<div>Hi Tiziano, <br></div><div><br></div><div>That was a great suggestion. Thank you very much!<br></div><div><br></div><div>The output showed problems related to "undefined reference to `dgemm_'" which implied a blas/lapack problem. I was not real surprised by this since I was not sure my AOCL installation was correct. There are some things I need to work out there. Going back to open source lapack and scalapack allowed me to compile CP2K far enough to produce the some binaries. I appear to be over that hurdle. <br></div><div><br></div><div>Thanks again & kind regards, <br></div><div>Sean<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, October 23, 2020 at 1:37:23 PM UTC-7 Sean Bradley wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Hi Tiziano, <br></div><div><br></div><div>Thanks for the suggestion. I will try the single thread compile and see if I can get more information. <br></div><div><br></div><div>Thanks again, <br></div><div>Sean<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, October 23, 2020 at 12:36:24 AM UTC-7 <a href data-email-masked rel="nofollow">tiz...@chem.uzh.ch</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Sean, <br> <br>please check the `make` command further up, you will find the cause of <br>the error there. Another possibility is to rerun make without `-j 128` <br>(to have a single build thread), then it will terminate directly at the <br>error. <br> <br>When you say "AMD optimized libraries" do you mean the ones from the AOCL? <br> <br>Best regards, <br>Tiziano <br> <br>On 10/22/20 10:17 PM, Sean Bradley wrote: <br>> I am attempting to install CP2K for the first time on an AMD EPYC <br>> system. After installing the AMD optimized libraries and other <br>> prerequisites, I run the CP2K installer script, leaving out components <br>> that have problems, and it generated the arch files. When I try to run <br>> the make command, it terminates with a set of errors and no description <br>> of what the problem is. I searched around in the cp2k folders and could <br>> not find any logs with more details. The last make.log file updated does <br>> not appear to have a problem. Below is some of the process/output. <br>> <br>> Where can more information be found about the cause of the problem or <br>> how to resolve? <br>> <br>> <br>> Toolchain Installer Command: <br>> <br>> ./install_cp2k_toolchain.sh --with-fftw=system --with-scalapack=system <br>> --with-cmake=system --with-acml=no --with-mpich=no --with-mkl=no <br>> --with-openblas=no --with-spfft=no --with-sirius=no --with-elpa=no <br>> --with-libvdwxc=no <br>> <br>> <br>> Toolchain Installer Output (replaced arch folder contents with files <br>> below): <br>> <br>> ==================== generating arch files ==================== <br>> arch files can be found in the <br>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch subdirectory <br>> Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.sopt <br>> Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.sdbg <br>> Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.ssmp <br>> Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.popt <br>> Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.pdbg <br>> Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.psmp <br>> Wrote <br>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local_warn.psmp <br>> Wrote <br>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local_coverage.sdbg <br>> Wrote <br>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local_coverage.pdbg <br>> ========================== usage ========================= <br>> Done! <br>> Now copy: <br>> cp /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/* to <br>> the cp2k/arch/ directory <br>> To use the installed tools and libraries and cp2k version <br>> compiled with it you will first need to execute at the prompt: <br>> source /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/setup <br>> To build CP2K you should change directory: <br>> cd cp2k/ <br>> make -j 128 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp" <br>> <br>> <br>> make Command: <br>> <br>> make -j 128 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp" <br>> <br>> <br>> make (final & error) Output: <br>> <br>> gfortran -c -march=native -fno-omit-frame-pointer -g -O1 <br>> -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' <br>> -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/libxc-4.3.4/include' <br>> -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/libxsmm-1.14/include' <br>> -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/gsl-2.5/include' -I/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/spglib-1.12.2/include <br>> -I/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/hdf5-1.10.4/include <br>> -ffree-form -std=f2008 -fimplicit-none -fsanitize=leak -fcheck=all <br>> -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan <br>> -finit-integer=-42 -Werror=realloc-lhs -finline-matmul-limit=0 <br>> -Werror=aliasing -Werror=ampersand -Werror=c-binding-type <br>> -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation <br>> -Werror=tabs -Werror=target-lifetime -Werror=underflow <br>> -Werror=unused-but-set-variable -Werror=unused-variable <br>> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip <br>> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only <br>> -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB <br>> -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG -D__COMPILE_ARCH="\"local\"" <br>> -D__COMPILE_DATE="\"Thu Oct 22 10:33:02 PDT 2020\"" <br>> -D__COMPILE_HOST="\"amdtest\"" -D__COMPILE_REVISION="\"git:e635599\"" <br>> -D__DATA_DIR="\"/home/cp2kuser/Downloads/cp2k/data\"" <br>> -D__SHORT_FILE__="\"eri_mme/eri_mme_lattice_summation.F\"" <br>> -I'/home/cp2kuser/Downloads/cp2k/src/eri_mme/' <br>> -I'/home/cp2kuser/Downloads/cp2k/obj/local/sdbg/exts/dbcsr' <br>> eri_mme_lattice_summation.F90 <br>> make[2]: *** [all] Error 2 <br>> make[1]: *** [pdbg] Error 2 <br>> make[1]: *** Waiting for unfinished jobs.... <br>> make[2]: *** [all] Error 2 <br>> make[1]: *** [sdbg] Error 2 <br>> make[2]: *** [all] Error 2 <br>> make[1]: *** [sopt] Error 2 <br>> make[2]: *** [all] Error 2 <br>> make[1]: *** [popt] Error 2 <br>> make[2]: *** [all] Error 2 <br>> make[1]: *** [ssmp] Error 2 <br>> make[2]: *** [all] Error 2 <br>> make[1]: *** [psmp] Error 2 <br>> make: *** [all] Error 2 <br>> <br>> <br>> Last updated make.log file: <br>> <br>> $ tail ./tools/toolchain/build/hdf5-1.10.4/make.log <br>> CCLD h5watch <br>> make[3]: Leaving directory <br>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools/h5watch' <br>> make[3]: Entering directory <br>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools' <br>> make[3]: Nothing to be done for `all-am'. <br>> make[3]: Leaving directory <br>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools' <br>> make[2]: Leaving directory <br>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools' <br>> make[2]: Entering directory <br>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl' <br>> make[2]: Nothing to be done for `all-am'. <br>> make[2]: Leaving directory <br>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl' <br>> make[1]: Leaving directory <br>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl' <br>> <br>> -- <br>> You received this message because you are subscribed to the Google <br>> Groups "cp2k" group. <br>> To unsubscribe from this group and stop receiving emails from it, send <br>> an email to <a rel="nofollow">cp...@googlegroups.com</a> <br>> <mailto:<a rel="nofollow">cp...@googlegroups.com</a>>. <br>> To view this discussion on the web visit <br>> <a href="https://groups.google.com/d/msgid/cp2k/0a5f0a04-2f2b-4f90-8133-9516b407c957n%40googlegroups.com" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/0a5f0a04-2f2b-4f90-8133-9516b407c957n%2540googlegroups.com&source=gmail&ust=1603579030256000&usg=AFQjCNEX0H_r8t_gi8uLe-9B41N0PPKrMQ">https://groups.google.com/d/msgid/cp2k/0a5f0a04-2f2b-4f90-8133-9516b407c957n%40googlegroups.com</a> <br>> <<a href="https://groups.google.com/d/msgid/cp2k/0a5f0a04-2f2b-4f90-8133-9516b407c957n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/0a5f0a04-2f2b-4f90-8133-9516b407c957n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1603579030256000&usg=AFQjCNHBz5Rogw83GF1jpsC6x0IXCZZ0qQ">https://groups.google.com/d/msgid/cp2k/0a5f0a04-2f2b-4f90-8133-9516b407c957n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. <br> <br>-- <br>Tiziano Müller <br>University of Zurich <br>Department of Chemistry <br>Winterthurerstrasse 190 <br>CH-8057 Zürich <br> <br>Tel: +41 44 63 54234 <br><a href="http://www.chem.uzh.ch" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://www.chem.uzh.ch&source=gmail&ust=1603579030256000&usg=AFQjCNEledlralPqW7K7wyFP33Q0ZsLzHw">www.chem.uzh.ch</a> <br><a rel="nofollow">tiz...@chem.uzh.ch</a> <br></blockquote></div></blockquote></div>