draft of 24.11 release

E4S-Project · Nov 15, 2024 · 9379f28 · 9379f28
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diff --git a/environments/24.11/README.md b/environments/24.11/README.md
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+# E4S Release 24.05
+
+May 2024 release of E4S
+
+## Files
+
+* `amd64-gcc-cpu-ubuntu22.04/spack.yaml` -- Model Spack Environment for systems without GPU (amd64)
+* `amd64-gcc-cuda-ubuntu22.04/spack.yaml` -- Model Spack Environment for systems with NVIDIA GPUs (amd64)
+* `amd64-gcc-rocm-ubuntu22.04/spack.yaml` -- Model Spack Environment for systems with AMD GPUs (amd64)
+* `amd64-oneapi-ubuntu22.04/spack.yaml` -- Model Spack Environment for systems with Intel GPUs (amd64)
+* `arm64-gcc-cpu-ubuntu22.04/spack.yaml` -- Model Spack Environment for systems without GPU (arm64)
+* `arm64-gcc-cuda-ubuntu22.04/spack.yaml` -- Model Spack Environment for systems with NVIDIA GPUs (arm64)
+* `ppc64le-gcc-cpu-ubuntu20.04/spack.yaml` -- Model Spack Environment for systems without GPUs (ppc64le)
+* `ppc64le-gcc-cuda-ubuntu20.04/spack.yaml` -- Model Spack Environment for systems with NVIDIA GPUs (ppc64le)
+
+Alongside the Spack environments listed above there are `concretize.log` files which show the exact versions and variants of the concretized environment. This includes both the root specs and the entire set of dependencies needed to build them.
+
+*Specs in the Model Spack Environments may be commented out if we encountered deployment issues or the package doesn't offer a fixed version.*
+
+
+## Spack Version
+
+E4S 24.05 uses Spack branch `e4s-24.05`
+* https://github.com/spack/spack
+* Branch [e4s-24.05](https://github.com/spack/spack/tree/e4s-24.05)
+
+
+## Spack Build Cache
+
+* https://cache.e4s.io/24.05 (not intended for web browser access; for use as a `spack mirror`)
+
+```
+$> spack mirror add E4S https://cache.e4s.io/24.05
+
+$> spack buildcache keys -it
+gpg: key 4345F04B40005581: public key "University of Oregon - E4S" imported
+gpg: Total number processed: 1
+gpg:               imported: 1
+gpg: inserting ownertrust of 6
+
+$> spack buildcache list -al
+...
+```
+
+## Model Environments
+
+* Model environment for NVIDIA GPUs on amd64 is:
+  * `amd64-gcc-cuda-ubuntu22.04/spack.yaml`
+  * For `cuda_arch=80` and `cuda_arch=90`
+  * Built and tested using:
+    * `Ubuntu 22.04, GCC 11.4.0`
+    * `ecpe4s/e4s-release-base-cuda-amd64:24.05`
+
+* Model environment for NVIDIA GPUs on ppc64le is:
+  * `ppc64le-gcc-cuda-ubuntu20.04/spack.yaml`
+  * For `cuda_arch=70`
+  * Built and tested using:
+    * `Ubuntu 20.04, GCC 9.4.0`
+    * `ecpe4s/e4s-release-base-cuda-ppc64:24.05`
+
+* Model environment for NVIDIA GPUs on arm64 is:
+  * `arm64-gcc-cuda-ubuntu22.04/spack.yaml
+  * For `cuda_arch=75`, `cuda_arch=80`, `cuda_arch=90`
+  * Built and tested using:
+    * `Ubuntu 22.04, GCC 11.4.0`
+    * `ecpe4s/e4s-release-base-cuda-arm64:24.05`
+
+* Model environment for AMD GPUs on x86_64 is:
+  * `amd64-gcc-rocm-ubuntu22.04/spack.yaml`
+  * For `amdgpu_target=gfx908` and `amdgpu_target=gfx90a`
+  * Built and tested using:
+    * `Ubuntu 22.04, GCC 11.4.0`
+    * `ecpe4s/e4s-release-base-rocm-amd64:24.05`
+
+* Model environment for Intel GPUs on x86_64 is:
+  * `amd64-oneapi-ubuntu22.04/spack.yaml`
+  * Built and tested using:
+    * `Ubuntu 22.04, OneAPI 2024.0.1`
+    * `ecpe4s/e4s-release-base-oneapi-amd64:24.05`
+    * Derived from Intel's official `intel/hpckit:2024.0.1-devel-ubuntu22.04` image
+
+## Example output of `spack find`
+
+Here is what `spack find` would show following the installation of the `amd64-gcc-cuda-ubuntu22.04/spack.yaml` with the `cuda_arch=80` specs enabled.
+
+```
+root@0741a576c1d4:/# spack find -x
+-- linux-ubuntu22.04-x86_64 / [email protected] ------------------------
+[email protected]         [email protected]         [email protected]            [email protected]   [email protected]             [email protected]              [email protected]          [email protected]
+[email protected]         [email protected]      [email protected]      [email protected]              [email protected]           [email protected]           [email protected]           [email protected]
+[email protected]        [email protected]          [email protected]      [email protected]              [email protected]             [email protected]  [email protected]  [email protected]
+[email protected]       [email protected]            [email protected]     [email protected]           [email protected]              [email protected]         [email protected]          [email protected]
+[email protected]            [email protected]            [email protected]            [email protected]           [email protected]              [email protected]         [email protected]          [email protected]
+[email protected]          [email protected]            [email protected]       [email protected]          mgard@2023-12-09        [email protected]         [email protected]             [email protected]
+[email protected]          [email protected]             [email protected]          [email protected]          [email protected]     [email protected]         [email protected]               [email protected]
+[email protected]           [email protected]  [email protected]          [email protected]  [email protected]             [email protected]              [email protected]        [email protected]
+[email protected]           [email protected]     [email protected]    [email protected]  [email protected]     [email protected]            [email protected]        [email protected]
+[email protected]         [email protected]  [email protected]             [email protected]             [email protected]           [email protected]            [email protected]            [email protected]
+[email protected]         [email protected]           [email protected]             [email protected]      [email protected]               [email protected]            [email protected]            [email protected]
+[email protected]           [email protected]           [email protected]          [email protected]      [email protected]            [email protected]           [email protected]               [email protected]
+[email protected]           [email protected]         [email protected]          [email protected]            [email protected]            [email protected]            [email protected]         [email protected]
+[email protected]             [email protected]          [email protected]        [email protected]            [email protected]    [email protected]           [email protected]         [email protected]
+[email protected]         [email protected]           [email protected]        [email protected]         [email protected]  [email protected]     [email protected]          [email protected]
+[email protected]    [email protected]   [email protected]           [email protected]         [email protected]               [email protected]              [email protected]          [email protected]
+[email protected]    [email protected]   [email protected]           [email protected]  [email protected]              [email protected]        [email protected]           [email protected]
+[email protected]  [email protected]            [email protected]    [email protected]           [email protected]         [email protected]      [email protected]      [email protected]
+[email protected]         [email protected]            [email protected]   [email protected]      [email protected]         [email protected]          [email protected]      [email protected]
+[email protected]         [email protected]         [email protected]    [email protected]      openfoam@2312           [email protected]     [email protected]      [email protected]
+[email protected]       [email protected]        [email protected]          [email protected]             [email protected]           [email protected]    [email protected]             [email protected]
+[email protected]       [email protected]           [email protected]          [email protected]        [email protected]      [email protected]      [email protected]               [email protected]
+[email protected]       [email protected]           [email protected]  [email protected]             [email protected]              [email protected]          [email protected]
+==> 183 installed packages
+```
diff --git a/environments/24.11/amd64-gcc-cpu-ubuntu22.04/spack.yaml b/environments/24.11/amd64-gcc-cpu-ubuntu22.04/spack.yaml
@@ -0,0 +1,222 @@
+spack:
+  view: false
+
+  concretizer:
+    reuse: false
+    unify: false
+
+  compilers:
+  - compiler:
+      spec: gcc@=11.4.0
+      paths:
+        cc: /usr/bin/gcc
+        cxx: /usr/bin/g++
+        f77: /usr/bin/gfortran
+        fc: /usr/bin/gfortran
+      flags: {}
+      operating_system: ubuntu22.04
+      target: x86_64
+      modules: []
+      environment: {}
+      extra_rpaths: []
+
+  packages:
+    python:
+      prefer:
+      - "@3.10.12"
+      externals:
+      - spec: [email protected]+bz2+crypt+ctypes+dbm+lzma+nis+pyexpat+pythoncmd+readline+sqlite3+ssl~tkinter+uuid+zlib
+        prefix: /usr
+    all:
+      target: [x86_64]
+      require: '%[email protected] target=x86_64'
+      providers:
+        blas: [openblas]
+      variants: +mpi
+    binutils:
+      variants: +ld +gold +headers +libiberty ~nls
+    elfutils:
+      variants: +bzip2 ~nls +xz
+    hdf5:
+      variants: +fortran +hl +shared
+    libfabric:
+      variants: fabrics=sockets,tcp,udp,rxm
+    libunwind:
+      variants: +pic +xz
+    openblas:
+      variants: threads=openmp
+    trilinos:
+      variants: +amesos +amesos2 +anasazi +aztec +belos +boost +epetra +epetraext
+        +ifpack +ifpack2 +intrepid +intrepid2 +isorropia +kokkos +ml +minitensor +muelu
+        +nox +piro +phalanx +rol +rythmos +sacado +stk +shards +shylu +stokhos +stratimikos
+        +teko +tempus +tpetra +trilinoscouplings +zoltan +zoltan2 +superlu-dist gotype=long_long
+    xz:
+      variants: +pic
+    mpi:
+      require: mpich
+    mpich:
+      require: '@4.2.3 ~wrapperrpath ~hwloc target=x86_64'
+      buildable: false
+      externals:
+      - spec: [email protected] ~argobots~cuda+fortran~hwloc+hydra+libxml2+pci~rocm+romio~slurm~vci~verbs~wrapperrpath~xpmem
+          build_system=autotools datatype-engine=auto device=ch4 netmod=ofi pmi=default
+        prefix: /usr/local/mpich/install/mpich
+    tbb:
+      require: intel-tbb
+    boost:
+      version: [1.79.0]
+      variants: +atomic +chrono +container +date_time +exception +filesystem +graph
+        +iostreams +locale +log +math +mpi +multithreaded +program_options +random
+        +regex +serialization +shared +signals +stacktrace +system +test +thread +timer
+        cxxstd=17 visibility=global
+    vtk-m:
+      require: +examples target=x86_64
+    raja:
+      variants: +plugins
+    paraview:
+      variants: +qt +examples
+
+  specs:
+  # CPU
+  - adios
+  - alquimia
+  - aml
+  - amrex
+  - arborx
+  - argobots
+  - axom
+  - bolt
+  - boost
+  - bricks ~cuda
+  - butterflypack
+  - cabana
+  - caliper
+  - chai tests=none
+  - chapel ~cuda ~rocm
+  - charliecloud
+  - conduit
+  - cp2k +mpi
+  - datatransferkit
+  - dealii
+  - dyninst
+  - e4s-alc
+  - e4s-cl
+  - ecp-data-vis-sdk ~cuda ~rocm +adios2 +ascent +cinema +darshan +faodel +hdf5 +paraview +pnetcdf +sz +unifyfs +veloc +visit +vtkm +zfp ^paraview+qt+examples ^visit +gui ^llvm~lldb~lld~libomptarget~polly~gold libunwind=none compiler-rt=none
+  - exago +mpi ~ipopt +hiop ~python +raja ^hiop+raja~sparse
+  - exaworks
+  - fftx
+  - flecsi
+  - flit
+  - flux-core
+  - fortrilinos
+  - fpm
+  - gasnet
+  - ginkgo
+  - globalarrays
+  - glvis ^[email protected]
+  - gmp
+  - gotcha
+  - gptune ~mpispawn
+  - gromacs
+  - h5bench
+  - hdf5-vol-async
+  - hdf5-vol-cache
+  - hdf5-vol-log
+  - heffte +fftw
+  - hpctoolkit
+  - hpx networking=mpi
+  - hypre
+  - kokkos +openmp
+  - kokkos-kernels +openmp
+  - laghos ^mfem~cuda
+  - lammps +amoeba +asphere +bocs +body +bpm +brownian +cg-dna +cg-spica +class2 +colloid +colvars +compress +coreshell +dielectric +diffraction +dipole +dpd-basic +dpd-meso +dpd-react +dpd-smooth +drude +eff +electrode +extra-compute +extra-dump +extra-fix +extra-molecule +extra-pair +fep +granular +interlayer +kspace +lepton +machdyn +manybody +mc +meam +mesont +misc +ml-iap +ml-pod +ml-snap +mofff +molecule +openmp-package +opt +orient +peri +phonon +plugin +poems +qeq +reaction +reaxff +replica +rigid +shock +sph +spin +srd +tally +uef +voronoi +yaff
+  - lbann
+  - legion
+  - libnrm
+  - libpressio +bitgrooming +bzip2 ~cuda ~cusz +fpzip +hdf5 +libdistributed +lua +openmp +python +sz +sz3 +unix +zfp
+  - libquo
+  - libunwind
+  - loki
+  - mercury
+  - metall
+  - mfem
+  - mgard +serial +openmp +timing +unstructured ~cuda
+  - mpark-variant
+  - mpifileutils ~xattr
+  - nccmp
+  - nco
+  - nek5000 +mpi ~visit
+  - nekbone +mpi
+  - netcdf-fortran
+  - netlib-scalapack
+  - nrm
+  # - nvhpc # cannot redistribute
+  - nwchem
+  - omega-h
+  - openfoam
+  - openmpi
+  - openpmd-api
+  - papi
+  - papyrus
+  - parsec ~cuda
+  - pdt
+  - petsc
+  - phist
+  - plasma
+  - plumed
+  - precice
+  - pruners-ninja
+  - pumi
+  - py-deephyper
+  - py-h5py
+  - py-jupyterhub
+  - py-libensemble
+  - py-petsc4py
+  - qthreads scheduler=distrib
+  - quantum-espresso
+  - raja
+  - rempi
+  - scr
+  - slate ~cuda
+  - slepc
+  - stc
+  - strumpack ~slate
+  - sundials
+  - superlu
+  - superlu-dist
+  - [email protected]
+  - sz3
+  - tasmanian
+  - tau +mpi +python +syscall +dyninst ^[email protected]
+  - trilinos +amesos +amesos2 +anasazi +aztec +belos +boost +epetra +epetraext +ifpack +ifpack2 +intrepid +intrepid2 +isorropia +kokkos +ml +minitensor +muelu +nox +piro +phalanx +rol +rythmos +sacado +stk +shards +shylu +stokhos +stratimikos +teko +tempus +tpetra +trilinoscouplings +zoltan +zoltan2 +superlu-dist gotype=long_long
+  - [email protected] +amesos +amesos2 +anasazi +aztec +belos +boost +epetra +epetraext +ifpack +ifpack2 +intrepid +intrepid2 +isorropia +kokkos +ml +minitensor +muelu +nox +piro +phalanx +rol +rythmos +sacado +stk +shards +shylu +stokhos +stratimikos +teko +tempus +tpetra +trilinoscouplings +zoltan +zoltan2 +superlu-dist gotype=long_long
+  - turbine
+  - umap
+  - umpire
+  - upcxx
+  - variorum
+  - wannier90
+  - wps
+  - wrf
+  - xyce +mpi +shared +pymi +pymi_static_tpls
+  # INCLUDED IN ECP DAV CPU
+  # - adios2
+  # - ascent
+  # - darshan-runtime
+  # - darshan-util
+  # - faodel
+  # - hdf5
+  # - libcatalyst
+  # - parallel-netcdf
+  # - paraview +qt +examples ^llvm~lldb~lld~libomptarget~polly~gold libunwind=none compiler-rt=none
+  # - py-cinemasci
+  # - sz
+  # - unifyfs
+  # - veloc
+  # - visit +gui
+  # - vtk-m
+  # - zfp
+  # --
+  # --
+  # - geopm-runtime                   # gtkplus-3.24.29: ModuleNotFoundError: No module named 'distutils.msvccompiler'  
+  # - warpx                           # make: *** No rule to make target 'pip_wheel'.  Stop.