This is the user forum of the DFT FLAPW code FLEUR.
It is meant to be used as a place to asks questions to other users and the developers, to provide feedback and suggestions.
The documentation of the code can be found at the FLEUR homepage.
[b][/b]
[i][/i]
[u][/u]
[code][/code]
[quote][/quote]
[spoiler][/spoiler]
[url][/url]
[img][/img]
[video][/video]
Smileys
smile
smile2
spook
alien
zunge
rose
shy
clown
devil
death
sick
heart
idee
frage
blush
mad
sad
wink
frown
crazy
grin
hmm
laugh
mund
oh
rolling_eyes
oh2
shocked
cool
[pre][/pre]
Farben
[rot][/rot]
[blau][/blau]
[gruen][/gruen]
[orange][/orange]
[lila][/lila]
[weiss][/weiss]
[schwarz][/schwarz]
vikas
Posts: 2 | Last online: 05.07.2021
Date registered
05.03.2021
Sex
not specified
    • vikas has written a new post "Error regarding MPI_THREAD" 05.05.2021

      The problem solved by shifting to newer version of intel and by removing link to libxc (this is surprising ! ), but it worked.

    • vikas has written a new post "Error regarding MPI_THREAD" 05.03.2021

      I could not attach the files, hence pasting the content below:
      -- The C compiler identification is Intel 18.0.5.20180823
      -- The CXX compiler identification is Intel 18.0.5.20180823
      -- The Fortran compiler identification is Intel 18.0.5.20180823
      -- Check for working C compiler: /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiicc
      -- Check for working C compiler: /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiicc -- works
      -- Detecting C compiler ABI info
      -- Detecting C compiler ABI info - done
      -- Detecting C compile features
      -- Detecting C compile features - done
      -- Check for working CXX compiler: /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiicpc
      -- Check for working CXX compiler: /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiicpc -- works
      -- Detecting CXX compiler ABI info
      -- Detecting CXX compiler ABI info - done
      -- Detecting CXX compile features
      -- Detecting CXX compile features - done
      -- Check for working Fortran compiler: /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiifort
      -- Check for working Fortran compiler: /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiifort -- works
      -- Detecting Fortran compiler ABI info
      -- Detecting Fortran compiler ABI info - done
      -- Checking whether /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiifort supports Fortran 90
      -- Checking whether /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiifort supports Fortran 90 -- yes
      Linker seems OK
      -- Found Doxygen: /usr/bin/doxygen (found version "1.8.5") found components: doxygen dot
      Intel Fortran detected
      -- Found LibXml2: /usr/lib64/libxml2.so (found version "2.9.1")
      XML Library found for linking:TRUE
      XML Library found for C:TRUE
      LAPACK Library found:TRUE
      sched.h used
      MPI Library found:TRUE
      FFT from MKL found:TRUE
      FFT from FFTW found:FALSE
      PROGRESS_THREAD :TRUE
      Change Dir: /home/vikask/softwares/FLEUR/New_FLEUR/fleur/build/CMakeFiles/CMakeTmp

      Run Build Command(s):/usr/bin/gmake cmTC_ae479/fast
      /usr/bin/gmake -f CMakeFiles/cmTC_ae479.dir/build.make CMakeFiles/cmTC_ae479.dir/build
      gmake[1]: Entering directory `/home/vikask/softwares/FLEUR/New_FLEUR/fleur/build/CMakeFiles/CMakeTmp'
      Building C object CMakeFiles/cmTC_ae479.dir/test_prog.c.o
      /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiicc -I/usr/include/libxml2 -o CMakeFiles/cmTC_ae479.dir/test_prog.c.o -c /home/vikask/softwares/FLEUR/New_FLEUR/fleur/cmake/tests/test_prog.c
      Linking C executable cmTC_ae479
      /home/opt_ohpc_pub/utils/cmake/3.14.3/bin/cmake -E cmake_link_script CMakeFiles/cmTC_ae479.dir/link.txt --verbose=1
      /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiicc -I/usr/include/libxml2 -rdynamic CMakeFiles/cmTC_ae479.dir/test_prog.c.o -o cmTC_ae479
      gmake[1]: Leaving directory `/home/vikask/softwares/FLEUR/New_FLEUR/fleur/build/CMakeFiles/CMakeTmp'

      SpFFT found:FALSE
      HDF5 Library found:FALSE
      Wannier90 1.2 Library found:FALSE
      Magma test:-lmagma
      Magma test:-L;-lmagma
      MAGMA Library found:FALSE
      You asked for LibXC support but cmake couldn't find it. We will try to download and compile along with FLEUR
      -- Found Git: /usr/bin/git (found version "1.8.3.1")
      libxc was patched
      -- Setting option CMAKE_BUILD_TYPE: Release
      -- Setting (unspecified) option BUILD_SHARED_LIBS: OFF
      -- Setting (unspecified) option BUILD_TESTING: ON
      -- Setting (unspecified) option BUILD_FPIC: ON
      -- Setting (unspecified) option NAMESPACE_INSTALL_INCLUDEDIR: /
      -- Setting (unspecified) option ENABLE_GENERIC: OFF
      -- Setting (unspecified) option ENABLE_XHOST: ON
      -- Performing Test CMAKE_C_FLAGS [-xHost] - Success, Appending
      -- Performing Test CMAKE_CXX_FLAGS [-xHost] - Success, Appending
      -- Performing Test CMAKE_Fortran_FLAGS [-xHost] - Success, Appending
      -- Setting option ENABLE_FORTRAN: ON
      -- Setting (unspecified) option DISABLE_VXC: OFF
      -- Setting (unspecified) option DISABLE_FXC: OFF
      -- Setting (unspecified) option DISABLE_KXC: ON
      -- Setting (unspecified) option DISABLE_LXC: ON
      -- Performing Test standard_math_library_linked_to_automatically
      -- Performing Test standard_math_library_linked_to_automatically - Success
      -- Performing Test HAVE_CBRT
      -- Performing Test HAVE_CBRT - Success
      -- Version: Full 5.0.0
      -- SO Version: Full 9:0:0 Major 9
      -- Found Perl: /usr/bin/perl (found version "5.16.3")
      perl: warning: Setting locale failed.
      perl: warning: Please check that your locale settings:
      LANGUAGE = (unset),
      LC_ALL = "",
      LC_CTYPE = "UTF-8",
      LC_MESSAGES = "",
      LANG = "en_US.UTF-8"
      are supported and installed on your system.
      perl: warning: Falling back to the standard locale ("C").
      Libxc Library found:TRUE
      ARPACK Library found:TRUE
      EDsolver Library found:FALSE
      Test for SCALAPACK with:-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64
      SCALAPACK Library found:TRUE
      ELPA Library found:FALSE
      ChASE Library found:FALSE
      compile_date="2021-04-18T16:03:15"
      compile_user="vikask"
      compile_host="login2"
      gitdesc="MaX-R5.1-5-gcd10be1"
      gitbranch="release"
      githash="cd10be10f4a7dc8a6f716228852ab055ed5014fa"
      /usr/bin/docker->fleur_MPI
      ^[[1;31m

      ************************Summary***************************^[[m
      ^[[32mCompiler : ^[[m /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiifort
      ^[[32mCompiler ID: ^[[m Intel
      ^[[32mFlags : ^[[m -I/opt/ohpc/pub/libs/gnu8/hdf5/1.10.5/include -mkl -mkl -qopenmp -assume byterecl -no-wrap-margin -r8 -qopenmp -I/home/vikask/softwares/FLEUR/New_FLEUR/fleur/build/external/libxc-git
      ^[[32mUse OpenMP : ^[[m ON
      ^[[32mLibraries : ^[[m -lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64;-L/opt/ohpc/pub/libs/gnu8/hdf5/1.10.5/lib;-L/opt/ohpc/pub/libs/gnu8/hdf5/1.10.5/lib;/usr/lib64/libxml2.so

      ^[[31mThese Libraries are required:^[[m
      ^[[32m XML Library found : ^[[m TRUE
      ^[[32m LAPACK Library found : ^[[m TRUE
      ^[[31mThese Libraries are optional:^[[m
      ^[[32m ELPA (one node) Library found : ^[[m
      ^[[32m FFT from MKL found : ^[[m TRUE
      ^[[32m FFT from FFTW found : ^[[m FALSE
      ^[[32m SpFFT found : ^[[m FALSE
      ^[[32m LibXC Library found : ^[[m TRUE
      ^[[32m HDF5 Library found : ^[[m FALSE
      ^[[32m Wannier90 1.2 Library found : ^[[m FALSE
      ^[[32m Wannier90-4 Library found : ^[[m
      ^[[32m Wannier90-5 Library found : ^[[m
      ^[[32m EDSolver Library found : ^[[m FALSE
      ^[[32m MAGMA Library found : ^[[m FALSE
      ^[[32m progress thread compiled : ^[[m TRUE
      ^[[32m MPI Library found : ^[[m TRUE
      ^[[32m SCALAPACK Library found : ^[[m TRUE
      ^[[32m ELPA Library found : ^[[m FALSE
      ^[[32m ChASE Library found : ^[[m FALSE
      ^[[32m Compile GPU version : ^[[m FALSE


      ^[[32mCompile serial version : ^[[m FALSE
      ^[[32mCompile parallel version : ^[[m TRUE


      ^[[32mGit describe : ^[[mMaX-R5.1-5-gcd10be1
      ^[[32mGit hash : ^[[mcd10be10f4a7dc8a6f716228852ab055ed5014fa
      ^[[32mDoxygen found : ^[[mYES
      ^[[1;31m************************-------***************************^[[m
      -- Configuring done
      -- Generating done
      -- Build files have been written to: /home/vikask/softwares/FLEUR/New_FLEUR/fleur/build

      *****************************************************
      ldd_FLEUR output pasted below:

      linux-vdso.so.1 => (0x00007ffc52f95000)
      libmkl_intel_lp64.so => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/lib/intel64/libmkl_intel_lp64.so (0x00007ff772d27000)
      libmkl_intel_thread.so => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/lib/intel64/libmkl_intel_thread.so (0x00007ff7708fc000)
      libmkl_core.so => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/lib/intel64/libmkl_core.so (0x00007ff76c8af000)
      libiomp5.so => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/compiler/lib/intel64/libiomp5.so (0x00007ff76c4cc000)
      libmkl_scalapack_lp64.so => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/lib/intel64/libmkl_scalapack_lp64.so (0x00007ff76bbcb000)
      libmkl_blacs_intelmpi_lp64.so => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so (0x00007ff76b989000)
      libxml2.so.2 => /lib64/libxml2.so.2 (0x00007ff76b61f000)
      libirng.so => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/compiler/lib/intel64/libirng.so (0x00007ff76b2ab000)
      libcilkrts.so.5 => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/compiler/lib/intel64/libcilkrts.so.5 (0x00007ff76b06e000)
      libstdc++.so.6 => /opt/ohpc/pub/compiler/gcc/8.3.0/lib64/libstdc++.so.6 (0x00007ff76aceb000)
      libmpifort.so.12 => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/lib/libmpifort.so.12 (0x00007ff76a942000)
      libmpi.so.12 => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/mpi/intel64/lib/release/libmpi.so.12 (0x00007ff769ce6000)
      libdl.so.2 => /lib64/libdl.so.2 (0x00007ff769ae2000)
      librt.so.1 => /lib64/librt.so.1 (0x00007ff7698da000)
      libpthread.so.0 => /lib64/libpthread.so.0 (0x00007ff7696be000)
      libm.so.6 => /lib64/libm.so.6 (0x00007ff7693bc000)
      libc.so.6 => /lib64/libc.so.6 (0x00007ff768fee000)
      libgcc_s.so.1 => /opt/ohpc/pub/compiler/gcc/8.3.0/lib64/libgcc_s.so.1 (0x00007ff768dd6000)
      /lib64/ld-linux-x86-64.so.2 (0x00007ff773837000)
      libz.so.1 => /lib64/libz.so.1 (0x00007ff768bc0000)
      liblzma.so.5 => /lib64/liblzma.so.5 (0x00007ff76899a000)
      libintlc.so.5 => /opt/ohpc/pub/intel2018/compilers_and_libraries_2018.5.274/linux/compiler/lib/intel64/libintlc.so.5 (0x00007ff76872c000)

Recipient
vikas
Subject:


text:

Sign up, to leave a comment


Xobor Einfach ein eigenes Xobor Forum erstellen
Datenschutz