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

[Ronald Cohen]

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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