[CP2K-user] [CP2K:14099] Compiler Errors - make (archs from installer) terminates

[Sean Bradley]

Hi Tiziano, 

That was a great suggestion. Thank you very much!

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. 

Thanks again & kind regards, 
Sean

On Friday, October 23, 2020 at 1:37:23 PM UTC-7 Sean Bradley wrote:

> Hi Tiziano, 
>
> Thanks for the suggestion. I will try the single thread compile and see if 
> I can get more information. 
>
> Thanks again, 
> Sean
>
> On Friday, October 23, 2020 at 12:36:24 AM UTC-7 tiz... at chem.uzh.ch 
> wrote:
>
>> Hi Sean, 
>>
>> please check the `make` command further up, you will find the cause of 
>> the error there. Another possibility is to rerun make without `-j 128` 
>> (to have a single build thread), then it will terminate directly at the 
>> error. 
>>
>> When you say "AMD optimized libraries" do you mean the ones from the 
>> AOCL? 
>>
>> Best regards, 
>> Tiziano 
>>
>> On 10/22/20 10:17 PM, Sean Bradley wrote: 
>> > I am attempting to install CP2K for the first time on an AMD EPYC 
>> > system. After installing the AMD optimized libraries and other 
>> > prerequisites, I run the CP2K installer script, leaving out components 
>> > that have problems, and it generated the arch files. When I try to run 
>> > the make command, it terminates with a set of errors and no description 
>> > of what the problem is. I searched around in the cp2k folders and could 
>> > not find any logs with more details. The last make.log file updated 
>> does 
>> > not appear to have a problem. Below is some of the process/output. 
>> > 
>> > Where can more information be found about the cause of the problem or 
>> > how to resolve? 
>> > 
>> > 
>> > Toolchain Installer Command: 
>> > 
>> > ./install_cp2k_toolchain.sh --with-fftw=system --with-scalapack=system 
>> > --with-cmake=system --with-acml=no --with-mpich=no --with-mkl=no 
>> > --with-openblas=no --with-spfft=no --with-sirius=no --with-elpa=no 
>> > --with-libvdwxc=no 
>> > 
>> > 
>> > Toolchain Installer Output (replaced arch folder contents with files 
>> > below): 
>> > 
>> > ==================== generating arch files ==================== 
>> > arch files can be found in the 
>> > /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch subdirectory 
>> > Wrote 
>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.sopt 
>> > Wrote 
>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.sdbg 
>> > Wrote 
>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.ssmp 
>> > Wrote 
>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.popt 
>> > Wrote 
>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.pdbg 
>> > Wrote 
>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.psmp 
>> > Wrote 
>> > 
>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local_warn.psmp 
>> > Wrote 
>> > 
>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local_coverage.sdbg 
>>
>> > Wrote 
>> > 
>> /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local_coverage.pdbg 
>>
>> > ========================== usage ========================= 
>> > Done! 
>> > Now copy: 
>> >   cp /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/* to 
>> > the cp2k/arch/ directory 
>> > To use the installed tools and libraries and cp2k version 
>> > compiled with it you will first need to execute at the prompt: 
>> >   source /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/setup 
>> > To build CP2K you should change directory: 
>> >   cd cp2k/ 
>> >   make -j 128 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp" 
>> > 
>> > 
>> > make Command: 
>> > 
>> > make -j 128 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp" 
>> > 
>> > 
>> > make (final & error) Output: 
>> > 
>> > gfortran -c -march=native -fno-omit-frame-pointer -g  -O1 
>> > 
>> -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
>>
>> > 
>> -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/libxc-4.3.4/include' 
>>
>> > 
>> -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/libxsmm-1.14/include' 
>>
>> > 
>> -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 
>>
>> > 
>> -I/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/hdf5-1.10.4/include 
>> > -ffree-form -std=f2008 -fimplicit-none -fsanitize=leak -fcheck=all 
>> > -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan 
>> > -finit-integer=-42 -Werror=realloc-lhs -finline-matmul-limit=0 
>> > -Werror=aliasing -Werror=ampersand -Werror=c-binding-type 
>> > -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation 
>> > -Werror=tabs -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 
>> > -D__LIBXSMM   -D__FFTW3  -D__LIBINT -D__LIBXC   -D__SPGLIB 
>> > -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG  -D__COMPILE_ARCH="\"local\"" 
>> > -D__COMPILE_DATE="\"Thu Oct 22 10:33:02 PDT 2020\"" 
>> > -D__COMPILE_HOST="\"amdtest\"" -D__COMPILE_REVISION="\"git:e635599\"" 
>> > -D__DATA_DIR="\"/home/cp2kuser/Downloads/cp2k/data\"" 
>> > -D__SHORT_FILE__="\"eri_mme/eri_mme_lattice_summation.F\"" 
>> > -I'/home/cp2kuser/Downloads/cp2k/src/eri_mme/' 
>> > -I'/home/cp2kuser/Downloads/cp2k/obj/local/sdbg/exts/dbcsr' 
>> > eri_mme_lattice_summation.F90 
>> > make[2]: *** [all] Error 2 
>> > make[1]: *** [pdbg] Error 2 
>> > make[1]: *** Waiting for unfinished jobs.... 
>> > make[2]: *** [all] Error 2 
>> > make[1]: *** [sdbg] Error 2 
>> > make[2]: *** [all] Error 2 
>> > make[1]: *** [sopt] Error 2 
>> > make[2]: *** [all] Error 2 
>> > make[1]: *** [popt] Error 2 
>> > make[2]: *** [all] Error 2 
>> > make[1]: *** [ssmp] Error 2 
>> > make[2]: *** [all] Error 2 
>> > make[1]: *** [psmp] Error 2 
>> > make: *** [all] Error 2 
>> > 
>> > 
>> > Last updated make.log file: 
>> > 
>> > $ tail ./tools/toolchain/build/hdf5-1.10.4/make.log 
>> >   CCLD     h5watch 
>> > make[3]: Leaving directory 
>> > 
>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools/h5watch' 
>>
>> > make[3]: Entering directory 
>> > 
>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools' 
>> > make[3]: Nothing to be done for `all-am'. 
>> > make[3]: Leaving directory 
>> > 
>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools' 
>> > make[2]: Leaving directory 
>> > 
>> `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools' 
>> > make[2]: Entering directory 
>> > `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl' 
>> > make[2]: Nothing to be done for `all-am'. 
>> > make[2]: Leaving directory 
>> > `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl' 
>> > make[1]: Leaving directory 
>> > `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl' 
>> > 
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>> > <
>> https://groups.google.com/d/msgid/cp2k/0a5f0a04-2f2b-4f90-8133-9516b407c957n%40googlegroups.com?utm_medium=email&utm_source=footer>. 
>>
>>
>> -- 
>> Tiziano Müller 
>> University of Zurich 
>> Department of Chemistry 
>> Winterthurerstrasse 190 
>> CH-8057 Zürich 
>>
>> Tel: +41 44 63 54234 
>> www.chem.uzh.ch 
>> tiz... at chem.uzh.ch 
>>
>
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