<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=iso-2022-jp"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;color:black">Hi<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;color:black"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;color:black">The suggested install procedure with the Intel Classic compilers version 2021.9.0 available with Intel oneAPI 2023.1 is<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;color:black"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">git clone --recursive -b support/v2023.1 https://github.com/cp2k/cp2k.git cp2k</span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;color:black"><o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;color:black">cd cp2k<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;color:black">source arch/Linux-intel-x86_64.psmp<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;color:black">make -j ARCH=Linux-intel-x86_64 VERSION=psmp<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;color:black"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;color:black">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;color:black"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;color:black">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div id="mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Jibiao Li <science.sweden@gmail.com><br> <b>Date: </b>Wednesday, 28 June 2023 at 01:37<br> <b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:18999] Compilation errors of cp2k 2023.1 on ubuntu 22.04<o:p></o:p></span></p> </div> <div> <div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">Hi all,</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">I am new to both linux and cp2k. Everything can not be continued without your help!</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">I got the code with the following command: "git clone -b support/v2023.1 --recursive </span><a href="https://github.com/cp2k/cp2k.git" target="_blank"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:#1E5494">https://github.com/cp2k/cp2k.git</span></a><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> cp2k". </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">I tried to run the toolchain script by the following options:</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">./install_cp2k_toolchain.sh --with-intel=system --with-gcc=no --mpi-mode=openmpi --math-mode=mkl --with-cmake=system --with-libint=no --with-libxsmm=no --with-elpa=no --with-pexsi=no --with-quip=no --with-plumed=no --with-spglib=install --with-cosma=no --with-libvori=no --with-gsl=no --with-spfft=no --with-hdf5=no --with-spla=no --with-mkl=system --with-fftw=install --with-libxc=install --with-sirius=install</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">After revision of the generated local.psmp file, I tried to make the code by the command "make -j 104 ARCH=local VERSION=psmp". However, I got the following errors:</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">/home/jibiaoli/codes/openmpi-4.1.5/bin/mpicc -c -fopenmp -fp-model precise -g -qopenmp-simd -traceback -xHost -I/home/jibiaoli/codes/openmpi-4.1.5/include -m64 -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include' -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include -std=c11 -Wall -Wextra -Werror -Wno-deprecated-declarations -D__parallel -D__MKL -D__FFTW3 -D__LIBXC -D__LIBVDWXC -D__SPGLIB -D__SIRIUS /home/jibiaoli/codes/cp2k-2023.1/src/grid/grid_unittest.c</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">/home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c(327): error #279: controlling expression is constant</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> assert(omp_get_num_threads() == omp_get_max_threads() &&</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> ^</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">/home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c(427): error #279: controlling expression is constant</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> assert(omp_get_num_threads() == omp_get_max_threads() &&</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> ^</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">/home/jibiaoli/codes/cp2k-2023.1/tools/build_utils/fypp -n /home/jibiaoli/codes/cp2k-2023.1/src/motion/dumpdcd.F dumpdcd.F90</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">compilation aborted for /home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c (code 2)</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">make[3]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:522: dbm_matrix.o] Error 2</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">make[3]: *** Waiting for unfinished jobs....</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">/home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90 -c -fopenmp -fp-model precise -g -qopenmp-simd -traceback -xHost -I/home/jibiaoli/codes/openmpi-4.1.5/include -m64 -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include' -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include -D__parallel -D__MKL -D__FFTW3 -D__LIBXC -D__LIBVDWXC -D__SPGLIB -D__SIRIUS -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"2023</span><span lang="EN-GB" style="font-size:10.5pt;font-family:"MS Gothic";color:black">年</span><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> 06</span><span lang="EN-GB" style="font-size:10.5pt;font-family:"MS Gothic";color:black">月</span><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> 24</span><span lang="EN-GB" style="font-size:10.5pt;font-family:"MS Gothic";color:black">日</span><span lang="EN-GB" style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> </span><span lang="EN-GB" style="font-size:10.5pt;font-family:"MS Gothic";color:black">星期六</span><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> 16:34:45 CST\"" -D__COMPILE_HOST="\"ubuntua\"" -D__COMPILE_REVISION="\"git:b888bd8\"" -D__DATA_DIR="\"/home/jibiaoli/codes/cp2k-2023.1/data\"" -D__SHORT_FILE__="\"pw/fft/fft_kinds.F\"" -I'/home/jibiaoli/codes/cp2k-2023.1/src/pw/fft/' -I'/home/jibiaoli/codes/cp2k-2023.1/obj/local/psmp/exts/dbcsr' fft_kinds.F90 </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">/home/jibiaoli/codes/cp2k-2023.1/src/base/kinds.F(77): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') &</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">----------------------------------------------------------------^</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">/home/jibiaoli/codes/cp2k-2023.1/src/base/kinds.F(84): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') &</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">----------------------------------------------------------------^</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-total-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">/home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90 -c -fopenmp -fp-model precise -g -qopenmp-simd -traceback -xHost -I/home/jibiaoli/codes/openmpi-4.1.5/include -m64 -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include' -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include -D__parallel -D__MKL -D__FFTW3 -D__LIBXC -D__LIBVDWXC -D__SPGLIB -D__SIRIUS -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"2023</span><span lang="EN-GB" style="font-size:10.5pt;font-family:"MS Gothic";color:black">年</span><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> 06</span><span lang="EN-GB" style="font-size:10.5pt;font-family:"MS Gothic";color:black">月</span><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> 24</span><span lang="EN-GB" style="font-size:10.5pt;font-family:"MS Gothic";color:black">日</span><span lang="EN-GB" style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> </span><span lang="EN-GB" style="font-size:10.5pt;font-family:"MS Gothic";color:black">星期六</span><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"> 16:34:45 CST\"" -D__COMPILE_HOST="\"ubuntua\"" -D__COMPILE_REVISION="\"git:b888bd8\"" -D__DATA_DIR="\"/home/jibiaoli/codes/cp2k-2023.1/data\"" -D__SHORT_FILE__="\"motion/dumpdcd.F\"" -I'/home/jibiaoli/codes/cp2k-2023.1/src/motion/' -I'/home/jibiaoli/codes/cp2k-2023.1/obj/local/psmp/exts/dbcsr' dumpdcd.F90 </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-total-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11074: Inlining inhibited by limit max-size </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">make[2]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:146: all] Error 2</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">make[1]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:128: psmp] Error 2</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black">make: *** [Makefile:123: all] Error 2</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.5pt;font-family:"Lucida Grande",sans-serif;color:black"><o:p> </o:p></span></p> </div> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:13.5pt">local.psmp file:</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">CC = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpicc<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">CXX = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpic++<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">AR = ar -r<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">FC = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">LD = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">#<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">DFLAGS = -D__parallel -D__MKL -D__FFTW3 -D__LIBXC -D__LIBVDWXC -D__SPGLIB -D__SIRIUS <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">#<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">WFLAGS = <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">#<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">FCDEBFLAGS =<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">CFLAGS = -fopenmp -fp-model precise -g -qopenmp-simd -traceback -xHost $(PROFOPT) -I/home/jibiaoli/codes/openmpi-4.1.5/include -m64 -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibi<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">aoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include' -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/inst<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">all/libvdwxc-0.4.0/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include -std=c11 -Wall <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-Wextra -Werror -Wno-deprecated-declarations $(DFLAGS)<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">FCFLAGS = -fopenmp -fp-model precise -g -qopenmp-simd -traceback -xHost $(PROFOPT) -I/home/jibiaoli/codes/openmpi-4.1.5/include -m64 -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibi<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">aoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include' -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/ins<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">tall/libvdwxc-0.4.0/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include $(FCDEBFLAGS) <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">$(WFLAGS) $(DFLAGS) <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++14 $(DFLAGS) -Wno-deprecated-declarations<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">#<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L/home/jibiaoli/codes/openmpi-4.1.5/lib -Wl,-rpath -Wl,/home/jibiaoli/codes/openmpi-4.1.5/lib -Wl,--enable-new-dtags -L'/home/jibiaoli/codes/cp2k-2023.1<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/lib'<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"> -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/lib' -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath,'/home/jibiaoli/codes/cp2<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/lib' -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spg<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">lib-1.16.2/lib' -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/lib' -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/lib'<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">LIBS = -lsirius -lsymspg -lvdwxc -lxcf03 -lxc -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -L/home/jibiaoli/intel/oneapi/mkl/2022.1.0/lib/intel64 -Wl,-rpath,/home/jibiaoli/intel/oneapi/mkl/2022.1.0/lib<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">/intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -ldl -lstdc++<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Your help is highly required!<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Best Regards<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;color:#888888"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;color:#888888">Jibiao Li<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;color:#888888"><o:p> </o:p></span></p> </div> </div> </div> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <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 </span><a href="mailto:cp2k+unsubscribe@googlegroups.com"><span style="font-size:11.0pt">cp2k+unsubscribe@googlegroups.com</span></a><span style="font-size:11.0pt">.<br> To view this discussion on the web visit </span><a href="https://groups.google.com/d/msgid/cp2k/CAAk9cEibgExCzRV4f_HtKsya0XP3hO8RyDTDFwa2K4xH0y1K_Q%40mail.gmail.com?utm_medium=email&utm_source=footer"><span style="font-size:11.0pt">https://groups.google.com/d/msgid/cp2k/CAAk9cEibgExCzRV4f_HtKsya0XP3hO8RyDTDFwa2K4xH0y1K_Q%40mail.gmail.com</span></a><span style="font-size:11.0pt">.<o:p></o:p></span></p> </div> </div> </div> </body> </html> <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/ZRAP278MB0827E6ED55560500737C2272F424A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827E6ED55560500737C2272F424A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />