Build instructions for CP2K. 2016-10-26 ===== 1. Get the code ===== Download a CP2K release from https://sourceforge.net/projects/cp2k/files/ or follow instructions at https://www.cp2k.org/download to check out the relevant branch of the CP2K SVN repository. These build instructions and the accompanying benchmark run instructions have been tested with release 4.1. ===== 2. Prerequisites & Libraries ===== GNU make and Python 2.x are required for the build process, as are a Fortran 2003 compiler and matching C compiler, e.g. gcc/gfortran (gcc >=4.6 works, later version is recommended). CP2K can benefit from a number of external libraries for improved performance. It is advised to use vendor-optimized versions of these libraries. If these are not available on your machine, there exist freely available implementations of these libraries including but not limited to those listed below. Required: --------- The minimum set of libraries required to build a CP2K executable that will run the UEABS benchmarks is: 1. LAPACK & BLAS, as provided by, for example: netlib : http://netlib.org/lapack & http://netlib.org/blas MKL : part of your Intel MKL installation, if available LibSci : installed on Cray platforms ATLAS : http://math-atlas.sf.net OpenBLAS : http://www.openblas.net clBLAS : http://gpuopen.com/compute-product/clblas/ 2. SCALAPACK & BLACS, as provided by, for example: netlib : http://netlib.org/scalapack/ MKL : part of your Intel MKL installation, if available LibSci : installed on Cray platforms 3. LIBINT, available from https://www.cp2k.org/static/downloads/libint-1.1.4.tar.gz (see build instructions in section 2.1 below) Optional: --------- The following libraries are optional but give a significant performance benefit: 4. FFTW3, available from http://www.fftw.org or provided as an interface by MKL 5. ELPA, available from https://www.cp2k.org/static/downloads/elpa-2016.05.003.tar.gz 6. libgrid, available from inside the distribution at cp2k/tools/autotune_grid 7. libxsmm, available from https://www.cp2k.org/static/downloads/libxsmm-1.4.4.tar.gz More information can be found in the INSTALL file in the CP2K distribution. 2.1 Building LIBINT ------------------- The following commands will uncompress and install the LIBINT library required for the UEABS benchmarks: tar xzf libint-1.1.4 cd libint-1.1.4 ./configure CC=cc CXX=CC --prefix=some_path_other_than_this_directory make make install The environment variables CC and CXX are optional and can be used to specify the C and C++ compilers to use for the build (the example above is configured to use the compiler wrappers cc and CC used on Cray systems). By default the build process only creates static libraries (ending in .a). If you want to be able to link dynamically to LIBINT when building CP2K you can pass the flag --enable-shared to ./configure in order to produce shared libraries (ending in .so). In that case you will need to ensure that the library is located in place that is accessible at runtime and that the LD_LIBRARY_PATH environment variable includes the LIBINT installation directory. For more build options see ./configure --help. ===== 3. Building CP2K ===== If you have downloaded a tarball of the release, uncompress the file by running tar xf cp2k-4.1.tar.bz2. If necessary you can find additional information about building CP2K in the INSTALL file located in the root directory of the CP2K distribution. ==== 3.1 Create or choose an arch file ==== Before compiling the choice of compilers, the library locations and compilation and linker flags need to be specified. This is done in an arch (architecture) file. Example arch files for a number of common architecture examples can be found inside cp2k/arch. The names of these files match the pattern architecture.version (e.g., Linux-x86-64-gfortran.sopt). The case "version=psmp" corresponds to the hybrid MPI + OpenMP version that you should build to run the UEABS benchmarks. In most cases you need to create a custom arch file, either from scratch or by modifying an existing one that roughly fits the cpu type, compiler, and installation paths of libraries on your system. You can also consult https://dashboard.cp2k.org, which provides sample arch files as part of the testing reports for some platforms (click on the status field for a platform, and search for 'ARCH-file' in the resulting output). As a guided example, the following should be included in your arch file if you are compiling with GNU compilers: (a) Specification of which compiler and linker commands to use: CC = gcc FC = mpif90 LD = mpif90 CP2K is primarily a Fortran code, so only the Fortran compiler needs to be MPI-enabled. (b) Specification of the DFLAGS variable, which should include: -D__parallel (to build parallel CP2K executable) -D__SCALAPACK (to link to ScaLAPACK) -D__LIBINT (to link to LIBINT) -D__MKL (if relying on MKL to provide ScaLAPACK and/or an FFTW interface) -D__HAS_NO_SHARED_GLIBC (for convenience on HPC systems, see INSTALL file) Additional DFLAGS needed to link to performance libraries, such as -D__FFTW3 to link to FFTW3, are listed in the INSTALL file. (c) Specification of compiler flags: Required (for gfortran): FCFLAGS = $(DFLAGS) -ffree-form -fopenmp Recommended additional flags (for gfortran): FCFLAGS += -O3 -ffast-math -funroll-loops If you want to link any libraries containing header files you should pass the path to the directory containing these to FCFLAGS in the format -I/path_to_include_dir. (d) Specification of linker flags: LDFLAGS = $(FCFLAGS) (e) Specification of libraries to link to: Required (LIBINT): -L/home/z01/z01/UEABS/CP2K/libint/1.1.4/lib -lderiv -lint If you use MKL to provide ScaLAPACK and/or an FFTW interface the LIBS variable should be used to pass the relevant flags provided by the MKL Link Line Advisor (https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor), which you should use carefully in order to generate the right options for your system. (f) AR = ar -r As an example, a simple arch file is shown below for ARCHER (http://www.archer.ac.uk), a Cray system that uses compiler wrappers cc and ftn to compile C and Fortran code respectively, and which has LIBINT installed in /home/z01/z01/user/cp2k/libs/libint/1.1.4. On Cray systems the compiler wrappers automatically link in Cray's LibSci library which provides ScaLAPACK, hence there is no need for explicit specification of the library location and library names in LIBS or relevant include paths in FCFLAGS. This would not be the case if MKL was used instead. #============================================================================================= # # Ensure the following environment modules are loaded before starting the build: # # PrgEnv-gnu # cray-libsci # CC = cc CPP = FC = ftn LD = ftn AR = ar -r DFLAGS = -D__parallel \ -D__SCALAPACK \ -D__LIBINT \ -D__HAS_NO_SHARED_GLIBC CFLAGS = $(DFLAGS) FCFLAGS = $(DFLAGS) -ffree-form -fopenmp FCFLAGS += -O3 -ffast-math -funroll-loops LDFLAGS = $(FCFLAGS) LIBS = -L/home/z01/z01/user/cp2k/libint/1.1.4/lib -lderiv -lint #============================================================================================= ==== 3.2 Compile === Change directory to cp2k-4.1/makefiles There is no configure stage. If the arch file for your machine is called SomeArchitecture_SomeCompiler.psmp, then issue the following command to compile: make ARCH=SomeArchitecture_SomeCompiler VERSION=psmp or, if you are able to run in parallel with N threads: make -j N ARCH=SomeArchitecture_SomeCompiler VERSION=psmp There is also no "make install" stage. If everything goes fine, you'll find the executable cp2k.psmp in the directory cp2k-4.1/exe/SomeArchitecture_SomeCompiler