<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 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<div class="">fine with threads.</div><div class=""><br class=""></div><div class="">Ron</div><div class=""> <br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" 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=""><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="">---</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="">Ronald Cohen</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="">Extreme Materials Initiative<br class="">Geophysical Laboratory<br class="">Carnegie Institution<br class="">5251 Broad Branch Rd., N.W.<br class="">Washington, D.C. 20015<br class=""><a href="mailto:rco...@carnegiescience.edu" class="">rco...@carnegiescience.edu</a><br class="">office: 202-478-8937<br class="">skype: 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: <span style="text-align: -webkit-auto;" class="">@</span><span style="text-align: -webkit-auto;" class="">recohen3</span></div></div></div>
</div>
<div><br class=""><blockquote type="cite" class=""><div class="">On Aug 15, 2019, at 3:50 PM, Ronald Cohen <<a href="mailto:reco...@gmail.com" class="">reco...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">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 class="">with the local.psmp arch. The code riuns fine with <br class=""></div><div class="">export OMP_NUM_THREADS=1</div><div class="">but fails for >1 with:</div><div class=""><br class=""></div><div class="">*******************************************************************************<br class=""> * ___ *<br class=""> * / \ *<br class=""> * [ABORT] *<br class=""> * \___/ Thread number has changed *<br class=""> * | *<br class=""> * O/| *<br class=""> * /| | *<br class=""> * / \ dbcsr/dist/dbcsr_dist_methods.F:515 *<br class=""> *******************************************************************************<br class=""><br class=""><br class=""> ===== Routine Calling Stack ===== <br class=""><br class=""> 10 dbcsr_create_new<br class=""> 9 build_overlap_matrix<br class=""> 8 build_core_hamiltonian_matrix<br class=""> 7 qs_energies_init_hamiltonians<br class=""> 6 qs_energies<br class=""> 5 qs_forces<br class=""> 4 cp_eval_at<br class=""> 3 geoopt_bfgs<br class=""> 2 cp_geo_opt<br class=""> 1 CP2K<br class=""></div><div class="">It fails whether I use elpa or not.</div><div class=""><br class=""></div><div class="">My toolchain command is:</div><div class=""><br class=""></div><div class="">
<div style="-en-clipboard:true;" class="">./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 class=""></div><div style="-en-clipboard:true;" class=""><br class=""></div><div style="-en-clipboard:true;" class="">and local.psmp is:</div><div style="-en-clipboard:true;" class=""><br class=""></div><div style="-en-clipboard:true;" class="">C = /home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/gcc-7.3.0/bin/gcc<br class="">CXX = /home/rcohen/CP2K/cp2k-6.1.0/tools/toolchain/install/gcc-7.3.0/bin/g++<br class="">CPP =<br class="">AR = ar -r<br class="">FC = mpif90<br class="">LD = mpif90<br class="">#<br class="">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 class="">#<br class="">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 class="">#<br class="">FCDEBFLAGS = -ffree-form -std=f2003 -fimplicit-none <br class="">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 class="">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;" class="">FCDEBFLAGS = -ffree-form -std=f2003 -fimplicit-none <br class="">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 class="">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 class="">#<br class="">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 class="">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 class=""></div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">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 class=""><br class=""></div><div class="">Thanks for help!</div><div class=""><br class=""></div><div class="">Sincerely,</div><div class=""><br class=""></div><div class="">Ron</div><div class=""><br class=""></div></div><div class=""><br class="webkit-block-placeholder"></div>
-- <br class="">
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br class="">
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>.<br class="">
To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class="">
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/cd7bcd1f-4250-4528-aab7-ff5dd656417d%40googlegroups.com?utm_medium=email&utm_source=footer" class="">https://groups.google.com/d/msgid/cp2k/cd7bcd1f-4250-4528-aab7-ff5dd656417d%40googlegroups.com</a>.<br class="">
</div></blockquote></div><br class=""></div></body></html>