<div>Hi, <br /></div><div>The error described above:</div><div> <b>>> 833 /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a: error adding symbols: File format not recognized</b></div><div>is caused by a broken build of the libxsmm library for small matrix multiplications. The build for libxsmm by spack breaks, because it is not using the right binutils.<br /></div><div>See also:</div><div><a href="https://github.com/libxsmm/libxsmm/issues/652">https://github.com/libxsmm/libxsmm/issues/652</a></div><div><a href="https://github.com/spack/spack/issues/28404">https://github.com/spack/spack/issues/28404</a><br /></div><div><br /></div><div>There are two workarounds to this:</div><div>1. install cp2k without libxsmm (using blas instead)</div><div><span style="font-family: Courier New;"><b>spack install cp2k smm=blas </b></span><span style="font-family: Arial;">(add any other specification details and options)<b><br /></b></span></div><div>Note, that this will likely cost you significant performance (depending on what you do with cp2k).</div><div><br /></div><div>2. Build with a functional libxsmm</div><div>First, uninstall the broken libxsmm library built by spack</div><div>spack uninstall libxsmm</div><div>Now built binutils as specified in the link above (<a href="https://github.com/libxsmm/libxsmm/issues/652">https://github.com/libxsmm/libxsmm/issues/652</a>)</div><div>spack install binutils+ld+gas</div><div>Now make sure that these bintutils are used by your system in your next attempt to build libxsmm and cp2k. </div><div>A simple solution is to add the corresponding bin directory to the start of your PATH environment variable to make sure they are used. (this can be achieved in many other ways, too).</div><div>In my case:<br /></div><div><span style="font-family: Courier New;"><b>export PATH=/home/mheyden1/src/spack/opt/spack/linux-ubuntu18.04-zen/gcc-13.1.0/binutils-2.41-lm4zu5gvi5uj2kodjfrvwtmzadyaczq3/bin:$PATH</b></span></div><div>Now built a functional libxsmm library:</div><div><span style="font-family: Arial;">spack install libxsmm blas=0</span></div><div>Note: blas=0 was required in my case to avoid errors down the line.</div><div>Now install cp2k:</div><div><div><span style="font-family: Courier New;"><b>spack install cp2k </b></span><span style="font-family: Arial;">(add any other specification details and options)<b><br /></b></span></div></div><div><br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 20 October 2023 at 12:22:05 UTC-7 Mario A Bianchet 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 <br></div><div>Have the same problem in gcc@12.3. Any solution to it?</div><div>Thanks<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 25, 2023 at 2:30:08 AM UTC-4 Akash Mishra 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 dir="auto">Can you upgrade the compiler like g...@13.1.0 and check.</div><div dir="auto"><br></div><div dir="auto"><br></div><div><br><div class="gmail_quote"></div></div><div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 22 Sep 2023 at 7:57 AM, Jin-Soo Kim <<a rel="nofollow">naju...@gmail.com</a>> wrote:<br></div></div></div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Thank you for helping me, Mishra.<div>However, I still got problems.</div><div>I modified the script according to my architecture, as below:<br>"spack -d install cp2k@2023.1+elpa %g...@8.3.1 target=icelake ^elpa+openmp ^ope...@4.1.4 fabrics=auto"<br>Then I got very, very long error message below and I dont' know what is the reason.</div><div>-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div><div>==> [2023-09-22-11:22:05.969419] <b>Error</b>: ProcessError: Command exited with status 2:<br> 'make' '-j16' 'ARCH=linux-centos8-icelake-gcc' 'VERSION=psmp'<br><br>7<b> errors</b> found in build log:<br> 285 /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpicc -c -O2 -funroll-loops -ftree-vectorize -std=c99 -fopenmp -D__FFTW3 -<br> I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D__LIB<br> XSMM /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/pw/fpga/fft_fpga.c<br> 286 /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpicc -c -O2 -funroll-loops -ftree-vectorize -std=c99 -fopenmp -D__FFTW3 -<br> I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D__LIB<br> XSMM /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/pw/fpga/opencl_utils.c<br> 287 /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpicc -c -O2 -funroll-loops -ftree-vectorize -std=c99 -fopenmp -D__FFTW3 -<br> I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D__LIB<br> XSMM /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/grid/grid_unittest.c<br> 288 /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/tools/build_utils/fypp -n /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jl<br> r5tzdtflpir7b4/spack-src/src/motion/dumpdcd.F dumpdcd.F90<br> 289 /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/tools/build_utils/fypp -n /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jl<br> r5tzdtflpir7b4/spack-src/src/xc/xc_input_constants.F xc_input_constants.F90<br> 290 echo git:b888bd8 > "/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/obj/git-ref.tmp"<br> <b> >> 291 cmp: /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/obj/git-ref: No such file or directory</b><br> 292 /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/tools/build_utils/fypp -n /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jl<br> r5tzdtflpir7b4/spack-src/src/shg_int/constants_operator.F constants_operator.F90<br> 293 /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/tools/build_utils/fypp -n /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jl<br> r5tzdtflpir7b4/spack-src/src/pilaenv_hack.F pilaenv_hack.F90<br> 294 /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpicc -c -O2 -funroll-loops -ftree-vectorize -std=c99 -fopenmp -D__FFTW3 -<br> I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D__LIB<br> XSMM /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/sockets.c<br> 295 /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpic++ -c -O2 -funroll-loops -ftree-vectorize -fopenmp -std=c++14 -D__FFTW<br> 3 -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D__<br> LIBXSMM /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/torch_c_api.cpp<br> 296 /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/tools/build_utils/fypp -n /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jl<br> r5tzdtflpir7b4/spack-src/src/motion/xyz2dcd.F xyz2dcd.F90<br> 297 /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpif90 -c -O2 -funroll-loops -ftree-vectorize -ffree-form -ffree-line-leng<br> th-none -ggdb -fopenmp -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libint-2.6.0-shapdij3gtg76l247st25r52d6bc5z3a/include -I/home/jinsookim/spack/opt/spack/linux-centos<br> 8-icelake/gcc-8.3.1/libint-2.6.0-shapdij3gtg76l247st25r52d6bc5z3a/include/libint2 -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/boost-1.83.0-54x73sz6kfsr3v5nbj6toxhd7kpn<br> 2ca2/include -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxc-6.2.2-s6ohccoi6hfgttsr2gz33cvvnginqb26/include -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/g<br> cc-8.3.1/elpa-2023.05.001-5y43sykgnczw5witjkbugfvssy2zspyl/include/elpa_openmp-2023.05.001/modules -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/elpa-2023.05.001-5y43syk<br> gnczw5witjkbugfvssy2zspyl/include/elpa_openmp-2023.05.001/elpa -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/include -D__FF<br> TW3 -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D<br> __LIBXSMM -D__COMPILE_ARCH="\"linux-centos8-icelake-gcc\"" -D__COMPILE_DATE="\"Fri Sep 22 11:21:07 KST 2023\"" -D__COMPILE_HOST="\"master\"" -D__COMPILE_REVISION="\"git:b888bd8\"" -D__DATA_<br> DIR="\"/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/share/data\"" -D__SHORT_FILE__="\"motion/dumpdcd.F\"" -I'/tmp/jinsookim/s<br> pack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/motion/' -I'/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/o<br> bj/linux-centos8-icelake-gcc/psmp/exts/dbcsr' dumpdcd.F90<br><br> ...<br><br> 827 /usr/bin/ld: /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmmf.a(libxsmm-mod.o): unable to initialize decompress sta<br> tus for section .debug_info<br> 828 /usr/bin/ld: /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmmf.a(libxsmm-mod.o): unable to initialize decompress sta<br> tus for section .debug_info<br> 829 /usr/bin/ld: /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a(libxsmm_main.o): unable to initialize decompress sta<br> tus for section .debug_info<br> 830 /usr/bin/ld: /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a(libxsmm_main.o): unable to initialize decompress sta<br> tus for section .debug_info<br> 831 /usr/bin/ld: /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a(libxsmm_main.o): unable to initialize decompress sta<br> tus for section .debug_info<br> 832 /usr/bin/ld: /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a(libxsmm_main.o): unable to initialize decompress sta<br> tus for section .debug_info<br> <b>>> 833 /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a: error adding symbols: File format not recognized<br> >> 834 collect2: error: ld returned 1 exit status<br> >> 835 make[3]: *** [/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/obj/linux-centos8-icelake-gcc/psmp/all.dep:156: /tmp/jinsookim/spack-stage/spack-<br> stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/exe/linux-centos8-icelake-gcc/graph.psmp] Error 1</b><br> 836 make[3]: *** Waiting for unfinished jobs....<br> 837 /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpif90 -c -O2 -funroll-loops -ftree-vectorize -ffree-form -ffree-line-leng<br> th-none -ggdb -fopenmp -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libint-2.6.0-shapdij3gtg76l247st25r52d6bc5z3a/include -I/home/jinsookim/spack/opt/spack/linux-centos<br> 8-icelake/gcc-8.3.1/libint-2.6.0-shapdij3gtg76l247st25r52d6bc5z3a/include/libint2 -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/boost-1.83.0-54x73sz6kfsr3v5nbj6toxhd7kpn<br> 2ca2/include -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxc-6.2.2-s6ohccoi6hfgttsr2gz33cvvnginqb26/include -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/g<br> cc-8.3.1/elpa-2023.05.001-5y43sykgnczw5witjkbugfvssy2zspyl/include/elpa_openmp-2023.05.001/modules -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/elpa-2023.05.001-5y43syk<br> gnczw5witjkbugfvssy2zspyl/include/elpa_openmp-2023.05.001/elpa -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/include -D__FF<br> TW3 -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D<br> __LIBXSMM -D__COMPILE_ARCH="\"linux-centos8-icelake-gcc\"" -D__COMPILE_DATE="\"Fri Sep 22 11:21:18 KST 2023\"" -D__COMPILE_HOST="\"master\"" -D__COMPILE_REVISION="\"git:b888bd8\"" -D__DATA_<br> DIR="\"/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/share/data\"" -D__SHORT_FILE__="\"eri_mme/eri_mme_lattice_summation.F\""<br> -I'/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/eri_mme/' -I'/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdt<br> flpir7b4/spack-src/obj/linux-centos8-icelake-gcc/psmp/exts/dbcsr' eri_mme_lattice_summation.F90<br> <b>>> 838 make[2]: *** [/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/Makefile:146: all] Error 2<br> >> 839 make[1]: *** [/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/Makefile:128: psmp] Error 2<br> >> 840 make: *** [Makefile:123: all] Error 2</b><br><br>See build log for details:<br> /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-build-out.txt<br><br>Traceback (most recent call last):<br> File "/home/jinsookim/spack/lib/spack/spack/build_environment.py", line 1017, in _setup_pkg_and_run<br> return_value = function(pkg, kwargs)<br> File "/home/jinsookim/spack/lib/spack/spack/installer.py", line 2512, in build_process<br> return installer.run()<br> File "/home/jinsookim/spack/lib/spack/spack/installer.py", line 2376, in run<br> self._real_install()<br> File "/home/jinsookim/spack/lib/spack/spack/installer.py", line 2472, in _real_install<br> phase_fn.execute()<br> File "/home/jinsookim/spack/lib/spack/spack/builder.py", line 433, in execute<br> self.phase_fn(pkg, pkg.spec, pkg.prefix)<br> File "/home/jinsookim/spack/lib/spack/spack/builder.py", line 309, in _adapter<br> return phase_fn(spec, prefix)<br> File "/home/jinsookim/spack/var/spack/repos/builtin/packages/cp2k/package.py", line 835, in build<br> File "/home/jinsookim/spack/lib/spack/spack/builder.py", line 152, in __forward<br> return self.__getattr__(fn_name)(*args, **kwargs)<br> File "/home/jinsookim/spack/lib/spack/spack/builder.py", line 72, in __call__<br> return self.phase_fn(self.builder.pkg, spec, prefix)<br> File "/home/jinsookim/spack/lib/spack/spack/build_systems/makefile.py", line 102, in build<br> inspect.getmodule(self.pkg).make(*self.build_targets)<br> File "/home/jinsookim/spack/lib/spack/spack/build_environment.py", line 178, in __call__<br> return super().__call__(*args, **kwargs)<br> File "/home/jinsookim/spack/lib/spack/spack/util/executable.py", line 231, in __call__<br> raise ProcessError("Command exited with status %d:" % proc.returncode, long_msg)<br>spack.util.executable.ProcessError: Command exited with status 2:<br> 'make' '-j16' 'ARCH=linux-centos8-icelake-gcc' 'VERSION=psmp'<br>==> [2023-09-22-11:22:06.898531] Flagging cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4 as failed: ProcessError: Command exited with status 2:<br> 'make' '-j16' 'ARCH=linux-centos8-icelake-gcc' 'VERSION=psmp'<br>==> [2023-09-22-11:22:06.909504] ChildError: ProcessError: Command exited with status 2:<br> 'make' '-j16' 'ARCH=linux-centos8-icelake-gcc' 'VERSION=psmp'<br></div><div>----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, September 21, 2023 at 4:22:01 PM UTC+9 Akash Mishra wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div dir="ltr"><div dir="auto">Hi I am sharing install script for g...@13.1.0</div><div dir="auto">“spack -d install cp2k@2023.1+elpa %g...@13.1.0 target=zen4 ^amdfftw@4.1 ^amdscalapack@4.1 ^amdblis@4.1 ^amdlibflame@4.1 ^elpa+openmp ^ope...@4.1.4 fabrics=auto"</div><div dir="auto"><br></div><div>And if you want default dependencies just use below</div><div>"spack -d install cp2k@2023.1+elpa %g...@13.1.0 target=zen4 ^elpa+openmp ^ope...@4.1.4 fabrics=auto"</div><div><br></div><div>Please note the above script is for running on AMD genoa architecture , you can modify accordingly.</div><div>you can also check what all components getting installed using below command </div><div>"spack spec cp2k@2023.1+elpa %g...@13.1.0 target=zen4 ^amdfftw@4.1 ^amdscalapack@4.1 ^amdblis@4.1 ^amdlibflame@4.1 ^elpa+openmp ^ope...@4.1.4 fabrics=auto"</div><div><br></div><div>Regards</div><div>Akash Mishra</div></div><div><br><div class="gmail_quote"></div></div><div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 21 Sep 2023 at 12:43 PM, Jin-Soo Kim <<a rel="nofollow">naju...@gmail.com</a>> wrote:<br></div></div></div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Thank you for anwering my question, Mishra.<div>But how can I use spack to install cp2k along with its dependencies? <br>First, I installed spack by typing</div><div><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)"><br></span></div><div><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)">git </span><span style="border:0px solid rgb(217,217,227);box-sizing:border-box;font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(233,149,12)">clone</span><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)"> <a href="https://github.com/spack/spack.git" style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/spack/spack.git&source=gmail&ust=1699721379470000&usg=AOvVaw0zG5SRMNfxic6QsVKCZisC">https://github.com/spack/spack.git</a></span></div><div><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)">. spack/share/spack/setup-env.sh</span> </div><div>and then I setup compilers by typing<span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)"><br></span></div><div><br></div><div>spack compiler find<br></div><div><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)">spack compilers</span><br></div><div><br></div><div>Then I got below message:</div><div>-----------------------------------------------------------------------------------------------------------</div><div>==> Available compilers<br>-- dpcpp centos8-x86_64 -----------------------------------------<br>dp...@2023.2.0<br><br>-- gcc centos8-x86_64 -------------------------------------------<br>g...@8.3.1<br><br>-- intel centos8-x86_64 -----------------------------------------<br><a rel="nofollow">in...@19.0.4.243</a><br><br>-- oneapi centos8-x86_64 ----------------------------------------<br>one...@2023.2.0<br></div></blockquote></div></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div>------------------------------------------------------------------------------------------------------------------</div><div><br></div><div>I don't know what to do next. How can I use spack to install cp2k along with its dependencies?</div><div><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)"><br></span></div><div><font face="Söhne Mono, Monaco, Andale Mono, Ubuntu Mono, monospace" style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;color:rgb(255,255,255)"><span style="white-space:pre-wrap;font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace">edf</span></font></div><div><font face="Söhne Mono, Monaco, Andale Mono, Ubuntu Mono, monospace" style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;color:rgb(255,255,255)"><span style="white-space:pre-wrap;font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace"><br></span></font></div><div><font face="Söhne Mono, Monaco, Andale Mono, Ubuntu Mono, monospace" style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;color:rgb(255,255,255)"><span style="white-space:pre-wrap;font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace">T<br></span></font><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, September 21, 2023 at 2:57:09 PM UTC+9 Akash Mishra wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div dir="auto">You can use spack to install cp2k along with its dependencies.</div><div><br><div class="gmail_quote"></div></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 21 Sep 2023 at 11:25 AM, Jin-Soo Kim <<a rel="nofollow">naju...@gmail.com</a>> wrote:<br></div></div></div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Dear users and developers,<div>I am trying to install CP2K version 2023.2 but continuosly failed.</div><div>According to the installation instruction (<a href="https://github.com/cp2k/cp2k/blob/master/INSTALL.md" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/cp2k/cp2k/blob/master/INSTALL.md&source=gmail&ust=1699721379470000&usg=AOvVaw1pbn0vtt7LqJ9urIH9X74g">https://github.com/cp2k/cp2k/blob/master/INSTALL.md</a>), </div><div>I acquired the code, and ran toolchain script. (I couldn't install Docker container on my Linux CentOS 8 system)</div><div><br></div><div>I typed below commands:</div><div>cd cp2k-2023.2/tools/toolchain<br>./install_cp2k_toolchain.sh<br></div><div><br></div><div>Then I got below message:</div><div>----------------------------------------------------------</div><div>Done!<br>Now copy:<br> cp /home/jinsookim/cp2k-2023.2/tools/toolchain/install/arch/* to 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/jinsookim/cp2k-2023.2/tools/toolchain/install/setup<br>To build CP2K you should change directory:<br> cd cp2k/<br> make -j 64 ARCH=local VERSION="ssmp sdbg psmp pdbg"<br><br>arch files for GPU enabled CUDA versions are named "local_cuda.*"<br>arch files for GPU enabled HIP versions are named "local_hip.*"<br>arch files for OpenCL (GPU) versions are named "local_opencl.*"<br>arch files for coverage versions are named "local_coverage.*"<br><br>Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.<br>It is possible to use the provided CP2K arch files as guidance.<br></div><div>-------------------------------------------------------------------------------------------------------------------</div><div><br></div><div>Then I followed the instructions. </div><div>However, when I type the command<br><br></div><div>make -j 64 ARCH=local VERSION="ssmp sdbg psmp pdbg"<br><br></div><div>it seems everything goes well at first, but soon I got error message below:</div><div>----------------------------------------------------------------------------------------------------------------------------------</div><div>/home/jinsookim/cp2k/src/csvr_system_types.F(42): error #6959: The array constructor must be a constant. [RNG_STREAM_TYPE]<br> TYPE(rng_stream_type) :: gaussian_rng_stream = rng_stream_type()<br>-----------------------------------------------------------------------^<br>/home/jinsookim/cp2k/tools/build_utils/fypp -n /home/jinsookim/cp2k/src/pao_ml_gaussprocess.F pao_ml_gaussprocess.F90<br>compilation aborted for csvr_system_types.F90 (code 1)<br>make[3]: *** [/home/jinsookim/cp2k/Makefile:515: csvr_system_types.o] Error 1<br>make[3]: *** Waiting for unfinished jobs....<br>/opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2023.2.0/include -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa' -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include' -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla' -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include -D__LIBXSMM -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3 -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST 2023\"" -D__COMPILE_HOST="\"master\"" -D__COMPILE_REVISION="\"git:6a2264c\"" -D__DATA_DIR="\"/home/jinsookim/cp2k/data\"" -D__SHORT_FILE__="\"pao_ml_neuralnet.F\"" -I'/home/jinsookim/cp2k/src/' -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_ml_neuralnet.F90<br>/opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2023.2.0/include -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa' -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include' -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla' -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include -D__LIBXSMM -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3 -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST 2023\"" -D__COMPILE_HOST="\"master\"" -D__COMPILE_REVISION="\"git:6a2264c\"" -D__DATA_DIR="\"/home/jinsookim/cp2k/data\"" -D__SHORT_FILE__="\"pao_ml_gaussprocess.F\"" -I'/home/jinsookim/cp2k/src/' -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_ml_gaussprocess.F90<br>/opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2023.2.0/include -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa' -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include' -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla' -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include -D__LIBXSMM -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3 -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST 2023\"" -D__COMPILE_HOST="\"master\"" -D__COMPILE_REVISION="\"git:6a2264c\"" -D__DATA_DIR="\"/home/jinsookim/cp2k/data\"" -D__SHORT_FILE__="\"pao_input.F\"" -I'/home/jinsookim/cp2k/src/' -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_input.F90<br>make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2<br>make[1]: *** [/home/jinsookim/cp2k/Makefile:128: sdbg] Error 2<br>make[1]: *** Waiting for unfinished jobs....<br>make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2<br>make[1]: *** [/home/jinsookim/cp2k/Makefile:128: pdbg] Error 2<br>make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2<br>make[1]: *** [/home/jinsookim/cp2k/Makefile:128: ssmp] Error 2<br>make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2<br>make[1]: *** [/home/jinsookim/cp2k/Makefile:128: psmp] Error 2<br>make: *** [Makefile:123: all] Error 2<br></div><div>---------------------------------------------------------------------------------------------------------------------------------------</div><div><br></div><div>I don't know what to do next. Please help me~~~</div> <p></p></blockquote></div></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"></blockquote></div></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" 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