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

Ben Fotovich ano... at gmail.com
Tue Jan 12 17:22:06 CET 2016


Hello,

I've been trying to compile cp2k, for use on our HPC. I think I have worked 
through most of the dependency issues, but there is currently 1 in which 
I'm not sure how to proceed. See below for more information about the 
compile command, the error output, the contents of 
Linux-x86-64-gfortran.popt used, and the output of "env" for compiling.

Thanks for any assistance!

Ben Fotovich

***

When I run "make -j 2 ARCH=Linux-x86-64-gfortran VERSION=popt" the compiles 
goes fine until this compiler error:

/usr/local/openmpi-1.8.4/bin/mpif90 -c -D__FFTW3 -D__LIBINT -D__ELPA2 
-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 12 
08:58:08 MST 2016\"" -D__COMPILE_HOST="\"du-hpc\"" 
-D__COMPILE_REVISION="\"svn:16458\"" 
-D__DATA_DIR="\"/root/c/cp2k-3.0/data\"" 
-D__SHORT_FILE__="\"fm/cp_fm_diag.F\"" /root/c/cp2k-3.0/src/fm/cp_fm_diag.F 
/root/c/cp2k-3.0/src/fm/cp_fm_diag.F:976.14:

    success = 
solve_evp_real_2stage(n,neig,m,n_rows,eval,v,n_rows,nblk,comm_row,comm_col,g
              1
Error: Missing actual argument for argument 'mpi_comm_all' at (1)
make[3]: *** [cp_fm_diag.o] Error 1
make[3]: *** Waiting for unfinished jobs....
make[2]: *** [all] Error 2
make[1]: *** [popt] Error 2
make: *** [all] Error 2

Here is the contents of Linux-x86-64-gfortran.popt as I modified it for 
compilation:

# Tested with: GFortran 4.9.1, MPICH 3.1, LAPACK 3.5.0, ScaLAPACK 2.0.2
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
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__ELPA2\
             -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\
             $(LIBINT_LIB)/libint.a\
             -L$(ELPA_LIB)/libelpa_openmp.a

Here is the output of "env" when compiling:

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
OLDPWD=/root/c/cp2k-3.0
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/makefiles
_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/.xauthCIgfdr
_=/bin/env

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