Compilers and libraries¶
The Cray Programming Environment¶
The Cray Programming Environment (CPE) provides consistent interface to multiple compilers and libraries. On Dardel you can load the
cpe module to enable a specific version of the CPE. For example
module load cpe/22.06
cpe module will make sure that the corresponding versions of several other Cray libraries are loaded, such as
cray-mpich. You can check the details by
module show cpe/22.06.
In addition to the
cpe module, there are also the
PrgEnv- modules that provide compilers for different programming environment
PrgEnv-cray: loads the Cray compiling environment (CCE) that provides compilers for Cray systems.
PrgEnv-gnu: loads the GNU compiler suite.
PrgEnv-aocc: loads the AMD AOCC compilers.
By default the
PrgEnv-cray is loaded upon login. You can switch to different compilers using
module swap PrgEnv-cray PrgEnv-gnu module swap PrgEnv-gnu PrgEnv-aocc
After loading the
cpe and the
PrgEnv- modules, you can now build your parallel applications using compiler wrappers for C, C++ and Fortran:
cc -o myexe.x mycode.c # cc is the wrapper for C compiler CC -o myexe.x mycode.cpp # CC is the wrapper for C++ compiler ftn -o myexe.x mycode.f90 # ftn is the wrapper for Fortran compiler
The compiler wrappers will choose the required compiler version, target architecture options, and will automatically link to the scientific libraries, as well as the MPI and OpenSHMEM libraries. No additional MPI flags are needed as these are included by compiler wrappers, and there is no need to add any
-L flags for the Cray provided libraries. For libraries and include files covered by module files, you need not add anything to your Makefile. If a Makefile needs an input for -L to work correctly, try using “
For code development, testing, and performance analysis, it is good practice to build code with two different tool chains. On Dardel a starting point is to use the
PrgEnv-cray and the
Cray scientific and math libraries¶
The Cray scientific and math libraries (CSML) provide the
cray-fftw modules that are designed to provide optimial performance from Cray systems.
cray-libsci: provides BLAS, LAPACK, ScaLAPACK, etc.
cray-fftw: provides fastest fourier transform.
cray-libsci module supports OpenMP and the number of threads can be controlled by the
OMP_NUM_THREADS environment variable.
cray-libsci module is loaded upon login, and its version can be changed by the
cpe module. The
cray-fftw module needs to be loaded by user.
Cray message passing toolkit¶
The Cray message passing toolkit (CMPT) provides the
cray-mpich module, which is based on ANL MPICH and has been optimized for Cray programming environment.
cray-mpich module is loaded upon login, and its version can be changed by the
cpe module. Once
cray-mpich is loaded the compiler wrapper will automatically include MPI headers and link to MPI libraries.
If you would like to use SHMEM you can check the availability of the
cray-openshmemx module by “
module avail cray-openshmemx”.
Example 1: Build an MPI parallelized Fortran code within the PrgEnv-cray environment
In this example we build and test run a Hello World code
program hello_world_mpi include "mpif.h" integer myrank,size,ierr call MPI_Init(ierr) call MPI_Comm_rank(MPI_COMM_WORLD,myrank,ierr) call MPI_Comm_size(MPI_COMM_WORLD,size,ierr) write(*,*) "Processor ",myrank," of ",size,": Hello World!" call MPI_Finalize(ierr) end program
The build is done within the PrgEnv-cray environment using the Cray Fortran compiler, and the testing is done on a Dardel CPU node reserved for interactive use.
# Check which compiler the compiler wrapper is pointing to ftn --version # returns Cray Fortran : Version 14.0.1 # Compile the code ftn hello_world_mpi.f90 -o hello_world_mpi.x # Test the code in interactive session. # First queue to get one node reserved for 10 minutes salloc -N 1 -t 0:10:00 -A <project name> -p main # wait for the node. Then run the program using 128 MPI ranks with srun -n 128 ./hello_world_mpi.x # with program output to standard out # ... # Processor 123 of 128 : Hello World # ... # Processor 47 of 128 : Hello World # ...
Having here used the ftn compiler wrapper, the linking to the cray-mpich library was done without the need to specify linking flags. As is expected for this code, in runtime each MPI rank is writing its Hello World to standard output without any synchronization with the other ranks.
Example 2: Build a C code with PrgEnv-gnu. The code requires linking to a Fourier transform library.
# Download a C program that illustrates use of the FFTW library mkdir fftw_test cd fftw_test wget https://people.math.sc.edu/Burkardt/c_src/fftw/fftw_test.c # Change from the PrgEnv-cray to the PrgEnv-gnu environment ml PDC/22.06 ml cpeGNU/22.06 # Lmod is automatically replacing "cce/14.0.1" with "gcc/11.2.0". # Lmod is automatically replacing "PrgEnv-cray/8.3.3" with "cpeGNU/22.06". # Due to MODULEPATH changes, the following have been reloaded: 1) cray-mpich/8.1.17 # Check which compiler the cc compiler wrapper is pointing to cc --version # gcc (GCC) 11.2.0 20210728 (Cray Inc.) ml avail # The listing reveals that cray-libsci/21.08.1.2 is already loaded. # In addition, the program needs linking also to a Fourier transform library. ml spider fftw # gives a listing of available Fourier transform libraries. # Load a recent version of the Cray-FFTW library with module add cray-fftw/184.108.40.206 # Build the code with cc fftw_test.c -o fftw_test.x # Test the code in interactive session. # First queue to get one reserved core for 10 minutes salloc -n 1 -t 0:10:00 -A <project name> -p shared # wait for the core. Then run the program with srun -n 1 ./fftw_test.x
Having loaded the cray-fftw module, no additional linking flag(s) was needed for the cc compiler wrapper.
Example 3: Build a program with the EasyBuild cpeGNU/21.09 toolchain
# Load an EasyBuild-user module ml PDC/22.06 ml easybuild-user/4.6.2 # Look for a recipe for the Libxc library eb -S Libxc # Returns a list of available EasyBuild easyconfig files. # Choose an easyconfig file for the cpeGNU/22.06 toolchain. # Make a dry-run eb libxc-5.1.6-cpeGNU-22.06.eb --robot --dry-run # Check if dry-run looks reasonable. Then proceed to build with eb libxc-5.1.6-cpeGNU-22.06.eb --robot # The program is now locally installed in the user's # ~/.local/easybuild directory and can be loaded with ml PDC/22.06 ml easybuild-user/4.6.2 ml libxc/5.1.6-cpeGNU-22.06
HPE Cray user manuals and reference information
References on AMD processors