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

[Ronald Cohen]

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
rco... at carnegiescience.edu <mailto:rco... at carnegiescience.edu>
office: 202-478-8937
skype: ronaldcohen
twitter: @recohen3

> On Aug 15, 2019, at 3:50 PM, Ronald Cohen <reco... 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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