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

Hans Pabst hf.... at gmail.com
Sat Aug 17 09:23:13 UTC 2019
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Thank you for sharing the root cause! I had a similar issue recently with 
POPT (Thread number has changed), which was root-caused to an issue with 
GFortran (see 
https://github.com/cp2k/dbcsr/issues/217#issuecomment-519066844).

 Hans


Am Freitag, 16. August 2019 14:16:33 UTC+2 schrieb 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
> r... at carnegiescience.edu <javascript:>
> office: 202-478-8937
> skype: ronaldcohen
> twitter: @recohen3
>
> On Aug 15, 2019, at 3:50 PM, Ronald Cohen <re... at gmail.com <javascript:>> 
> 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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