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

Ben Fotovich ano... at gmail.com
Thu Jan 14 22:58:31 CET 2016


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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