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