Spack ( https://github.com/spack/spack ) is an automated HPC software package manager, and is now part of High Performance Software Foundation (HPSF). Spack provides recipes for building more than 8000 packages suitable for multi-node, GPU accelerated computing environment. These packages include fluidynamics simulation, bioinformatics, finite-element methods, and meteorology.
Spack is loaded by default, you can check the spack installation in login node by:
$ which spack
spack ()
{
: this is a shell function from: /opt/shared/spack/share/spack/setup-env.sh;
: the real spack script is here: /opt/shared/spack/bin/spack;
_spack_shell_wrapper "$@";
return $?
}
Spack is designed to save all of your custom configurations, environments, software installations (binaries, scripts, source code), and generated module files into a designated folder within your home directory ~/.spack, modules are exported as a module that can be module load for use.
~/.spack/local: apps install location~/.spack/environments: installation environments~/.spack/lmod: modulefiles path~/.spack/source: packages source directory
It is important to note that deleting this folder will result in the permanent deletion of all custom configurations,
To check available packages on spack for installation:
$ spack list lammps
which is same as the information provided by the Spack repository website: https://packages.spack.io/
To check information including all versions and build options of a package and then the building dependencies, you may use:
$ spack info lammps
$ spack spec lammps
To install a new package with Spack preferred version or a specific version
$ spack install lammps or $ spack install lammps@20240207.1
Depending on the size of package, installation time may vary from several seconds to several hours
On successful, the package is installed under your home directory and available to load with environment module:
$ module avail --------------------------------------------- /home/USER/.spack/lmod/Core --------------------------------------------- lammps/20230802.3-g56lbmu --------------------------------------------- /opt/shared/spack/lmod/Core ---------------------------------------------- aocc/4.2.0-qpqu2gf gcc/12.3.0-5x7uqys mpich/4.2.1-begklur cmake/3.27.9-azi4m5i gcc/13.2.0-nefmpti (D) nvhpc/24.3-qpzgbwq cuda/11.8.0-nctwsal intel-oneapi-compilers/2023.2.4-57qdwc2 openblas/0.3.26-jpipmfm cuda/12.4.0-uhdfj7w (D) intel-oneapi-compilers/2024.1.0-imjimv2 (D) openmpi/5.0.3-65bzfqx cudnn/8.9.7.29-12-ndz4fnc intel-oneapi-mkl/2024.0.0-d3piu27 pmix/5.0.1-evqhfgt emacs/29.3-wufu3b6 intel-oneapi-mpi/2021.12.1-cecwr4h flexiblas/3.4.2-it7qvck llvm/17.0.6-keqsohx Where: D: Default Module
If it does not appear, check that the installation is completed without error, and try
$ spack module lmod refresh
Load the package module, all dependencies will be loaded along with the package.
$ module load lammps $ module list Currently Loaded Modules: 1) gcc-runtime/11.4.1-ahrtqhe 7) ncurses/6.5-7vqgpuy 13) pmix/5.0.2-bvlbelo 2) glibc/2.34-xri56vc 8) hwloc/2.9.3-x5taend 14) openmpi/5.0.3-osrdpgu 3) libpciaccess/0.17-no5k4qa 9) openssl/3.3.1-7ncqyb7 15) fftw/3.3.10-nnl52im 4) xz/5.4.6-33q6vql 10) libevent/2.1.12-s7nsnle 16) lammps/20230802.3-g56lbmu 5) zlib-ng/2.1.6-zz4exat 11) numactl/2.0.14-ywp3ada 6) libxml2/2.10.3-xsx2vvv 12) openssh/9.7p1-w4kuyux
You can find the package being added to your executable path
$ which lmp /home/USER/.spack/local/linux-rocky9-x86_64_v4/gcc-11.4.1/lammps-20230802.3-g56lbmu6ygakbqd3kyygr4ctllccdons/bin/lmp
To locate the installation directory of the package
$ spack location -i lammps /home/USER/.spack/local/linux-rocky9-x86_64_v4/gcc-11.4.1/lammps-20230802.3-g56lbmu6ygakbqd3kyygr4ctllccdons
To uninstall the package and its associated module file
$ spack uninstall lammps
Selecting compilers
Multiple compilers and compiler versions are available for building software using Spack on HPC 4
You may check the availability of compilers:
$ spack compilers or $ spack compiler list
==> Available compilers -- aocc rocky9-x86_64 ------------------------------------------- aocc@4.2.0 -- clang rocky9-x86_64 ------------------------------------------ clang@17.0.6 -- gcc rocky9-x86_64 -------------------------------------------- gcc@13.2.0 gcc@12.3.0 gcc@11.4.1 -- intel rocky9-x86_64 ------------------------------------------ intel@2021.10.0 -- nvhpc rocky9-x86_64 ------------------------------------------ nvhpc@24.3 nvhpc@23.11 -- oneapi rocky9-x86_64 ----------------------------------------- oneapi@2024.1.0 oneapi@2023.2.4
To select a specific compiler to build the software:
$ spack install lammps%gcc@13.2.0
which a compiler is specified with % and its version using @