<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">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 <div class="">at the time. I think it is key to add -fopenmp to the flags evens if some flags are already present.</div><div class=""> </div><div class="">Thanks,</div><div class=""> </div><div class="">Ron</div><div class=""> <div class=""> <div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">--- Ron Cohen <a href="mailto:reco...@gmail.com" class="">reco...@gmail.com</a> skypename: ronaldcohen</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">twitter: @recohen3 <div class=""> </div></div> </div> <div> <blockquote type="cite" class=""><div class="">On Aug 17, 2019, at 1:35 PM, Ole Schütt <<a href="mailto:o...@schuett.name" class="">o...@schuett.name</a>> wrote:</div> <div class=""><div class="">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] <a href="https://dashboard.cp2k.org/archive/current-psmp/index.html" class="">https://dashboard.cp2k.org/archive/current-psmp/index.html</a> On 2019-08-16 14:16, Ronald Cohen wrote: <blockquote type="cite" class="">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 rco...@<a href="http://carnegiescience.edu" class="">carnegiescience.edu</a> office: 202-478-8937 skype: ronaldcohen twitter: @recohen3 <blockquote type="cite" class="">On Aug 15, 2019, at 3:50 PM, Ronald Cohen <reco...@<a href="http://gmail.com" class="">gmail.com</a>> 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: </blockquote>******************************************************************************* <blockquote type="cite" class="">* ___ * * / \ * * [ABORT] * * \___/ Thread number has changed * * | * * O/| * * /| | * * / \ dbcsr/dist/dbcsr_dist_methods.F:515 * </blockquote>******************************************************************************* <blockquote type="cite" class="">===== 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 = </blockquote>/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/gcc-7.3.0/bin/gcc <blockquote type="cite" class="">CXX = </blockquote>/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/gcc-7.3.0/bin/g++ <blockquote type="cite" class="">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 </blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/include' <blockquote type="cite" class="">-m64 </blockquote>-I/mnt/beegfs/intel/compilers_and_libraries_2019.4.243/linux/mkl/include <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/include' <blockquote type="cite" class="">-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 </blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/include' <blockquote type="cite" class="">-m64 </blockquote>-I/mnt/beegfs/intel/compilers_and_libraries_2019.4.243/linux/mkl/include <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/include' <blockquote type="cite" class="">-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 </blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/include' <blockquote type="cite" class="">-m64 </blockquote>-I/mnt/beegfs/intel/compilers_and_libraries_2019.4.243/linux/mkl/include <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/include' <blockquote type="cite" class="">-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 </blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/include' <blockquote type="cite" class="">-m64 </blockquote>-I/mnt/beegfs/intel/compilers_and_libraries_2019.4.243/linux/mkl/include <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/include' <blockquote type="cite" class=""></blockquote>-I'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/include' <blockquote type="cite" class="">-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 </blockquote>-L'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/lib' <blockquote type="cite" class=""></blockquote>-Wl,-rpath='/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/mpich-3.2.1/lib' <blockquote type="cite" class=""></blockquote>-L'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/lib' <blockquote type="cite" class=""></blockquote>-Wl,-rpath='/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/fftw-3.3.7/lib' <blockquote type="cite" class=""></blockquote>-L'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/lib' <blockquote type="cite" class=""></blockquote>-Wl,-rpath='/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libint-1.1.6/lib' <blockquote type="cite" class=""></blockquote>-L'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/lib' <blockquote type="cite" class=""></blockquote>-Wl,-rpath='/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxc-4.0.3/lib' <blockquote type="cite" class=""></blockquote>-L'/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/lib' <blockquote type="cite" class=""></blockquote>-Wl,-rpath='/home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/libxsmm-1.9.0/lib' <blockquote type="cite" class="">-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 -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/vrgNXE8L0F4/unsubscribe" class="">https://groups.google.com/d/topic/cp2k/vrgNXE8L0F4/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to cp...@<a href="http://googlegroups.com" class="">googlegroups.com</a>. To view this discussion on the web visit </blockquote><a href="https://groups.google.com/d/msgid/cp2k/cd7bcd1f-4250-4528-aab7-ff5dd656417d%40googlegroups.com" class="">https://groups.google.com/d/msgid/cp2k/cd7bcd1f-4250-4528-aab7-ff5dd656417d%40googlegroups.com</a> <blockquote type="cite" class="">[1]. </blockquote>Links: ------ [1] https://groups.google.com/d/msgid/cp2k/cd7bcd1f-4250-4528-aab7-ff5dd656417d%40googlegroups.com?utm_medium=email&utm_source=footer _______________________________________________ CP2K-user mailing list CP2K...@lists.cp2k.org https://lists.cp2k.org/listinfo/cp2k-user </blockquote> -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/vrgNXE8L0F4/unsubscribe" class="">https://groups.google.com/d/topic/cp2k/vrgNXE8L0F4/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/8adac8e11acb4da4dd764763acdc813f%40schuett.name" class="">https://groups.google.com/d/msgid/cp2k/8adac8e11acb4da4dd764763acdc813f%40schuett.name</a>. </div></div></blockquote></div> </div></body></html>