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OpenMX 3.9 installation Date: 2022/01/09 20:42 Name: Mohammad   <mohammad.moaddeli@gmail.com> Dear all, I am trying to install OpenMX 3.9 using Intel parallel studio. I tried different config lines, however I still get errors. I followed the README.txt file for the patch file. The makefile is as following: +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ MKLROOT = /opt/intel/mkl CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64 -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -liomp5 -lpthread -lm -ldl +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ I set these lines in the /home/*/.bashrc file: ##################### parallel_studio_xe_2019_update4_cluster_edition ##################### export PATH=/opt/intel/bin:$PATH export LD_LIBRARY_PATH=/opt/intel/lib/intel64:/opt/intel/mkl/lib/intel64:$LD_LIBRARY_PATH export LD_LIBRARY_PATH=/opt/intel/mkl/bin:$LD_LIBRARY_PATH export LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/bin:$LD_LIBRARY_PATH export LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64:$LD_LIBRARY_PATH ##################### parallel_studio_xe_2019_update4_cluster_edition ##################### source /opt/intel/compilers_and_libraries/linux/bin/compilervars.sh intel64 source /opt/intel/compilers_and_libraries/linux/mkl/bin/mklvars.sh intel64 source /opt/intel/compilers_and_libraries/linux/mpi/intel64/bin/mpivars.sh export PATH=/opt/intel/mkl/include:$PATH export PATH=/opt/intel/mkl/include/fftw:$PATH export PATH=/opt/intel/mkl/include/intel64/lp64:$PATH ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The output of env is as following: LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/lib:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/lib:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2020.4.304/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2020.4.304/linux/tbb/lib/intel64/gcc4.8:/opt/intel/debugger_2020/python/intel64/lib:/opt/intel/debugger_2020/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2020.4.304/linux/daal/lib/intel64_lin:/opt/intel/compilers_and_libraries_2020.4.304/linux/daal/../tbb/lib/intel64_lin/gcc4.4:/opt/intel/compilers_and_libraries_2020.4.304/linux/daal/../tbb/lib/intel64_lin/gcc4.8:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64:/opt/intel/compilers_and_libraries_2020.4.304/linux/bin:/opt/intel/mkl/bin:/opt/intel/lib/intel64:/opt/intel/mkl/lib/intel64 LS_COLORS=rs=0:di=01;34:ln=01;36:mh=00:pi=40;33:so=01;35:do=01;35:bd=40;33;01:cd=40;33;01:or=40;31;01:mi=01;05;37;41:su=37;41:sg=30;43:ca=30;41:tw=30;42:ow=34;42:st=37;44:ex=01;32:*.tar=01;31:*.tgz=01;31:*.arc=01;31:*.arj=01;31:*.taz=01;31:*.lha=01;31:*.lz4=01;31:*.lzh=01;31:*.lzma=01;31:*.tlz=01;31:*.txz=01;31:*.tzo=01;31:*.t7z=01;31:*.zip=01;31:*.z=01;31:*.dz=01;31:*.gz=01;31:*.lrz=01;31:*.lz=01;31:*.lzo=01;31:*.xz=01;31:*.zst=01;31:*.tzst=01;31:*.bz2=01;31:*.bz=01;31:*.tbz=01;31:*.tbz2=01;31:*.tz=01;31:*.deb=01;31:*.rpm=01;31:*.jar=01;31:*.war=01;31:*.ear=01;31:*.sar=01;31:*.rar=01;31:*.alz=01;31:*.ace=01;31:*.zoo=01;31:*.cpio=01;31:*.7z=01;31:*.rz=01;31:*.cab=01;31:*.wim=01;31:*.swm=01;31:*.dwm=01;31:*.esd=01;31:*.jpg=01;35:*.jpeg=01;35:*.mjpg=01;35:*.mjpeg=01;35:*.gif=01;35:*.bmp=01;35:*.pbm=01;35:*.pgm=01;35:*.ppm=01;35:*.tga=01;35:*.xbm=01;35:*.xpm=01;35:*.tif=01;35:*.tiff=01;35:*.png=01;35:*.svg=01;35:*.svgz=01;35:*.mng=01;35:*.pcx=01;35:*.mov=01;35:*.mpg=01;35:*.mpeg=01;35:*.m2v=01;35:*.mkv=01;35:*.webm=01;35:*.ogm=01;35:*.mp4=01;35:*.m4v=01;35:*.mp4v=01;35:*.vob=01;35:*.qt=01;35:*.nuv=01;35:*.wmv=01;35:*.asf=01;35:*.rm=01;35:*.rmvb=01;35:*.flc=01;35:*.avi=01;35:*.fli=01;35:*.flv=01;35:*.gl=01;35:*.dl=01;35:*.xcf=01;35:*.xwd=01;35:*.yuv=01;35:*.cgm=01;35:*.emf=01;35:*.ogv=01;35:*.ogx=01;35:*.aac=01;36:*.au=01;36:*.flac=01;36:*.m4a=01;36:*.mid=01;36:*.midi=01;36:*.mka=01;36:*.mp3=01;36:*.mpc=01;36:*.ogg=01;36:*.ra=01;36:*.wav=01;36:*.oga=01;36:*.opus=01;36:*.spx=01;36:*.xspf=01;36: SSH_CONNECTION=46.209.170.113 7773 172.16.71.206 22 MODULES_RUN_QUARANTINE=LD_LIBRARY_PATH LD_PRELOAD LANG=en_US.UTF-8 HISTCONTROL=ignoredups HOSTNAME=hpc6.server IPPROOT=/opt/intel/compilers_and_libraries_2020.4.304/linux/ipp FI_PROVIDER_PATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/lib/prov:/usr/lib64/libfabric S_COLORS=auto INTEL_PYTHONHOME=/opt/intel/debugger_2020/python/intel64/ CLASSPATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2020.4.304/linux/daal/lib/daal.jar XDG_SESSION_ID=755 MODULES_CMD=/usr/share/Modules/libexec/modulecmd.tcl USER=moaddeli SELINUX_ROLE_REQUESTED= PWD=/codes/openmx/openmx3.9/source SSH_ASKPASS=/usr/libexec/openssh/gnome-ssh-askpass HOME=/home/moaddeli SSH_CLIENT=46.209.170.113 7773 22 CPATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/include:/opt/intel/compilers_and_libraries_2020.4.304/linux/ipp/include:/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/include:/opt/intel/compilers_and_libraries_2020.4.304/linux/pstl/include:/opt/intel/compilers_and_libraries_2020.4.304/linux/pstl/stdlib:/opt/intel/compilers_and_libraries_2020.4.304/linux/tbb/include:/opt/intel/compilers_and_libraries_2020.4.304/linux/tbb/include:/opt/intel/compilers_and_libraries_2020.4.304/linux/daal/include SELINUX_LEVEL_REQUESTED= XDG_DATA_DIRS=/home/moaddeli/.local/share/flatpak/exports/share:/var/lib/flatpak/exports/share:/usr/local/share:/usr/share NLSPATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2020/gdb/intel64/share/locale/%l_%t/%N LIBRARY_PATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/lib:/opt/intel/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/lib:/opt/intel/compilers_and_libraries_2020.4.304/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2020.4.304/linux/tbb/lib/intel64/gcc4.8:/opt/intel/compilers_and_libraries_2020.4.304/linux/tbb/lib/intel64/gcc4.8:/opt/intel/compilers_and_libraries_2020.4.304/linux/daal/lib/intel64_lin:/opt/intel/compilers_and_libraries_2020.4.304/linux/daal/../tbb/lib/intel64_lin/gcc4.4:/opt/intel/compilers_and_libraries_2020.4.304/linux/daal/../tbb/lib/intel64_lin/gcc4.8 LOADEDMODULES= DAALROOT=/opt/intel/compilers_and_libraries_2020.4.304/linux/daal INTEL_LICENSE_FILE=/opt/intel/compilers_and_libraries_2020.4.304/linux/licenses:/opt/intel/licenses:/home/moaddeli/intel/licenses SSH_TTY=/dev/pts/0 MAIL=/var/spool/mail/moaddeli TERM=xterm SHELL=/bin/bash SELINUX_USE_CURRENT_RANGE= SHLVL=1 MANPATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/man:/opt/intel/documentation_2020/en/debugger/gdb-ia/man/:::: MODULEPATH=/etc/scl/modulefiles:/usr/share/Modules/modulefiles:/etc/modulefiles:/usr/share/modulefiles LOGNAME=moaddeli DBUS_SESSION_BUS_ADDRESS=unix:path=/run/user/1000/bus XDG_RUNTIME_DIR=/run/user/1000 MKLROOT=/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl MODULEPATH_modshare=/usr/share/modulefiles:1:/usr/share/Modules/modulefiles:1:/etc/modulefiles:1 PSTLROOT=/opt/intel/compilers_and_libraries_2020.4.304/linux/pstl PATH=/opt/intel/mkl/include/intel64/lp64:/opt/intel/mkl/include/fftw:/opt/intel/mkl/include:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/bin:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/bin:/opt/intel/compilers_and_libraries_2020.4.304/linux/bin/intel64:/opt/intel/compilers_and_libraries_2020.4.304/linux/bin:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/bin:/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/bin:/opt/intel/debugger_2020/gdb/intel64/bin:/opt/intel/bin:/home/moaddeli/.local/bin:/home/moaddeli/bin:/usr/share/Modules/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/codes/qe_6.8/qe-6.8/bin:/codes/exciting/oxygen/exciting/bin TBBROOT=/opt/intel/compilers_and_libraries_2020.4.304/linux/tbb MODULESHOME=/usr/share/Modules PKG_CONFIG_PATH=/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/bin/pkgconfig INFOPATH=/opt/intel/documentation_2020/en/debugger/gdb-ia/info/ I_MPI_ROOT=/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi HISTSIZE=1000 LESSOPEN=||/usr/bin/lesspipe.sh %s BASH_FUNC_module%%=() { _module_raw "$@" 2>&1 } BASH_FUNC__module_raw%%=() { unset _mlshdbg; if [ "${MODULES_SILENT_SHELL_DEBUG:-0}" = '1' ]; then case "$-" in *v*x*) set +vx; _mlshdbg='vx' ;; *v*) set +v; _mlshdbg='v' ;; *x*) set +x; _mlshdbg='x' ;; *) _mlshdbg='' ;; esac; fi; unset _mlre _mlIFS; if [ -n "${IFS+x}" ]; then _mlIFS=$IFS; fi; IFS=' '; for _mlv in ${MODULES_RUN_QUARANTINE:-}; do if [ "${_mlv}" = "${_mlv##*[!A-Za-z0-9_]}" -a "${_mlv}" = "${_mlv#[0-9]}" ]; then if [ -n "`eval 'echo ${'$_mlv'+x}'`" ]; then _mlre="${_mlre:-}${_mlv}_modquar='`eval 'echo ${'$_mlv'}'`' "; fi; _mlrv="MODULES_RUNENV_${_mlv}"; _mlre="${_mlre:-}${_mlv}='`eval 'echo ${'$_mlrv':-}'`' "; fi; done; if [ -n "${_mlre:-}" ]; then eval `eval ${_mlre} /usr/bin/tclsh /usr/share/Modules/libexec/modulecmd.tcl bash '"$@"'`; else eval `/usr/bin/tclsh /usr/share/Modules/libexec/modulecmd.tcl bash "$@"`; fi; _mlstatus=$?; if [ -n "${_mlIFS+x}" ]; then IFS=$_mlIFS; else unset IFS; fi; unset _mlre _mlv _mlrv _mlIFS; if [ -n "${_mlshdbg:-}" ]; then set -$_mlshdbg; fi; unset _mlshdbg; return $_mlstatus } BASH_FUNC_switchml%%=() { typeset swfound=1; if [ "${MODULES_USE_COMPAT_VERSION:-0}" = '1' ]; then typeset swname='main'; if [ -e /usr/share/Modules/libexec/modulecmd.tcl ]; then typeset swfound=0; unset MODULES_USE_COMPAT_VERSION; fi; else typeset swname='compatibility'; if [ -e /usr/share/Modules/libexec/modulecmd-compat ]; then typeset swfound=0; MODULES_USE_COMPAT_VERSION=1; export MODULES_USE_COMPAT_VERSION; fi; fi; if [ $swfound -eq 0 ]; then echo "Switching to Modules $swname version"; source /usr/share/Modules/init/bash; else echo "Cannot switch to Modules $swname version, command not found"; return 1; fi } BASH_FUNC_scl%%=() { if [ "$1" = "load" -o "$1" = "unload" ]; then eval "module $@"; else /usr/bin/scl "$@"; fi } BASH_FUNC_ml%%=() { module ml "$@" } _=/usr/bin/env OLDPWD=/codes/openmx/openmx3.9 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ make -j28 all: .... .... .... ^ mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_precision.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa_utilities.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa1_compute_real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa1_compute_complex.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/aligned_mem.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa2_determine_workload.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_redist_band_real.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_redist_band_complex.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION precision_macros.h(237): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_pack_unpack_cpu_real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_pack_unpack_cpu_complex.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/real.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/complex.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_single_hh_trafo_real.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_compute_hh_trafo_real.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_compute_hh_trafo_complex.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa2_compute_real.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa2_compute_complex.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa_solve_evp_complex_2stage_double_impl.F90 mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -o DosMain.o -c DosMain.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -o Tetrahedron_Blochl.o -c Tetrahedron_Blochl.c precision_macros.h(62): #warning: keyword redefined: PRECISION precision_macros.h(237): #warning: keyword redefined: PRECISION precision_macros.h(237): #warning: keyword redefined: PRECISION ./elpa-2018.05.001/elpa_solve_evp_complex_2stage_double_impl.F90(67): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [ELPA2_COMPUTE_COMPLEX] use elpa2_compute_complex -------^ ./elpa-2018.05.001/elpa_solve_evp_complex_2stage_double_impl.F90(468): error #6632: Keyword arguments are invalid without an explicit interface. [SUCCESS] nrThreads, success=success, kernel=kernel) ------------------^ ./elpa-2018.05.001/elpa_solve_evp_complex_2stage_double_impl.F90(468): error #6632: Keyword arguments are invalid without an explicit interface. [KERNEL] nrThreads, success=success, kernel=kernel) -----------------------------------^ ./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90(67): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [ELPA2_COMPUTE_REAL] use elpa2_compute_real -------^ compilation aborted for ./elpa-2018.05.001/elpa_solve_evp_complex_2stage_double_impl.F90 (code 1) make: *** [makefile:1025: elpa_solve_evp_complex_2stage_double_impl.o] Error 1 make: *** Waiting for unfinished jobs.... ./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90(466): error #6632: Keyword arguments are invalid without an explicit interface. [SUCCESS] nrThreads, success=success, kernel=kernel) ------------------^ ./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90(466): error #6632: Keyword arguments are invalid without an explicit interface. [KERNEL] nrThreads, success=success, kernel=kernel) -----------------------------------^ compilation aborted for ./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90 (code 1) make: *** [makefile:1023: elpa_solve_evp_real_2stage_double_impl.o] Error 1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Any help will be greatly appreciated. Best, Mohammad Moaddeli Materials Science and Engineering Department, Shiraz University

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Re: OpenMX 3.9 installation ( No.1 ) Date: 2022/01/09 21:17 Name: Naoya Yamaguchi Hi, Can you try `make all` instead of `make -j28 all`? Regards, Naoya Yamaguchi Re: OpenMX 3.9 installation ( No.2 ) Date: 2022/01/09 22:20 Name: Mohammad  <mohammad.moaddeli@gmail.com> [moaddeli@hpc6 source]$ make all ... ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c DFT.c DFT.c(1960): warning #266: function "strstr" declared implicitly if (strstr(nanchar,"nan")!=NULL || strstr(nanchar,"NaN")!=NULL ^ ... ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Mixing_DM.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Mixing_H.c Mixing_H.c(2940): warning #266: function "dgetrf_" declared implicitly F77_NAME(dgetrf,DGETRF)( &M, &N, A, &LDA, IPIV, &INFO); ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Mixing_V.c Mixing_V.c(313): warning #266: function "dgemm_" declared implicitly F77_NAME(dgemm,DGEMM)( "T","N", &M, &N, &K, ^ ... ... Mixing_V.c(1268): warning #266: function "dgetri_" declared implicitly F77_NAME(dgetri,DGETRI)( &N, A, &LDA, IPIV, WORK, &LWORK, &INFO); ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Force.c Force.c(9069): warning #266: function "strcmp" declared implicitly if ((strcmp(Core_Hole_Orbital,"s")==0) && l==0 && mul==0) { ^ ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Stress.c ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Cluster_DFT_Col.c Cluster_DFT_Col.c(295): warning #266: function "solve_evp_real_" declared implicitly F77_NAME(solve_evp_real,SOLVE_EVP_REAL)(&n, &n, Cs, &na_rows, &ko[0][1], Ss, &na_rows, &nblk, &mpi_comm_rows_int, &mpi_comm_cols_int); ^ ... ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Cluster_DFT_NonCol.c Cluster_DFT_NonCol.c(328): warning #266: function "solve_evp_real_" declared implicitly F77_NAME(solve_evp_real,SOLVE_EVP_REAL)( &n, &n, Cs, &na_rows, &ko[1], Ss, &na_rows, &nblk, ^ ... ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Cluster_DFT_Dosout.c ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Band_DFT_Col.c Band_DFT_Col.c(760): warning #266: function "solve_evp_complex_" declared implicitly F77_NAME(solve_evp_complex,SOLVE_EVP_COMPLEX) ^ ... ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Band_DFT_NonCol_GB.c ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Divide_Conquer_LNO.c Divide_Conquer_LNO.c(1261): warning #266: function "Eigen_lapack_d" declared implicitly Eigen_lapack_d(C, ko, NUM, NUM); ^ ... ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Krylov.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Divide_Conquer_Dosout.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c EGAC_DFT.c EGAC_DFT.c(1067): warning #266: function "zgemm_" declared implicitly F77_NAME(zgemm,ZGEMM)("T","N",&M,&N,&K,&al,B,&LDA,GA,&LDB,&be,Mat,&LDC); ^ ... ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c LNO.c LNO.c(887): warning #266: function "dgeesx_" declared implicitly F77_NAME(dgeesx,DGEESX)( JOBVS, SORT, myselect, SENSE, &N, B, &LDA, &SDIM, WR, WI, VS, &LDVS, ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Eigen_lapack.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Eigen_lapack2.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Eigen_lapack3.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c EigenBand_lapack.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Eigen_PReHH.c Eigen_PReHH.c(190): warning #266: function "elpa_solve_evp_real_2stage_double_impl_" declared implicitly F77_NAME(elpa_solve_evp_real_2stage_double_impl,ELPA_SOLVE_EVP_REAL_2STAGE_DOUBLE_IMPL)(&na, &nev, a, &na_rows, &ko[1], z, &na_rows, &nblk, &na_cols, &mpi_comm_rows_int, &mpi_comm_cols_int, &mpiworld); ^ Eigen_PReHH.c(381): warning #266: function "solve_evp_real_" declared implicitly F77_NAME(solve_evp_real,SOLVE_EVP_REAL)(&na, &nev, a, &na_rows, &ko[1], z, &na_rows, &nblk, &mpi_comm_rows_int, &mpi_comm_cols_int); ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c BroadCast_ReMatrix.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Eigen_PHH.c Eigen_PHH.c(172): warning #266: function "elpa_solve_evp_complex_2stage_double_impl_" declared implicitly F77_NAME(elpa_solve_evp_complex_2stage_double_impl,ELPA_SOLVE_EVP_COMPLEX_2STAGE_DOUBLE_IMPL)(&na, &nev, a, &na_rows, &ko[1], z, &na_rows, &nblk, &na_cols, &mpi_comm_rows_int, &mpi_comm_cols_int, &mpiworld); ^ Eigen_PHH.c(371): warning #266: function "solve_evp_complex_" declared implicitly F77_NAME(solve_evp_complex,SOLVE_EVP_COMPLEX)(&na, &nev, a, &na_rows, &ko[1], z, &na_rows, &nblk, &mpi_comm_rows_int, &mpi_comm_cols_int); ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c BroadCast_ComplexMatrix.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c lapack_dstedc1.c ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c OutData.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c OutData_Binary.c OutData_Binary.c(1574): warning #266: function "fsync" declared implicitly fsync(fd); ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c init_alloc_first.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c File_CntCoes.c ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c TRAN_DFT.c TRAN_DFT.c(406): warning #266: function "numroc_" declared implicitly na_rows = numroc_(&n, &nblk, &my_prow, &ZERO, &np_rows); ^ ... ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c TRAN_DFT_Dosout.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c TRAN_Apply_Bias2e.c ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c TRAN_DFT_NC.c TRAN_DFT_NC.c(399): warning #266: function "numroc_" declared implicitly na_rows = numroc_(&n, &nblk, &my_prow, &ZERO, &np_rows); ^ ... ... TRAN_DFT_NC.c(569): warning #266: function "Cblacs_gridexit" declared implicitly Cblacs_gridexit(ictxt2); ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c TRAN_Set_CentOverlap_NC.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c TRAN_Set_SurfOverlap_NC.c ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c TRAN_Channel_Functions.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c TRAN_Channel_Output.c TRAN_Channel_Output.c(127): warning #266: function "strcmp" declared implicitly if (strcmp(op, "r") == 0) { cmd = 1; } ^ ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c TRAN_Calc_CurrentDensity.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c TRAN_CDen_Main.c TRAN_CDen_Main.c(826): warning #266: function "fsync" declared implicitly fsync(fd); ^ mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c elpa1.f90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c solve_evp_real.f90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c solve_evp_complex.f90 mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c NBO_Cluster.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c NBO_Krylov.c ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -g -c -o Cluster_DFT_Optical.o Cluster_DFT_Optical.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Band_DFT_Col_Optical_ScaLAPACK.c Band_DFT_Col_Optical_ScaLAPACK.c(367): warning #266: function "numroc_" declared implicitly na_rows = numroc_(&n, &nblk, &my_prow, &ZERO, &np_rows); ^ ... ... mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -g -c -o Cluster_DFT_Optical_ScaLAPACK.o Cluster_DFT_Optical_ScaLAPACK.c Cluster_DFT_Optical_ScaLAPACK.c(375): warning #266: function "solve_evp_real_" declared implicitly F77_NAME(solve_evp_real,SOLVE_EVP_REAL)(&n, &n, Cs, &na_rows, &ko[0][1], Ss, &na_rows, &nblk, &mpi_comm_rows_int, &mpi_comm_cols_int); ^ ... ... mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_precision.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa_utilities.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa1_compute_real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa1_compute_complex.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/aligned_mem.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa2_determine_workload.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_redist_band_real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_redist_band_complex.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_pack_unpack_cpu_real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_pack_unpack_cpu_complex.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/complex.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_single_hh_trafo_real.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_compute_hh_trafo_real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_compute_hh_trafo_complex.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa2_compute_real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa2_compute_complex.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa_solve_evp_complex_2stage_double_impl.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 openmx.o openmx_common.o Input_std.o Inputtools.o init.o LU_inverse.o ReLU_inverse.o truncation.o readfile.o FT_PAO.o FT_NLP.o FT_ProExpn_VNA.o FT_VNA.o FT_ProductPAO.o Hamiltonian_Cluster.o Hamiltonian_Cluster_Hs.o Hamiltonian_Cluster_NC_Hs2.o Hamiltonian_Band_NC_Hs2.o Overlap_Cluster_NC_Ss2.o Overlap_Band_NC_Ss2.o Overlap_Cluster.o Overlap_Cluster_Ss.o Set_ContMat_Cluster_LNO.o Hamiltonian_Band.o Matrix_Band_LNO.o Overlap_Band.o Hamiltonian_Cluster_NC.o Hamiltonian_Band_NC.o Hamiltonian_Cluster_SO.o Get_OneD_HS_Col.o SetPara_DFT.o XC_Ceperly_Alder.o XC_CA_LSDA.o XC_PW92C.o XC_PBE.o XC_EX.o DFT.o Mixing_DM.o Mixing_H.o Mixing_V.o Force.o Stress.o Poisson.o Poisson_ESM.o Cluster_DFT_Col.o Cluster_DFT_NonCol.o Cluster_DFT_Dosout.o Cluster_DFT_ON2.o Cluster_DFT_LNO.o Band_DFT_Col.o Band_DFT_NonCol.o Band_DFT_NonCol_GB.o Band_DFT_kpath.o Band_DFT_kpath_LNO.o Band_DFT_MO.o Unfolding_Bands.o Band_DFT_Dosout.o Set_Density_Grid.o Set_Orbitals_Grid.o Set_Aden_Grid.o Gauss_Legendre.o zero_cfrac.o xyz2spherical.o AngularF.o RadialF.o Dr_RadialF.o PhiF.o VNAF.o Dr_VNAF.o VH_AtomF.o Dr_VH_AtomF.o RF_BesselF.o QuickSort.o Nonlocal_RadialF.o KumoF.o Dr_KumoF.o Mulliken_Charge.o Occupation_Number_LDA_U.o Eff_Hub_Pot.o Coulomb_Interaction.o EulerAngle_Spin.o Smoothing_Func.o Orbital_Moment.o Pot_NeutralAtom.o Simple_Mixing_DM.o DIIS_Mixing_DM.o ADIIS_Mixing_DM.o GR_Pulay_DM.o Kerker_Mixing_Rhok.o DIIS_Mixing_Rhok.o Total_Energy.o Contract_Hamiltonian.o Contract_iHNL.o Cont_Matrix0.o Cont_Matrix1.o Cont_Matrix2.o Cont_Matrix3.o Cont_Matrix4.o Opt_Contraction.o Initial_CntCoes.o Initial_CntCoes2.o Set_XC_Grid.o Set_XC_NL1_Grid.o Get_Orbitals.o Get_dOrbitals.o Get_Cnt_Orbitals.o Get_Cnt_dOrbitals.o Gaunt.o Find_CGrids.o MD_pac.o RestartFileDFT.o Output_CompTime.o Merge_LogFile.o Make_FracCoord.o Make_InputFile_with_FinalCoord.o Output_Energy_Decomposition.o Divide_Conquer.o Divide_Conquer_LNO.o Krylov.o Divide_Conquer_Dosout.o EGAC_DFT.o LNO.o Eigen_lapack.o Eigen_lapack2.o Eigen_lapack3.o EigenBand_lapack.o Eigen_PReHH.o BroadCast_ReMatrix.o Eigen_PHH.o BroadCast_ComplexMatrix.o lapack_dstedc1.o lapack_dstedc2.o lapack_dstedc3.o lapack_dstegr1.o lapack_dstegr2.o lapack_dstegr3.o lapack_dstevx1.o lapack_dstevx2.o lapack_dstevx3.o lapack_dstevx4.o lapack_dstevx5.o lapack_dsteqr1.o Nonlocal_Basis.o Set_OLP_Kin.o Set_Nonlocal.o Set_ProExpn_VNA.o Set_CoreHoleMatrix.o Set_OLP_p.o Set_Hamiltonian.o Set_Vpot.o Voronoi_Charge.o Voronoi_Orbital_Moment.o Fuzzy_Weight.o dampingF.o deri_dampingF.o Spherical_Bessel.o iterout.o iterout_md.o Allocate_Arrays.o Free_Arrays.o Init_List_YOUSO.o outputfile1.o malloc_multidimarray.o PrintMemory.o PrintMemory_Fix.o dtime.o OutData.o OutData_Binary.o init_alloc_first.o File_CntCoes.o SCF2File.o mimic_sse.o Make_Comm_Worlds.o Set_Allocate_Atom2CPU.o Cutoff.o Generating_MP_Special_Kpt.o Maketest.o Runtest.o Memory_Leak_test.o Force_test.o Stress_test.o Show_DFT_DATA.o Generate_Wannier.o TRAN_Allocate.o TRAN_DFT.o TRAN_DFT_Dosout.o TRAN_Apply_Bias2e.o TRAN_Deallocate_Electrode_Grid.o TRAN_Deallocate_RestartFile.o TRAN_RestartFile.o TRAN_Calc_CentGreen.o TRAN_Input_std.o TRAN_Set_CentOverlap.o TRAN_Calc_CentGreenLesser.o TRAN_Input_std_Atoms.o TRAN_Set_Electrode_Grid.o TRAN_Calc_GridBound.o TRAN_Set_IntegPath.o TRAN_Output_HKS.o TRAN_Set_MP.o TRAN_Calc_SelfEnergy.o TRAN_Output_Trans_HS.o TRAN_Calc_Hopping_G.o TRAN_Calc_SurfGreen.o TRAN_Set_SurfOverlap.o TRAN_Add_Density_Lead.o TRAN_Add_ADensity_Lead.o TRAN_Set_Value.o TRAN_Poisson.o TRAN_adjust_Ngrid.o TRAN_Print.o TRAN_Print_Grid.o Lapack_LU_inverse.o TRAN_Distribute_Node.o TRAN_Output_HKS_Write_Grid.o TRAN_Credit.o TRAN_Check_Region_Lead.o TRAN_Check_Region.o TRAN_Check_Input.o DFTDvdW_init.o DFTD3vdW_init.o neb.o neb_run.o neb_check.o TRAN_Allocate_NC.o TRAN_DFT_NC.o TRAN_Set_CentOverlap_NC.o TRAN_Set_SurfOverlap_NC.o TRAN_Calc_OneTransmission.o TRAN_Main_Analysis.o TRAN_Main_Analysis_NC.o MTRAN_EigenChannel.o TRAN_Channel_Functions.o TRAN_Channel_Output.o TRAN_Calc_CurrentDensity.o TRAN_CDen_Main.o elpa1.o solve_evp_real.o solve_evp_complex.o NBO_Cluster.o NBO_Krylov.o Population_Analysis_Wannier.o Population_Analysis_Wannier2.o NabraMatrixElements.o Set_dOrbitals_Grid.o Calc_optical.o Band_DFT_NonCol_Optical.o Cluster_DFT_Optical.o Band_DFT_Col_Optical_ScaLAPACK.o Cluster_DFT_Optical_ScaLAPACK.o mod_precision.o elpa_utilities.o elpa1_compute_real.o elpa1_compute_complex.o aligned_mem.o elpa2_determine_workload.o mod_redist_band_real.o mod_redist_band_complex.o mod_pack_unpack_cpu_real.o mod_pack_unpack_cpu_complex.o real.o complex.o mod_single_hh_trafo_real.o mod_compute_hh_trafo_real.o mod_compute_hh_trafo_complex.o elpa2_compute_real.o elpa2_compute_complex.o elpa_solve_evp_real_2stage_double_impl.o elpa_solve_evp_complex_2stage_double_impl.o -L/opt/intel/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64 -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -liomp5 -lpthread -lm -ldl -lm -o openmx ld: cannot find -lmpi_usempif08 ld: cannot find -lmpi_usempi_ignore_tkr ld: cannot find -lmpi_mpifh make: *** [makefile:210: openmx] Error 1 ================================================================== Thank you for your prompt reply. Best, Mohammad ShirazU Re: OpenMX 3.9 installation ( No.3 ) Date: 2022/01/09 23:53 Name: Naoya Yamaguchi Dear Mohammad, Please set the following as explained in p. 23 of http://www.openmx-square.org/Installation_OpenMX_WSL_EN.pdf . ``` LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lifcore -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl ``` Regards, Naoya Yamaguchi Re: OpenMX 3.9 installation ( No.4 ) Date: 2022/01/10 03:22 Name: Mohammad  <mohammad.moaddeli@gmail.com> Dear Naoya, It worked. Thank you so much. Best, Mohammad

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