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

Ben Fotovich ano... at gmail.com
Thu Jan 14 22:06:50 UTC 2016
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Additionally, I haven't dug through the ELPA source. Do you have a 
recommendation of which source file I should look through? Or which call 
I'm looking for? :D

On Thursday, January 14, 2016 at 2:58:32 PM UTC-7, Ben Fotovich wrote:
>
> I'll take a look and let you know. The version I'm using is 2015.11.001 . 
> If the interface is different, should I revert to an earlier release or 
> reply to you with the new interface?
>
> Thanks!
>
> Ben
>
> On Thursday, January 14, 2016 at 2:37:58 PM UTC-7, Alfio Lazzaro wrote:
>>
>> Hi Ben,
>> actually one possibility is that the version of ELPA you are using has a 
>> different interface w.r.t. what is implemented in CP2K. Could you check in 
>> the ELPA source file what the required parameters are?
>>
>> Alfio
>>
>>
>> Il giorno giovedì 14 gennaio 2016 19:56:22 UTC+1, Ben Fotovich ha scritto:
>>>
>>> Hey Alfio,
>>>
>>> Thank you for your response and your suggestion!
>>>
>>> I modified src/fm/cp_fm_diag.F, line 976, from
>>>
>>> success = 
>>> solve_evp_real_2stage(n,neig,m,n_rows,eval,v,n_rows,nblk,comm_row,comm_col,group,&
>>>               THIS_REAL_ELPA_KERNEL_API=kernel_type,useQR=.FALSE.)
>>>
>>> to
>>>
>>> success = solve_evp_real_2stage(n,neig,m,n_rows,eval,v,n_rows,nblk,&
>>>               comm_row,comm_col,group,&
>>>               THIS_REAL_ELPA_KERNEL_API=kernel_type,useQR=.FALSE.)
>>>
>>> And I receive the same error (as far as I can determine):
>>>
>>> /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="\"Thu Jan 14 
>>> 11:41:59 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,&
>>>               1
>>> Error: Missing actual argument for argument 'mpi_comm_all' at (1)
>>> make[3]: *** [cp_fm_diag.o] Error 1
>>>
>>>
>>> Based on the error above, regarding "mpi_comm_all", does this mean the 
>>> CP2K code isn't calling mpi_comm_all correctly? Or...?
>>>
>>> Thanks!
>>>
>>>
>>> Here is the env output, 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
>>> 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
>>>
>>> On Wednesday, January 13, 2016 at 5:29:56 AM UTC-7, Alfio Lazzaro wrote:
>>>>
>>>> Hello Ben,
>>>> it looks like you have a problem on the line lenght, which is quite 
>>>> strange since you are using the option -ffree-line-length-none.
>>>> Could you try to open the file:
>>>>
>>>> src/fm/cp_fm_diag.F
>>>>
>>>> and at the line 976 break it in two, e.g.:
>>>>
>>>> success = solve_evp_real_2stage(n,neig,m,n_rows,eval,v,n_rows,nblk,&
>>>>                    comm_row,comm_col,group,&
>>>>
>>>> Alfio
>>>>
>>>> Il giorno martedì 12 gennaio 2016 17:22:06 UTC+1, Ben Fotovich ha 
>>>> scritto:
>>>>>
>>>>> 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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