<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=gb2312"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="ZH-CN" link="blue" vlink="#954F72" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US">Hi Jing,</span></p> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US">Sorry, I didn’t solve this problem. I finally compiled the cp2k wit</span><span lang="EN-US" style="font-size:12.0pt">h gcc and openmpi or mpich. With the toolchain script, you can easily install them.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">Sorry that I cannot help you more.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">Best regards,<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">Mengxuan<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p> <div style="mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="border:none;padding:0cm"><b>发件人<span lang="EN-US">: </span> </b><span lang="EN-US"><a href="mailto:hujingping5@gmail.com">Jing Hu</a>I <br> </span><b>发送时间<span lang="EN-US">: </span></b><span lang="EN-US">2022</span>年<span lang="EN-US">4</span>月<span lang="EN-US">22</span>日<span lang="EN-US"> 6:41<br> </span><b>收件人<span lang="EN-US">: </span></b><span lang="EN-US"><a href="mailto:cp2k@googlegroups.com">cp2k</a><br> </span><b>主题<span lang="EN-US">: </span></b><span lang="EN-US">[CP2K:16878] Re: compiling cp2k 7.1</span></p> </div> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p> <p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US">Hi , Mengxuan</span><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></p> <div> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">I was wondering if you solved the problem mentioned above. Lately I accounted the same problem as you when I compile CP2K-9.1.0 with gcc/8.3.0, intel-mpi/2019 and have no idea how to solve this. Hoping to get reply from you!</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Best Regards,</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">JHu</span></p> </div> <div> <p class="MsoNormal" style="margin-bottom:12.0pt"><span lang="EN-US"><o:p> </o:p></span></p> </div> <div> <div> <p class="MsoNormal"><span lang="EN-US">On Thursday, March 25, 2021 at 8:21:00 AM UTC+8 chengq...@gmail.com wrote:</span></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-bottom:12.0pt"><span lang="EN-US">I think you can install openmpi via toolchanin. it is convenience to compile all the required packages.</span></p> <div> <div> <p class="MsoNormal">在<span lang="EN-US">2021</span>年<span lang="EN-US">3</span>月<span lang="EN-US">12</span>日星期五<span lang="EN-US"> UTC+9 </span>上午<span lang="EN-US">1:21:39<<span class="MsoHyperlink">limeng...@outlook.com</span>> </span>写道：</p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal"><span lang="EN-US">Dear cp2k users and developers,</span></p> <div> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">I'm trying to compile cp2k 7.1 using gcc/9.3.0, intel-mpi/2019. I have installed all the pre-requisites. But one error occured when compiling the cp2k local version 'popt psmp'.</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> </div> <div> <div> <p class="MsoNormal"><span lang="EN-US">Discovering programs ...</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make -C /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr \</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> INCLUDEMAKE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/arch/local.psmp \</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> LIBDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/lib/local/psmp/exts/dbcsr \</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> OBJDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/obj/local/psmp/exts/dbcsr \</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> FYPPEXE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make -C /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr \</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> INCLUDEMAKE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/arch/local.popt \</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> LIBDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/lib/local/popt/exts/dbcsr \</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> OBJDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/obj/local/popt/exts/dbcsr \</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> FYPPEXE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Removing stale archives for popt ...</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Removing stale archives for psmp ...</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Resolving dependencies for popt ...</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Resolving dependencies for psmp ...</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Removing stale archives ...</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Removing stale archives ...</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Resolving dependencies ...</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Resolving dependencies ...</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/core/dbcsr_dict.F dbcsr_dict.F90</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/utils/dbcsr_array_sort.F dbcsr_array_sort.F90</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -m64 -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include/fftw -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/fftw-3.3.8/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/SpFFT-0.9.8/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxc-4.3.4/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxsmm-1.14/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/gsl-2.5/include' -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/spglib-1.12.2/include -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/hdf5-1.10.4/include -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libvdwxc-0.4.0/include -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/sirius-6.4.1/include -ffree-form -std=f2008 -fimplicit-none -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__SCALAPACK -D__FFTW3 -D__SPFFT -D__LIBINT -D__LIBXC -D__ELPA -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__SHORT_FILE__="\"dbcsr_array_sort.F\"" -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/utils/' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src' dbcsr_array_sort.F90</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -m64 -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include/fftw -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/fftw-3.3.8/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/SpFFT-0.9.8/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxc-4.3.4/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxsmm-1.14/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/gsl-2.5/include' -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/spglib-1.12.2/include -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/hdf5-1.10.4/include -ffree-form -std=f2008 -fimplicit-none -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__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__ELPA -D__SPGLIB -D__SHORT_FILE__="\"dbcsr_dict.F\"" -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/core/' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src' dbcsr_dict.F90</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">f951: Fatal Error: Reading module ‘dbcsr_kinds’ at line 1 column 2: Unexpected EOF</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">compilation terminated.</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[4]: *** [dbcsr_array_sort.o] Error 1</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[3]: *** [libdbcsr] Error 2</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[2]: *** [dbcsr] Error 2</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[2]: *** Waiting for unfinished jobs....</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">f951: Fatal Error: Reading module ‘dbcsr_kinds’ at line 1 column 2: Unexpected EOF</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">compilation terminated.</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[4]: *** [dbcsr_dict.o] Error 1</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[3]: *** [libdbcsr] Error 2</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[2]: *** [dbcsr] Error 2</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[2]: *** Waiting for unfinished jobs....</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[1]: *** [popt] Error 2</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[1]: *** Waiting for unfinished jobs....</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make[1]: *** [psmp] Error 2</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">make: *** [all] Error 2</span></p> </div> </div> <div> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Thanks for your help.</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Best regards,</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">Mengxuan.</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> </div> </blockquote> </div> </blockquote> </div> <p class="MsoNormal"><span lang="EN-US">-- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/43CwFtLwgN0/unsubscribe"> https://groups.google.com/d/topic/cp2k/43CwFtLwgN0/unsubscribe</a>.<br> To unsubscribe from this group 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