![]() If Intel MKL is not found, the key MKLROOT=/path/to/mkl can be added to Make's command line. Please re-download the ARCH-files from GitHub as mentioned below (avoid reusing older/outdated files). cd $HOMEĦ) This last step builds the PSMP-variant of CP2K. configure-plumed-skx.shĥ) The fifth step makes LIBXSMM available, which is compiled as part of the last step. configure-libxc-skx.shĤ) The fourth step builds Plumed2. Please also disregard messages during configuration suggesting libtoolize -force.ī) Intel Compiler. To avoid cross-compilation (not supported here), please rely on a build system that matches the target system.ī) Intel Compiler. Note: There are spurious issues about specific target flags requiring a build-system able to execute compiled binaries. If the download fails, it can be worth trying an authenticated request by using a GitHub account ( -u "user:password"). Note: A rate limit applies to GitHub API requests of the same origin. | grep "browser_download_url" | grep "lmax-6" \ configure-elpa-skx-omp.shĢ) The second step builds LIBINT ( preconfigured for CP2K). configure-elpa-skx-gnu-omp.shī) Intel Compiler. cd $HOMEĮcho "wget -content-disposition -no-check-certificate "Ī) GNU GCC. Warranty not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.ġ) The first step builds ELPA. This is free software see the source for copying conditions. $ mpif90 -versionĬopyright (C) 2018 Free Software Foundation, Inc. If below check fails (GNU GCC only), the MPI's bin-folder must be added to the path. Installing the proper software stack and drivers for an HPC fabric to be used by MPI is out of scope in this document. The MPI library is implicitly known when using compiler wrapper scripts (no need for I_MPI_ROOT). Please note, the ARCH file (used later/below to build CP2K) attempts to find Intel MKL even if the MKLROOT environment variable is not present. source /opt/intel/compilers_and_libraries_2020.4.304/linux/bin/compilervars.sh intel64 If Intel Compiler is used, the following (or similar) makes the compiler and all necessary libraries available. ![]() Source /opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/bin/mklvars.sh intel64 source /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/bin/mpivars.sh Otherwise a suitable repository must be added to the package manager (not subject of this document). For newer distributions, Intel MKL and Intel MPI libraries are likely part of the official repositories. To install Intel Math Kernel Library and Intel MPI from a public repository depends on the Linux distribution's package manager (mixing and matching recommended Intel components is possible). In any case, Intel MKL (2018, 2019, 2020 recommended) and Intel MPI (2018, 2020 recommended) need to be sourced. This step-by-step guide uses ( a) GNU Fortran (version 8.x, or 9.x, 9.1 is not recommended), or ( b) Intel Compiler (version 19.1 "2020"). There are step-by-step guides for the current release (v7.1) and the previous release (v6.1). However, this simple step-by-step guide aims to make some reasonable assumptions. Please note that such limitations can be worked around or avoided with additional steps. Internet connectivity is assumed on the build-system. This step-by-step guide aims to build an MPI/OpenMP-hybrid version of the official release of CP2K by using the GNU Compiler Collection, Intel MPI, Intel MKL, LIBXSMM, ELPA, LIBXC, and LIBINT. Wget -content-disposition -no-check-certificate Of course, the scripts can be also download manually: wget -content-disposition -no-check-certificate CP2K's install_cp2k_toolchain.sh (under tools/toolchain) is out of scope in this document (it builds the entire tool chain from source including the compiler).Īlthough there are no configuration wrapper scripts for CP2K, below command delivers, e.g., an info-script and a script for planning CP2K execution: wget -content-disposition -no-check-certificate There are no configuration wrapper scripts provided for CP2K since a configure-step is usually not required, and the application can be built right away. ![]() When CP2K is built with LIBXSMM, CP2K's "libsmm" library is not used and hence libsmm does not need to be built and linked with CP2K. There is also the option to auto-tune additional routines in CP2K (integrate/collocate) and to collect the generated code into an archive referred as LIBGRID.įor high performance, LIBXSMM (see also ) has been incorporated since CP2K 3.0. The ELPA library eventually improves the performance (must be currently enabled for each input file even if CP2K was built with ELPA). Intel Math Kernel Library (also per Linux' distro's package manager) acts as:.This document describes building CP2K with several (optional) libraries, which may be beneficial in terms of functionality and performance. ![]()
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