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 %gcc@8.3.1 target=icelake ^elpa+openmp ^openmpi@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: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><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 href data-email-masked 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:1px solid rgb(204,204,204);padding-left:1ex">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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/spack/spack.git&source=gmail&ust=1695430026151000&usg=AOvVaw39CACmeSVphbWCAP7p70B9">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 href data-email-masked rel="nofollow">in...@19.0.4.243</a><br><br>-- oneapi centos8-x86_64 ----------------------------------------<br>one...@2023.2.0<br></div><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:1px solid rgb(204,204,204);padding-left:1ex"><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:1px solid rgb(204,204,204);padding-left:1ex"><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:1px solid rgb(204,204,204);padding-left:1ex">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&q=https://github.com/cp2k/cp2k/blob/master/INSTALL.md&source=gmail&ust=1695430026152000&usg=AOvVaw2KIKNrQ3dJA00_4ZDuqGCb">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:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br></blockquote></div></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/39fc5441-c13c-45c6-9b36-f07e3f435ac8n%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/39fc5441-c13c-45c6-9b36-f07e3f435ac8n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1695430026152000&usg=AOvVaw1T1MYhu9L7SMD3HfeK1_Zy">https://groups.google.com/d/msgid/cp2k/39fc5441-c13c-45c6-9b36-f07e3f435ac8n%40googlegroups.com</a>.<br> </blockquote></div></div> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br></blockquote></div></div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3abebf4b-a429-4fb9-8339-8a2c36f589a9n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/3abebf4b-a429-4fb9-8339-8a2c36f589a9n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1695430026152000&usg=AOvVaw1hzQ39IGiVNBW5o5CmqGbO">https://groups.google.com/d/msgid/cp2k/3abebf4b-a429-4fb9-8339-8a2c36f589a9n%40googlegroups.com</a>.<br> </blockquote></div></div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1e2abf57-f4cc-4e67-ae0b-6bc2722da394n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/1e2abf57-f4cc-4e67-ae0b-6bc2722da394n%40googlegroups.com</a>.<br />