<div dir="ltr"><div>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</div><div>with the local.psmp arch. The code riuns fine with <br></div><div>export OMP_NUM_THREADS=1</div><div>but fails for >1 with:</div><div><br></div><div>*******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                        Thread number has changed                     *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                     dbcsr/dist/dbcsr_dist_methods.F:515 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack ===== <br><br>           10 dbcsr_create_new<br>            9 build_overlap_matrix<br>            8 build_core_hamiltonian_matrix<br>            7 qs_energies_init_hamiltonians<br>            6 qs_energies<br>            5 qs_forces<br>            4 cp_eval_at<br>            3 geoopt_bfgs<br>            2 cp_geo_opt<br>            1 CP2K<br></div><div>It fails whether I use elpa or not.</div><div><br></div><div>My toolchain command is:</div><div><br></div><div>

<div style="-en-clipboard:true;">./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 <br></div><div style="-en-clipboard:true;"><br></div><div style="-en-clipboard:true;">and local.psmp is:</div><div style="-en-clipboard:true;"><br></div><div style="-en-clipboard:true;">C          = /home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/gcc-7.3.0/bin/gcc<br>CXX         = /home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/gcc-7.3.0/bin/g++<br>CPP         =<br>AR          = ar -r<br>FC          = mpif90<br>LD          = mpif90<br>#<br>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  <br>#<br>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 <br>#<br>FCDEBFLAGS  = -ffree-form -std=f2003 -fimplicit-none <br>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)<br>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''</div><div style="-en-clipboard:true;">FCDEBFLAGS  = -ffree-form -std=f2003 -fimplicit-none <br>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)<br>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)<br>#<br>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'<br>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++<br></div></div><div><br></div><div><br></div><div>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.</div><div><br></div><div>Thanks for help!</div><div><br></div><div>Sincerely,</div><div><br></div><div>Ron</div><div><br></div></div>