpy_'
>> dbcsr_block_access.F:(.text+0x1d23): undefined reference to `ccopy_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrbblock.a(dbcsr_block_access.o): 
>> In function `__dbcsr_block_access_MOD_dbcsr_put_block_s':
>> dbcsr_block_access.F:(.text+0x3025): undefined reference to `scopy_'
>> dbcsr_block_access.F:(.text+0x3cf0): undefined reference to `saxpy_'
>> dbcsr_block_access.F:(.text+0x431d): undefined reference to `saxpy_'
>> dbcsr_block_access.F:(.text+0x43f9): undefined reference to `scopy_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrbblock.a(dbcsr_block_access.o): 
>> In function `__dbcsr_block_access_MOD_dbcsr_put_block_z':
>> dbcsr_block_access.F:(.text+0x5661): undefined reference to `zcopy_'
>> dbcsr_block_access.F:(.text+0x63e6): undefined reference to `zaxpy_'
>> dbcsr_block_access.F:(.text+0x6ab7): undefined reference to `zaxpy_'
>> dbcsr_block_access.F:(.text+0x6b8f): undefined reference to `zcopy_'
>> /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrbblock.a(dbcsr_block_access.o): 
>> In function `__dbcsr_block_access_MOD_dbcsr_put_block_d':
>> dbcsr_block_access.F:(.text+0x7d6a): undefined reference to `dcopy_'
>> dbcsr_block_access.F:(.text+0x88d8): undefined reference to `daxpy_'
>> dbcsr_block_access.F:(.text+0x8edd): undefined reference to `daxpy_'
>> dbcsr_block_access.F:(.text+0x8fb9): undefined reference to `dcopy_'
>> /usr/local/scalapack-2.0.2-gcc/lib/libscalapack-gnu.a(clarnv.o): In 
>> function `clarnv_':
>> clarnv.f:(.text+0x7a): undefined reference to `slaruv_'
>> clarnv.f:(.text+0x169): undefined reference to `slaruv_'
>> /usr/local/scalapack-2.0.2-gcc/lib/libscalapack-gnu.a(zlarnv.o): In 
>> function `zlarnv_':
>> zlarnv.f:(.text+0x7f): undefined reference to `dlaruv_'
>> zlarnv.f:(.text+0x165): undefined reference to `dlaruv_'
>> collect2: error: ld returned 1 exit status
>> make[3]: *** 
>> [/root/c/cp2k-3.0/exe/Linux-x86-64-gfortran/dbcsr_performance_driver.popt] 
>> Error 1
>>
>> Thanks!
>>
>> Ben
>>
>> On Friday, January 15, 2016 at 2:52:05 AM UTC-7, Michael wrote:
>>>
>>> Hi, 
>>> g 
>>> On Thu, Jan 14, 2016 at 02:14:24PM -0800, Ben Fotovich wrote: 
>>> > I spoke too soon! 
>>> > 
>>> > Looking in elpa/src/elpa_c_interface.F90 
>>> > Line 117 shows: 
>>> > 
>>> > function solve_elpa2_evp_real_wrapper(na, nev, ncols, a, lda, ev, q, 
>>> ldq, 
>>> > nblk,    & 
>>> >                                   mpi_comm_rows, mpi_comm_cols, 
>>> > mpi_comm_all, & 
>>> >                                   THIS_REAL_ELPA_KERNEL_API, 
>>> > useQR)           & 
>>> >                                   result(success) 
>>> > bind(C,name="elpa_solve_evp_real_2stage") 
>>> > 
>>> > and line 141 shows: 
>>> > 
>>> > successFortran = solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, 
>>> nblk, 
>>> > mpi_comm_rows, mpi_comm_cols, mpi_comm_all, & 
>>> >                                            THIS_REAL_ELPA_KERNEL_API, 
>>> > useQRFortran) 
>>> > 
>>> > I may be misreading, but this looks like it is slightly different than 
>>> what 
>>> > was called from the CP2K code. Thoughts? 
>>>
>>> Indeed, ELPA changed interface between 2015.05 and 2015.11. As you are 
>>> using 2015.11, you should defined -D__ELPA3 instead of -D__ELPA2 I 
>>> believe, does that work? 
>>>
>>>
>>> Michael 
>>>
>>
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