[CP2K-user] [CP2K:12101] error with gnu toolchain , gnu compilers, Thread number has changed

Ole Schütt o... at schuett.name
Sat Aug 17 11:35:56 UTC 2019
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Hi Ron,

thanks for investigating! A couple days ago we switch the cp2k developer 
branch to ELPA 2019.05.001. In our nightly tests everything works fine 
[1]. Hence, I'm wondering if the problem got resolved or our tests are 
missing it?

-Ole

[1] https://dashboard.cp2k.org/archive/current-psmp/index.html

On 2019-08-16 14:16, Ronald Cohen wrote:
> I got it working —the problem was elpa after all. Doing enable-omp
> in the configure was not enough. I also needed to add -fopenmp to the
> FLAGS. Now psmp works
> fine with threads.
> 
> Ron
> 
> ---
> Ronald Cohen
> Extreme Materials Initiative
> Geophysical Laboratory
> Carnegie Institution
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> r... at carnegiescience.edu
> office: 202-478-8937
> skype: ronaldcohen
> twitter: @recohen3
> 
>> On Aug 15, 2019, at 3:50 PM, Ronald Cohen <re... at gmail.com> wrote:
>> 
>> This is for the release 6.1 tarball .The error occurs in
>> dbcsr/dist/dbcsr_dist_method. I have rebuilt many times using
>> different option but always get this
>> with the local.psmp arch. The code riuns fine with
>> 
>> export OMP_NUM_THREADS=1
>> but fails for >1 with:
>> 
>> 
> *******************************************************************************
>> *   ___
>> *
>> *  /   \
>> *
>> * [ABORT]
>> *
>> *  \___/                        Thread number has changed
>> *
>> *    |
>> *
>> *  O/|
>> *
>> * /| |
>> *
>> * / \
>> dbcsr/dist/dbcsr_dist_methods.F:515 *
>> 
> *******************************************************************************
>> 
>> ===== Routine Calling Stack =====
>> 
>> 10 dbcsr_create_new
>> 9 build_overlap_matrix
>> 8 build_core_hamiltonian_matrix
>> 7 qs_energies_init_hamiltonians
>> 6 qs_energies
>> 5 qs_forces
>> 4 cp_eval_at
>> 3 geoopt_bfgs
>> 2 cp_geo_opt
>> 1 CP2K
>> 
>> It fails whether I use elpa or not.
>> 
>> My toolchain command is:
>> 
>> ./install_cp2k_toolchain.sh --with-cmake=install
>> --with-libint=install  --with-libxc=install
>> --with-elpa=/home/rcohen/gnu --enable-cuda=no --enable-omp=yes
>> --with-gcc=install --with-binutils=install
>> 
>> and local.psmp is:
>> 
>> C          =
>> 
> /home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/gcc-7.3.0/bin/gcc
>> CXX         =
>> 
> /home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/gcc-7.3.0/bin/g++
>> CPP         =
>> AR          = ar -r
>> FC          = mpif90
>> LD          = mpif90
>> #
>> DFLAGS      = -D__LIBXSMM  -D__parallel  -D__FFTW3  -D__LIBINT
>> -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__SCALAPACK
>> -D__ELPA=201705
>> #
>> WFLAGS      = -Werror=aliasing -Werror=ampersand
>> -Werror=c-binding-type -Werror=intrinsic-shadow
>> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs
>> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow
>> -Werror=unused-but-set-variable -Werror=unused-variable
>> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip
>> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only
>> #
>> FCDEBFLAGS  = -ffree-form -std=f2003 -fimplicit-none
>> CFLAGS      = -march=knl -fno-omit-frame-pointer -g  -O3
>> -funroll-loops -ffast-math $(PROFOPT) -fopenmp
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/include'
>> -m64
>> 
> -I/mnt/beegfs/intel/compilers_and_libraries_2019.4.243/linux/mkl/include
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/include'
>> -I'/home/rcohen/gnu/include/elpa_openmp-2018.11.001/modules'
>> -I'/home/rcohen/gnu/include/elpa_openmp-2018.11.001/elpa' $(DFLAGS)
>> FCFLAGS     = -march=knl -fno-omit-frame-pointer -g  -O3
>> -funroll-loops -ffast-math $(PROFOPT) -fopenmp
>> -I${MKLROOT}/include/intel64/lp64 -m64 -I${MKLROOT}/include
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/include'
>> -m64
>> 
> -I/mnt/beegfs/intel/compilers_and_libraries_2019.4.243/linux/mkl/include
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/include'
>> -I'/home/rcohen/gnu/include/elpa_openmp2018.11.001/elpa''
>> FCDEBFLAGS  = -ffree-form -std=f2003 -fimplicit-none
>> CFLAGS      = -march=knl -fno-omit-frame-pointer -g  -O3
>> -funroll-loops -ffast-math $(PROFOPT) -fopenmp
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/include'
>> -m64
>> 
> -I/mnt/beegfs/intel/compilers_and_libraries_2019.4.243/linux/mkl/include
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/include'
>> -I'/home/rcohen/gnu/include/elpa_openmp-2018.11.001/modules'
>> -I'/home/rcohen/gnu/include/elpa_openmp-2018.11.001/elpa' $(DFLAGS)
>> FCFLAGS     = -march=knl -fno-omit-frame-pointer -g  -O3
>> -funroll-loops -ffast-math $(PROFOPT) -fopenmp
>> -I${MKLROOT}/include/intel64/lp64 -m64 -I${MKLROOT}/include
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/include'
>> -m64
>> 
> -I/mnt/beegfs/intel/compilers_and_libraries_2019.4.243/linux/mkl/include
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/include'
>> 
> -I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/include'
>> -I'/home/rcohen/gnu/include/elpa_openmp-2018.11.001/modules'
>> -I'/home/rcohen/gnu/include/elpa_openmp-2018.11.001/elpa'
>> $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
>> #
>> LDFLAGS     = $(FCFLAGS) -Wl,--enable-new-dtags
>> 
> -L'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/lib'
>> 
> -Wl,-rpath='/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/lib'
>> 
> -L'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/lib'
>> 
> -Wl,-rpath='/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/lib'
>> 
> -L'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/lib'
>> 
> -Wl,-rpath='/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/lib'
>> 
> -L'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/lib'
>> 
> -Wl,-rpath='/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/lib'
>> 
> -L'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/lib'
>> 
> -Wl,-rpath='/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/lib'
>> -Wl,-rpath='/home/rcohen/gnu/lib'
>> LIBS        = -lelpa_openmp  -lxsmmf -lxsmm -ldl -lpthread -lxcf03
>> -lxc -lderiv -lint -lfftw3 -lfftw3_omp  -lmpi -lmpicxx
>> ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a
>> ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a
>> ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group
>> ${MKLROOT}/lib/intel64/libmkl_gf_lp64.a
>> ${MKLROOT}/lib/intel64/libmkl_gnu_thread.a
>> ${MKLROOT}/lib/intel64/libmkl_core.a
>> ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group
>> -lgomp -lpthread -lm -ldl -lstdc++
>> 
>> I had cp2k built fine but my system migrated to centos and I had to
>> rebuild. I had a similar problem in the past trying to use the intel
>> toolchain.
>> 
>> Thanks for help!
>> 
>> Sincerely,
>> 
>> Ron
>> 
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> https://groups.google.com/d/msgid/cp2k/cd7bcd1f-4250-4528-aab7-ff5dd656417d%40googlegroups.com
>> [1].
> 
> 
> 
> Links:
> ------
> [1]
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