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266bbad8cd
spack/share/spack/gitlab/cloud_pipelines/stacks/e4s-oneapi/spack.yaml
eugeneswalker 266bbad8cd
e4s: add gromacs (#42266)
2024-01-25 11:48:25 -08:00

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spack:
view: false
concretizer:
reuse: false
unify: false
packages:
all:
require:
- "target=x86_64_v3"
prefer:
- "%oneapi"
providers:
blas: [openblas]
mpi: [mpich]
tbb: [intel-tbb]
variants: +mpi
elfutils:
variants: +bzip2 ~nls +xz
gcc-runtime:
require: "%gcc"
hdf5:
require: "%gcc"
variants: +fortran +hl +shared
libfabric:
variants: fabrics=sockets,tcp,udp,rxm
libunwind:
variants: +pic +xz
ncurses:
variants: +termlib
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
mesa:
version: [21.3.8]
mpi:
require: 'mpich@4:'
mpich:
require: '~wrapperrpath ~hwloc'
py-cryptography:
require: '@38.0.1'
unzip:
require: '%gcc'
binutils:
require: '%gcc'
variants: +ld +gold +headers +libiberty ~nls
llvm:
require: '%gcc'
ruby:
require: '%gcc'
rust:
require: '%gcc'
krb5:
require: '%gcc'
papi:
require: '%gcc'
openssh:
require: '%gcc'
libffi:
require: "@3.4.4"
dyninst:
require: "%gcc"
bison:
require: '%gcc'
specs:
# CPU
- adios
- amrex
- arborx
- argobots
- axom
- bolt
- boost
- butterflypack
- cabana
- caliper
- chai ~benchmarks ~tests
- charliecloud
- conduit
- datatransferkit
- drishti
- exaworks
- flecsi
- flit
- flux-core
- fortrilinos
- gasnet
- ginkgo
- globalarrays
- gmp
- gotcha
- gptune ~mpispawn
- gromacs
- h5bench
- hdf5-vol-async
- hdf5-vol-cache
- hdf5-vol-log
- heffte +fftw
- hpx networking=mpi
- hypre
- kokkos +openmp
- kokkos-kernels +openmp
- lammps
- lbann
- legion
- libnrm
- libpressio +bitgrooming +bzip2 ~cuda ~cusz +fpzip +hdf5 +libdistributed +lua +openmp +python +sz +sz3 +unix +zfp
- libquo
- libunwind
- loki
- mercury
- metall
- mfem
- mpark-variant
- mpifileutils ~xattr
- nccmp
- nco
- netlib-scalapack
- nrm
- omega-h
- openmpi
- papi
- papyrus
- parsec ~cuda
- petsc
- phist
- plasma
- plumed
- precice
- pruners-ninja
- pumi
- py-h5py
- py-jupyterhub
- py-libensemble
- py-petsc4py
- py-warpx
- qthreads scheduler=distrib
- raja
- rempi
- scr
- slate ~cuda
- slepc
- stc
- strumpack ~slate
- sundials
- superlu
- superlu-dist
- sz3
- tasmanian
- 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
- turbine
- umap
- umpire
- variorum
- wannier90
- xyce +mpi +shared +pymi +pymi_static_tpls
# INCLUDED IN ECP DAV CPU
- adios2 # mgard: mgard.tpp:63:48: error: non-constant-expression cannot be narrowed from type 'int' to 'unsigned long' in initializer list [-Wc++11-narrowing]
- ascent
- darshan-runtime
- darshan-util
- faodel
- hdf5
- libcatalyst
- parallel-netcdf
# - paraview # paraview: VTK/ThirdParty/cgns/vtkcgns/src/adfh/ADFH.c:2002:23: error: incompatible function pointer types passing 'herr_t (hid_t, const char *, const H5L_info1_t *, void *)' (aka 'int (long, const char *, const H5L_info1_t *, void *)') to parameter of type 'H5L_iterate2_t' (aka 'int (*)(long, const char *,const H5L_info2_t *, void *)') [-Wincompatible-function-pointer-types]
- py-cinemasci
- sz
- unifyfs
- veloc
# - visit # silo: https://github.com/spack/spack/issues/39538
- vtk-m ~openmp # https://github.com/spack/spack/issues/31830
- zfp
# --
# - alquimia # pflotran: https://github.com/spack/spack/issues/39474
# - dealii # dealii: https://github.com/spack/spack/issues/39482
# - dxt-explorer # r: https://github.com/spack/spack/issues/40257
# - ecp-data-vis-sdk ~cuda ~rocm +adios2 +ascent +cinema +darshan +faodel +hdf5 +paraview +pnetcdf +sz +unifyfs +veloc +visit +vtkm +zfp # embree: CMake Error at CMakeLists.txt:215 (MESSAGE): Unsupported compiler: IntelLLVM; qt: qtbase/src/corelib/global/qendian.h:333:54: error: incomplete type 'std::numeric_limits' used in nested name specifier
# - geopm # geopm issue: https://github.com/spack/spack/issues/38795
# - hpctoolkit # dyninst@12.3.0%gcc: /usr/bin/ld: libiberty/./d-demangle.c:142: undefined reference to `_intel_fast_memcpy'; can't mix intel-tbb@%oneapi with dyninst%gcc
# - mgard +serial +openmp +timing +unstructured ~cuda # mgard: mgard.tpp:63:48: error: non-constant-expression cannot be narrowed from type 'int' to 'unsigned long' in initializer list [-Wc++11-narrowing]
# - openfoam # cgal: https://github.com/spack/spack/issues/39481
# - openpmd-api # mgard: mgard.tpp:63:48: error: non-constant-expression cannot be narrowed from type 'int' to 'unsigned long' in initializer list [-Wc++11-narrowing]
# - swig@4.0.2-fortran # ?
# - upcxx # upcxx: /opt/intel/oneapi/mpi/2021.10.0//libfabric/bin/fi_info: error while loading shared libraries: libfabric.so.1: cannot open shared object file: No such file or directory
# --
# - bricks ~cuda # bricks: /opt/intel/oneapi/compiler/2024.0/bin/sycl-post-link: error while loading shared libraries: libonnxruntime.1.12.22.721.so: cannot open shared object file: No such file or directory
# - pdt # pdt: pdbType.cc:193:21: warning: ISO C++11 does not allow conversion from string literal to 'char *' [-Wwritable-strings]
# - quantum-espresso # quantum-espresso@7.2 /i3fqdx5: warning: <unknown>:0:0: loop not unroll-and-jammed: the optimizer was unable to perform the requested transformation; the transformation might be disabled or specified as part of an unsupported transformation ordering
# - tau +mpi +python +syscall # pdt: pdbType.cc:193:21: warning: ISO C++11 does not allow conversion from string literal to 'char *' [-Wwritable-strings]
# GPU
- amrex +sycl
- tau +mpi +opencl +level_zero ~pdt +syscall # requires libdrm.so to be installed
- upcxx +level_zero
# --
# - hpctoolkit +level_zero # dyninst@12.3.0%gcc: /usr/bin/ld: libiberty/./d-demangle.c:142: undefined reference to `_intel_fast_memcpy'; can't mix intel-tbb@%oneapi with dyninst%gcc
# - warpx compute=sycl # warpx: spack-build-wzp6vvo/_deps/fetchedamrex-src/Src/Base/AMReX_RandomEngine.H:18:10: fatal error: 'oneapi/mkl/rng/device.hpp' file not found
# --
- aml # aml: /opt/intel/oneapi/compiler/2024.0/bin/sycl-post-link: error while loading shared libraries: libonnxruntime.1.12.22.721.so: cannot open shared object file: No such file or directory
- aml +ze # aml: /opt/intel/oneapi/compiler/2024.0/bin/sycl-post-link: error while loading shared libraries: libonnxruntime.1.12.22.721.so: cannot open shared object file: No such file or directory
- arborx +sycl ^kokkos +sycl +openmp cxxstd=17 +examples # kokkos@4.2.00: CMake Error at cmake/Modules/FindTPLONEDPL.cmake:31 (FIND_PACKAGE):
- cabana +sycl ^kokkos +sycl +openmp cxxstd=17 +examples # kokkos@4.2.00: CMake Error at cmake/Modules/FindTPLONEDPL.cmake:31 (FIND_PACKAGE):
- ginkgo +sycl # ginkgo: Could NOT find PAPI (missing: PAPI_LIBRARY PAPI_INCLUDE_DIR sde) (Required is at least version "7.0.1.0") SYCL feature test compile failed! compile output is: CMake Error at /opt/intel/oneapi/compiler/2024.0/lib/cmake/IntelSYCL/IntelSYCLConfig.cmake:282 (SYCL_FEATURE_TEST_EXTRACT): SYCL_FEATURE_TEST_EXTRACT Function invoked with incorrect arguments for
- heffte +sycl # heffte: /opt/intel/oneapi/compiler/2024.0/bin/sycl-post-link: error while loading shared libraries: libonnxruntime.1.12.22.721.so: cannot open shared object file: No such file or directory
- kokkos +sycl +openmp cxxstd=17 +examples # kokkos@4.2.00: CMake Error at cmake/Modules/FindTPLONEDPL.cmake:31 (FIND_PACKAGE):
- kokkos-kernels build_type=Release %oneapi ^kokkos +sycl +openmp cxxstd=17 +examples # kokkos@4.0.00: tpls/desul/include/desul/atomics/Adapt_SYCL.hpp:83:7: error: no template named 'sycl_memory_scope'
- petsc +sycl # kokkos@4.0.00: tpls/desul/include/desul/atomics/Adapt_SYCL.hpp:83:7: error: no template named 'sycl_memory_scope'
# - slate +sycl # blaspp: CMake Error at CMakeLists.txt:313 (find_package): ... set MKL_FOUND to FALSE so package "MKL" is considered to be NOT FOUND.
- sundials +sycl cxxstd=17 +examples-install # sundials@6.6.2 /cakfnxs: CMake: could NOT find MPI_CXX (missing: MPI_CXX_WORKS) (Required is at least version "2.0.0")
- py-scipy
ci:
pipeline-gen:
- build-job:
image: ecpe4s/ubuntu22.04-runner-amd64-oneapi-2024.0.0:2024.01.16b
cdash:
build-group: E4S OneAPI
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