<div dir="ltr">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:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Ben,<div>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?</div><div> </div><div>Alfio</div><div> <div> Il giorno giovedì 14 gennaio 2016 19:56:22 UTC+1, Ben Fotovich ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello Ben,<div>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.</div><div>Could you try to open the file:</div><div> </div><div>src/fm/cp_fm_diag.F </div><div> </div><div>and at the line 976 break it in two, e.g.:</div><div> </div><div>success = solve_evp_real_2stage(n,neig,m,n_rows,eval,v,n_rows,nblk,&</div><div> comm_row,comm_col,group,& </div><div> </div><div>Alfio Il giorno martedì 12 gennaio 2016 17:22:06 UTC+1, Ben Fotovich ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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 </div></blockquote></div></div></blockquote></div></blockquote></div></div></div></blockquote></div>