[CP2K-user] [CP2K:12106] error with gnu toolchain , gnu compilers, Thread number has changed

Ronald Cohen reco... at gmail.com
Wed Aug 21 08:53:28 UTC 2019
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I had also tried the latest development version with  ELPA 2019.05.001, and had the same problem. I rolled back to 6.2 since I did not know the source of the problem
at the time. I think it is key to add -fopenmp to the flags evens if some flags are already present.

Thanks,

Ron

---
Ron Cohen
reco... at gmail.com <mailto:reco... at gmail.com>
skypename: ronaldcohen
twitter: @recohen3




> On Aug 17, 2019, at 1:35 PM, Ole Schütt <o... at schuett.name> wrote:
> 
> Hi Ron,
> 
> thanks for investigating! A couple days ago we switch the cp2k developer branch to ELPA 2019.05.001. In our nightly tests everything works fine [1]. Hence, I'm wondering if the problem got resolved or our tests are missing it?
> 
> -Ole
> 
> [1] https://dashboard.cp2k.org/archive/current-psmp/index.html
> 
> On 2019-08-16 14:16, Ronald Cohen wrote:
>> 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
>> office: 202-478-8937
>> skype: ronaldcohen
>> twitter: @recohen3
>>> On Aug 15, 2019, at 3:50 PM, Ronald Cohen <re... 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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