Closed nwolter closed 1 year ago
@mkandes - This is an open source package with a Spack pacakge ready for build testing.
Let's again begin building our spec build script by inspecting the spack info
about the package.
[mkandes@login02 ~]$ spack info abinit
AutotoolsPackage: abinit
Description:
ABINIT is a package whose main program allows one to find the total
energy, charge density and electronic structure of systems made of
electrons and nuclei (molecules and periodic solids) within Density
Functional Theory (DFT), using pseudopotentials and a planewave or
wavelet basis. ABINIT also includes options to optimize the geometry
according to the DFT forces and stresses, or to perform molecular
dynamics simulations using these forces, or to generate dynamical
matrices, Born effective charges, and dielectric tensors, based on
Density-Functional Perturbation Theory, and many more properties.
Excited states can be computed within the Many-Body Perturbation Theory
(the GW approximation and the Bethe-Salpeter equation), and Time-
Dependent Density Functional Theory (for molecules). In addition to the
main ABINIT code, different utility programs are provided.
Homepage: https://www.abinit.org/
Externally Detectable:
False
Tags:
None
Preferred version:
9.4.2 https://www.abinit.org/sites/default/files/packages/abinit-9.4.2.tar.gz
Safe versions:
9.4.2 https://www.abinit.org/sites/default/files/packages/abinit-9.4.2.tar.gz
8.10.3 https://www.abinit.org/sites/default/files/packages/abinit-8.10.3.tar.gz
8.10.2 https://www.abinit.org/sites/default/files/packages/abinit-8.10.2.tar.gz
8.8.2 https://www.abinit.org/sites/default/files/packages/abinit-8.8.2.tar.gz
8.6.3 https://www.abinit.org/sites/default/files/packages/abinit-8.6.3.tar.gz
8.2.2 https://www.abinit.org/sites/default/files/packages/abinit-8.2.2.tar.gz
8.0.8b https://www.abinit.org/sites/default/files/packages/abinit-8.0.8b.tar.gz
Deprecated versions:
None
Variants:
Name [Default] When Allowed values Description
============================== ==== ==================== ================
libxml2 [off] -- on, off Enable libxml2
support, used by
multibinit
mpi [on] -- on, off Builds with MPI
support.
Requires MPI2+
openmp [off] -- on, off Enables OpenMP
threads. Use
threaded FFTW3
optimization-flavor [standard] -- safe, standard, Select the
aggressive optimization
flavor to use.
scalapack [off] -- on, off Enables
scalapack
support.
Requires MPI
wannier90 [off] -- on, off Enables the
Wannier90
library
Installation Phases:
autoreconf configure build install
Build Dependencies:
atompaw fftw-api hdf5 libxc mpi netcdf-fortran wannier90
blas gnuconfig lapack libxml2 netcdf-c scalapack
Link Dependencies:
atompaw fftw-api lapack libxml2 netcdf-c scalapack
blas hdf5 libxc mpi netcdf-fortran wannier90
Run Dependencies:
None
Virtual Packages:
None
[mkandes@login02 ~]$
We should also note the current version available on the system in the older expanse/0.15.4/cpu
Spack instance.
[mkandes@login01 ~]$ module spider abinit
------------------------------------------------------------------------------------------------------------------------------------------------------------------
abinit: abinit/8.10.3-openblas
------------------------------------------------------------------------------------------------------------------------------------------------------------------
You will need to load all module(s) on any one of the lines below before the "abinit/8.10.3-openblas" module is available to load.
cpu/0.15.4 gcc/9.2.0 mvapich2/2.3.6
Help:
ABINIT is a package whose main program allows one to find the total
energy, charge density and electronic structure of systems made of
electrons and nuclei (molecules and periodic solids) within Density
Functional Theory (DFT), using pseudopotentials and a planewave or
wavelet basis. ABINIT also includes options to optimize the geometry
according to the DFT forces and stresses, or to perform molecular
dynamics simulations using these forces, or to generate dynamical
matrices, Born effective charges, and dielectric tensors, based on
Density-Functional Perturbation Theory, and many more properties.
Excited states can be computed within the Many-Body Perturbation Theory
(the GW approximation and the Bethe-Salpeter equation), and Time-
Dependent Density Functional Theory (for molecules). In addition to the
main ABINIT code, different utility programs are provided.
[mkandes@login01 ~]$
Create a spec build script in your shared instance configuration for build tests.
[mkandes@login02 ~]$ cd .spack/0.17.3/cpu/b/etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/
[mkandes@login02 specs]$ ls
elpa@2021.05.001.o24794597.exp-15-01 wannier90@3.1.0.o24775410.exp-15-40
elpa@2021.05.001.o24795000.exp-15-01 wannier90@3.1.0.o24776006.exp-15-01
elpa@2021.05.001.sh wannier90@3.1.0.o24800871.exp-15-02
spark@3.4.0.o22902088.exp-15-02 wannier90@3.1.0.sh
spark@3.4.0.sh
[mkandes@login02 specs]$ cp wannier90@3.1.0.sh abinit@9.4.2.sh
[mkandes@login02 specs]$
And then select the initial spec configuration to run.
[mkandes@login01 ~]$ spack spec -l abinit@9.4.2 % gcc@10.2.0 ~libxml2 +mpi ~openmp +scalapack +wannier90 ^fftw@3.3.10/$(spack find --format '{hash:7}' fftw@3.3.10 % gcc@10.2.0 ~mpi ~openmp) ^netlib-scalapack@2.1.0/$(spack find --format '{hash:7}' netlib-scalapack@2.1.0 % gcc@10.2.0 ^openmpi@4.1.3) ^wannier90@3.1.0/$(spack find --format '{hash:7}' wannier90@3.1.0 % gcc@10.2.0 ^openmpi@4.1.3)
Input spec
--------------------------------
abinit@9.4.2%gcc@10.2.0~libxml2+mpi~openmp+scalapack+wannier90
^fftw@3.3.10%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~mpi~openmp~pfft_patches precision=double,float arch=linux-rocky8-zen2
^netlib-scalapack@2.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo+pic+shared build_type=Release patches=1c9ce5fee1451a08c2de3cc87f446aeda0b818ebbce4ad0d980ddf2f2a0b2dc4,f2baedde688ffe4c20943c334f580eb298e04d6f35c86b90a1f4e8cb7ae344a2 arch=linux-rocky8-zen2
^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2
^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2
^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2
^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2
^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2
^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2
^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2
^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2
^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2
^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2
^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2
^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2
^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2
^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
^wannier90@3.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +shared arch=linux-rocky8-zen2
^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr+ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2
^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2
^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2
^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2
^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2
^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2
^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2
^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2
^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2
^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2
^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2
^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2
^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2
^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
Concretized
--------------------------------
==> Error: abinit@9.4.2%gcc@10.2.0~libxml2+mpi~openmp+scalapack+wannier90 ^fftw@3.3.10%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~mpi~openmp~pfft_patches precision=double,float arch=linux-rocky8-zen2 ^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2 ^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2 ^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2 ^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2 ^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2 ^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2 ^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2 ^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2 ^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2 ^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2 ^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2 ^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2 ^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2 ^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2 ^netlib-scalapack@2.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo+pic+shared build_type=Release patches=1c9ce5fee1451a08c2de3cc87f446aeda0b818ebbce4ad0d980ddf2f2a0b2dc4,f2baedde688ffe4c20943c334f580eb298e04d6f35c86b90a1f4e8cb7ae344a2 arch=linux-rocky8-zen2 ^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2 ^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2 ^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2 ^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr+ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2 ^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2 ^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2 ^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2 ^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2 ^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2 ^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2 ^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2 ^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2 ^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2 ^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2 ^wannier90@3.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +shared arch=linux-rocky8-zen2 ^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2 ^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2 ^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2 ^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2 is unsatisfiable, errors are:
To see full clingo unsat cores, re-run with `spack --show-cores=full`
For full, subset-minimal unsat cores, re-run with `spack --show-cores=minimized
Warning: This may take (up to) hours for some specs
[mkandes@login01 ~]$
But there is a conflict on the first try.
Hmm. It looks like the deployed version of wannier90 may have picked up OpenBLAS with +ilp64
.
^wannier90@3.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +shared arch=linux-rocky8-zen2
^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr+ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2
Yup. This was likely left in by accident. https://github.com/sdsc/spack/commit/56ae69a027390e8f6d80ca45f1f631a266aba598
Performing hotfix within production instance.
. /cm/shared/apps/spack/0.17.3/cpu/b/share/spack/setup-env.sh
[spack_cpu@exp-15-56 openmpi@4.1.3]$ spack find -lvd wannier90
==> 1 installed package
-- linux-rocky8-zen2 / gcc@10.2.0 -------------------------------
wrzoklo wannier90@3.1.0+shared
w4zdqc3 openblas@0.3.18~bignuma~consistent_fpcsr+ilp64+locking+pic+shared threads=none
oq3qvsv openmpi@4.1.3~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm
7rqkdv4 hwloc@2.6.0~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared
ykynzrw libpciaccess@0.16
mgovjpj libxml2@2.9.12~python
zduoj2d libiconv@1.16 libs=shared,static
paz7hxz xz@5.2.5~pic libs=shared,static
ws4iari zlib@1.2.11+optimize+pic+shared
5lhvslt ncurses@6.2~symlinks+termlib abi=none
bimlmtn libevent@2.1.8~openssl
fy2cjdg lustre@2.15.2
ckhyr5e numactl@2.0.14 patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296
dpvrfip pmix@3.2.1~docs+pmi_backwards_compatibility~restful
4kvl3fd slurm@21.08.8~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc
dnpjjuc ucx@1.10.1~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none
xjr3cuj rdma-core@43.0~ipo build_type=RelWithDebInfo
[spack_cpu@exp-15-56 openmpi@4.1.3]$ spack uninstall wannier90@3.1.0/wrzoklo
==> The following packages will be uninstalled:
-- linux-rocky8-zen2 / gcc@10.2.0 -------------------------------
wrzoklo wannier90@3.1.0
==> Do you want to proceed? [y/N] y
==> Successfully uninstalled wannier90@3.1.0%gcc@10.2.0+shared arch=linux-rocky8-zen2/wrzoklo
[spack_cpu@exp-15-56 openmpi@4.1.3]$
Set ~ilp64
in OpenBLAS constraint and re-run spec build script.
[spack_cpu@exp-15-56 openmpi@4.1.3]$ vi wannier90@3.1.0.sh
[spack_cpu@exp-15-56 openmpi@4.1.3]$ sbatch wannier90@3.1.0.sh
Submitted batch job 24815821
[spack_cpu@exp-15-56 openmpi@4.1.3]$ squeue -u $USER
JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON)
24815821 ind-share wannier9 spack_cp R 0:06 1 exp-15-56
24815803 ind-share bash spack_cp R 3:14 1 exp-15-56
[spack_cpu@exp-15-56 openmpi@4.1.3]$
Fixed.
-rw-r--r-- 1 spack_cpu spack 33K Aug 23 19:07 wannier90@3.1.0.o24808571.exp-15-56
-rw-r--r-- 1 spack_cpu spack 2.3K Aug 24 09:17 wannier90@3.1.0.sh
drwxr-sr-x 2 spack_cpu spack 118 Aug 24 09:17 .
-rw-r--r-- 1 spack_cpu spack 33K Aug 24 09:19 wannier90@3.1.0.o24815821.exp-15-56
[spack_cpu@exp-15-56 openmpi@4.1.3]$ less wannier90@3.1.0.o24815821.exp-15-56
[spack_cpu@exp-15-56 openmpi@4.1.3]$ spack find -lvd wannier90
==> 1 installed package
-- linux-rocky8-zen2 / gcc@10.2.0 -------------------------------
4b3fvlj wannier90@3.1.0+shared
fgk2tlu openblas@0.3.18~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none
oq3qvsv openmpi@4.1.3~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm
7rqkdv4 hwloc@2.6.0~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared
ykynzrw libpciaccess@0.16
mgovjpj libxml2@2.9.12~python
zduoj2d libiconv@1.16 libs=shared,static
paz7hxz xz@5.2.5~pic libs=shared,static
ws4iari zlib@1.2.11+optimize+pic+shared
5lhvslt ncurses@6.2~symlinks+termlib abi=none
bimlmtn libevent@2.1.8~openssl
fy2cjdg lustre@2.15.2
ckhyr5e numactl@2.0.14 patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296
dpvrfip pmix@3.2.1~docs+pmi_backwards_compatibility~restful
4kvl3fd slurm@21.08.8~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc
dnpjjuc ucx@1.10.1~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none
xjr3cuj rdma-core@43.0~ipo build_type=RelWithDebInfo
[spack_cpu@exp-15-56 openmpi@4.1.3]$
Previous abinit spec now concretizes.
[mkandes@login02 ~]$ !998
spack spec -l abinit@9.4.2 % gcc@10.2.0 ~libxml2 +mpi ~openmp +scalapack +wannier90 ^fftw@3.3.10/$(spack find --format '{hash:7}' fftw@3.3.10 % gcc@10.2.0 ~mpi ~openmp) ^netlib-scalapack@2.1.0/$(spack find --format '{hash:7}' netlib-scalapack@2.1.0 % gcc@10.2.0 ^openmpi@4.1.3) ^wannier90@3.1.0/$(spack find --format '{hash:7}' wannier90@3.1.0 % gcc@10.2.0 ^openmpi@4.1.3)
Input spec
--------------------------------
abinit@9.4.2%gcc@10.2.0~libxml2+mpi~openmp+scalapack+wannier90
^fftw@3.3.10%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~mpi~openmp~pfft_patches precision=double,float arch=linux-rocky8-zen2
^netlib-scalapack@2.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo+pic+shared build_type=Release patches=1c9ce5fee1451a08c2de3cc87f446aeda0b818ebbce4ad0d980ddf2f2a0b2dc4,f2baedde688ffe4c20943c334f580eb298e04d6f35c86b90a1f4e8cb7ae344a2 arch=linux-rocky8-zen2
^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2
^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2
^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2
^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2
^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2
^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2
^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2
^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2
^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2
^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2
^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2
^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2
^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2
^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
^wannier90@3.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +shared arch=linux-rocky8-zen2
^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2
^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2
^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2
^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2
^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2
^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2
^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2
^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2
^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2
^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2
^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2
^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2
^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2
^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
Concretized
--------------------------------
qznmdw2 abinit@9.4.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~libxml2+mpi~openmp+scalapack+wannier90 optimization-flavor=standard patches=6c7e501a4d957c8506c6bf9d6db2f201bc3ac156ba3e998ef5fcc3cf1b581ad1 arch=linux-rocky8-zen2
2c4dttz ^atompaw@4.1.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=152deb68e20577489faac871c27d92734ad08301a72733dd951f41f3d63d3021 arch=linux-rocky8-zen2
2yb6cx6 ^libxc@5.1.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cuda+shared cuda_arch=none arch=linux-rocky8-zen2
aqkfsad ^perl@5.32.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +cpanm+shared+threads arch=linux-rocky8-zen2
thj4acg ^berkeley-db@18.1.40%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +cxx~docs+stl patches=b231fcc4d5cff05e5c3a4814f6a5af0e9a966428dc2176540d2c05aff41de522 arch=linux-rocky8-zen2
pulggjv ^bzip2@1.0.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~debug~pic+shared arch=linux-rocky8-zen2
bphm3rh ^diffutils@3.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
zduoj2d ^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2
clf6bmr ^gdbm@1.19%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
clxlnwz ^readline@8.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
5lhvslt ^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2
ws4iari ^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2
fgk2tlu ^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2
qogw3ss ^fftw@3.3.10%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~mpi~openmp~pfft_patches precision=double,float arch=linux-rocky8-zen2
2hpbqwg ^hdf5@1.10.7%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cxx~fortran+hl~ipo~java+mpi+shared~szip~threadsafe+tools api=default build_type=RelWithDebInfo arch=linux-rocky8-zen2
vroxb66 ^cmake@3.21.4%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~doc+ncurses~openssl+ownlibs~qt build_type=Release arch=linux-rocky8-zen2
oq3qvsv ^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2
7rqkdv4 ^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2
ykynzrw ^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
mgovjpj ^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2
paz7hxz ^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2
bimlmtn ^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2
fy2cjdg ^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
ckhyr5e ^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2
dpvrfip ^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2
4kvl3fd ^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2
dnpjjuc ^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2
xjr3cuj ^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
qftywfd ^pkgconf@1.8.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
ihrcufv ^netcdf-c@4.8.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~dap~fsync~hdf4~jna+mpi~parallel-netcdf+pic+shared arch=linux-rocky8-zen2
yb23vii ^m4@1.4.19%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +sigsegv patches=9dc5fbd0d5cb1037ab1e6d0ecc74a30df218d0a94bdd5a02759a97f62daca573,bfdffa7c2eb01021d5849b36972c069693654ad826c1a20b53534009a4ec7a89 arch=linux-rocky8-zen2
ig3ykvk ^libsigsegv@2.13%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
rf4ostx ^netcdf-fortran@4.5.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~doc+pic+shared arch=linux-rocky8-zen2
pywku55 ^netlib-scalapack@2.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo+pic+shared build_type=Release patches=1c9ce5fee1451a08c2de3cc87f446aeda0b818ebbce4ad0d980ddf2f2a0b2dc4,f2baedde688ffe4c20943c334f580eb298e04d6f35c86b90a1f4e8cb7ae344a2 arch=linux-rocky8-zen2
4b3fvlj ^wannier90@3.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +shared arch=linux-rocky8-zen2
[mkandes@login02 ~]$
Adding netcdf-c
as final constraint for build spec.
[mkandes@login02 ~]$ spack spec -l abinit@9.4.2 % gcc@10.2.0 ~libxml2 +mpi ~openmp +scalapack +wannier90 ^fftw@3.3.10/$(spack find --format '{hash:7}' fftw@3.3.10 % gcc@10.2.0 ~mpi ~openmp) ^netlib-scalapack@2.1.0/$(spack find --format '{hash:7}' netlib-scalapack@2.1.0 % gcc@10.2.0 ^openmpi@4.1.3) ^netcdf-c@4.8.1/$(spack find --format '{hash:7}' netcdf-c@4.8.1 % gcc@10.2.0 +mpi ^openmpi@4.1.3) ^wannier90@3.1.0/$(spack find --format '{hash:7}' wannier90@3.1.0 % gcc@10.2.0 ^openmpi@4.1.3)
Input spec
--------------------------------
abinit@9.4.2%gcc@10.2.0~libxml2+mpi~openmp+scalapack+wannier90
^fftw@3.3.10%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~mpi~openmp~pfft_patches precision=double,float arch=linux-rocky8-zen2
^netcdf-c@4.8.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~dap~fsync~hdf4~jna+mpi+parallel-netcdf+pic+shared arch=linux-rocky8-zen2
^hdf5@1.10.7%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +cxx+fortran+hl~ipo+java+mpi+shared+szip~threadsafe+tools api=default build_type=RelWithDebInfo arch=linux-rocky8-zen2
^libaec@1.0.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2
^openjdk@11.0.12_7%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2
^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2
^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2
^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2
^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2
^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2
^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2
^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2
^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2
^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2
^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2
^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
^pkgconf@1.8.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^parallel-netcdf@1.12.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~burstbuffer+cxx+fortran+pic+shared arch=linux-rocky8-zen2
^netlib-scalapack@2.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo+pic+shared build_type=Release patches=1c9ce5fee1451a08c2de3cc87f446aeda0b818ebbce4ad0d980ddf2f2a0b2dc4,f2baedde688ffe4c20943c334f580eb298e04d6f35c86b90a1f4e8cb7ae344a2 arch=linux-rocky8-zen2
^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2
^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2
^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2
^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2
^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2
^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2
^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2
^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2
^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2
^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2
^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2
^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2
^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2
^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
^wannier90@3.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +shared arch=linux-rocky8-zen2
^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2
^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2
^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2
^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2
^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2
^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2
^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2
^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2
^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2
^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2
^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2
^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2
^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2
^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
Concretized
--------------------------------
q47zuuw abinit@9.4.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~libxml2+mpi~openmp+scalapack+wannier90 optimization-flavor=standard patches=6c7e501a4d957c8506c6bf9d6db2f201bc3ac156ba3e998ef5fcc3cf1b581ad1 arch=linux-rocky8-zen2
2c4dttz ^atompaw@4.1.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=152deb68e20577489faac871c27d92734ad08301a72733dd951f41f3d63d3021 arch=linux-rocky8-zen2
2yb6cx6 ^libxc@5.1.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cuda+shared cuda_arch=none arch=linux-rocky8-zen2
aqkfsad ^perl@5.32.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +cpanm+shared+threads arch=linux-rocky8-zen2
thj4acg ^berkeley-db@18.1.40%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +cxx~docs+stl patches=b231fcc4d5cff05e5c3a4814f6a5af0e9a966428dc2176540d2c05aff41de522 arch=linux-rocky8-zen2
pulggjv ^bzip2@1.0.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~debug~pic+shared arch=linux-rocky8-zen2
bphm3rh ^diffutils@3.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
zduoj2d ^libiconv@1.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" libs=shared,static arch=linux-rocky8-zen2
clf6bmr ^gdbm@1.19%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
clxlnwz ^readline@8.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
5lhvslt ^ncurses@6.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~symlinks+termlib abi=none arch=linux-rocky8-zen2
ws4iari ^zlib@1.2.11%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +optimize+pic+shared arch=linux-rocky8-zen2
fgk2tlu ^openblas@0.3.18%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none arch=linux-rocky8-zen2
qogw3ss ^fftw@3.3.10%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~mpi~openmp~pfft_patches precision=double,float arch=linux-rocky8-zen2
5o4oibc ^hdf5@1.10.7%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +cxx+fortran+hl~ipo+java+mpi+shared+szip~threadsafe+tools api=default build_type=RelWithDebInfo arch=linux-rocky8-zen2
nqhtzbx ^libaec@1.0.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
ckhyr5e ^numactl@2.0.14%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296 arch=linux-rocky8-zen2
27cv2ps ^openjdk@11.0.12_7%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
oq3qvsv ^openmpi@4.1.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~atomics~cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=none fabrics=ucx schedulers=slurm arch=linux-rocky8-zen2
7rqkdv4 ^hwloc@2.6.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~cairo~cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared arch=linux-rocky8-zen2
ykynzrw ^libpciaccess@0.16%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
mgovjpj ^libxml2@2.9.12%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~python arch=linux-rocky8-zen2
paz7hxz ^xz@5.2.5%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~pic libs=shared,static arch=linux-rocky8-zen2
bimlmtn ^libevent@2.1.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~openssl arch=linux-rocky8-zen2
fy2cjdg ^lustre@2.15.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
dpvrfip ^pmix@3.2.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~docs+pmi_backwards_compatibility~restful arch=linux-rocky8-zen2
4kvl3fd ^slurm@21.08.8%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc arch=linux-rocky8-zen2
dnpjjuc ^ucx@1.10.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~assertions~cm+cma~cuda+dc~debug+dm~gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=none arch=linux-rocky8-zen2
xjr3cuj ^rdma-core@43.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo build_type=RelWithDebInfo arch=linux-rocky8-zen2
qftywfd ^pkgconf@1.8.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" arch=linux-rocky8-zen2
2u4nujb ^netcdf-c@4.8.1%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~dap~fsync~hdf4~jna+mpi+parallel-netcdf+pic+shared arch=linux-rocky8-zen2
njcetkt ^parallel-netcdf@1.12.2%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~burstbuffer+cxx+fortran+pic+shared arch=linux-rocky8-zen2
i35rncs ^netcdf-fortran@4.5.3%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~doc+pic+shared arch=linux-rocky8-zen2
pywku55 ^netlib-scalapack@2.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" ~ipo+pic+shared build_type=Release patches=1c9ce5fee1451a08c2de3cc87f446aeda0b818ebbce4ad0d980ddf2f2a0b2dc4,f2baedde688ffe4c20943c334f580eb298e04d6f35c86b90a1f4e8cb7ae344a2 arch=linux-rocky8-zen2
4b3fvlj ^wannier90@3.1.0%gcc@10.2.0 cflags="-O2 -march=native" cxxflags="-O2 -march=native" fflags="-O2 -march=native" +shared arch=linux-rocky8-zen2
[mkandes@login02 ~]$
Construct spec build script and then run it.
#!/usr/bin/env bash
#SBATCH --job-name=abinit@9.4.2
#SBATCH --account=use300
##SBATCH --reservation=rocky8u7_testing
#SBATCH --partition=ind-shared
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=16
#SBATCH --mem=32G
#SBATCH --time=00:30:00
#SBATCH --output=%x.o%j.%N
declare -xr LOCAL_TIME="$(date +'%Y%m%dT%H%M%S%z')"
declare -xir UNIX_TIME="$(date +'%s')"
declare -xr LOCAL_SCRATCH_DIR="/scratch/${USER}/job_${SLURM_JOB_ID}"
declare -xr TMPDIR="${LOCAL_SCRATCH_DIR}"
declare -xr SYSTEM_NAME='expanse'
declare -xr SPACK_VERSION='0.17.3'
declare -xr SPACK_INSTANCE_NAME='cpu'
declare -xr SPACK_INSTANCE_VERSION='b'
declare -xr SPACK_INSTANCE_DIR="/cm/shared/apps/spack/${SPACK_VERSION}/${SPACK_INSTANCE_NAME}/${SPACK_INSTANCE_VERSION}"
declare -xr SLURM_JOB_SCRIPT="$(scontrol show job ${SLURM_JOB_ID} | awk -F= '/Command=/{print $2}')"
declare -xr SLURM_JOB_MD5SUM="$(md5sum ${SLURM_JOB_SCRIPT})"
declare -xr SCHEDULER_MODULE='slurm'
echo "${UNIX_TIME} ${SLURM_JOB_ID} ${SLURM_JOB_MD5SUM} ${SLURM_JOB_DEPENDENCY}"
echo ""
cat "${SLURM_JOB_SCRIPT}"
module purge
module load "${SCHEDULER_MODULE}"
module list
. "${SPACK_INSTANCE_DIR}/share/spack/setup-env.sh"
shopt -s expand_aliases
source ~/.bashrc
declare -xr SPACK_PACKAGE='abinit@9.4.2'
declare -xr SPACK_COMPILER='gcc@10.2.0'
declare -xr SPACK_VARIANTS='~libxml2 +mpi ~openmp +scalapack +wannier90'
declare -xr SPACK_DEPENDENCIES="^fftw@3.3.10/$(spack find --format '{hash:7}' fftw@3.3.10 % ${SPACK_COMPILER} ~mpi ~openmp) ^netlib-scalapack@2.1.0/$(spack find --format '{hash:7}' netlib-scalapack@2.1.0 % ${SPACK_COMPILER} ^openmpi@4.1.3) ^netcdf-c@4.8.1/$(spack find --format '{hash:7}' netcdf-c@4.8.1 % ${SPACK_COMPILER} +mpi ^openmpi@4.1.3) ^wannier90@3.1.0/$(spack find --format '{hash:7}' wannier90@3.1.0 % ${SPACK_COMPILER} ^openmpi@4.1.3)"
declare -xr SPACK_SPEC="${SPACK_PACKAGE} % ${SPACK_COMPILER} ${SPACK_VARIANTS} ${SPACK_DEPENDENCIES}"
printenv
spack config get compilers
spack config get config
spack config get mirrors
spack config get modules
spack config get packages
spack config get repos
spack config get upstreams
time -p spack spec --long --namespaces --types --reuse "${SPACK_SPEC}"
if [[ "${?}" -ne 0 ]]; then
echo 'ERROR: spack concretization failed.'
exit 1
fi
time -p spack install --jobs "${SLURM_CPUS_PER_TASK}" --fail-fast --yes-to-all --reuse "${SPACK_SPEC}"
if [[ "${?}" -ne 0 ]]; then
echo 'ERROR: spack install failed.'
exit 1
fi
spack module lmod refresh -y
#sbatch --dependency="afterok:${SLURM_JOB_ID}" ''
sleep 30
[mkandes@login02 specs]$ vi abinit@9.4.2.sh
[mkandes@login02 specs]$ pwd
/home/mkandes/.spack/0.17.3/cpu/b/etc/spack/sdsc/expanse/0.17.3/cpu/b/specs
[mkandes@login02 specs]$ sbatch abinit@9.4.2.sh
Submitted batch job 24816025
[mkandes@login02 specs]$ squeue -u $USER
JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON)
24578139_[10-19] compute tar-ilsv mkandes PD 0:00 1 (JobArrayTaskLimit)
24578139_9 compute tar-ilsv mkandes R 15:00:52 1 exp-1-17
24816025 ind-share abinit@9 mkandes R 0:03 1 exp-15-44
[mkandes@login02 specs]$
Build succeeded!
==> Installing abinit-9.4.2-q47zuuw6yvhcbzfgxtyvphv5w5qxm42e
==> No binary for abinit-9.4.2-q47zuuw6yvhcbzfgxtyvphv5w5qxm42e found: installing from source
==> Fetching https://mirror.spack.io/_source-cache/archive/d4/d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc.tar.gz
==> Applied patch /cm/shared/apps/spack/0.17.3/cpu/b/var/spack/repos/builtin/packages/abinit/rm_march_settings_v9.patch
==> abinit: Executing phase: 'autoreconf'
==> abinit: Executing phase: 'configure'
==> abinit: Executing phase: 'build'
==> abinit: Executing phase: 'install'
==> abinit: Successfully installed abinit-9.4.2-q47zuuw6yvhcbzfgxtyvphv5w5qxm42e
Fetch: 4.91s. Build: 18m 24.65s. Total: 18m 29.55s.
[+] /home/mkandes/.spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/abinit-9.4.2-q47zuuw6yvhcbzfgxtyvphv5w5qxm42e
real 1396.79
user 952.51
sys 105.22
==> Regenerating lmod module files
Modified example abinit job from /cm/shared/examples/sdsc/abinit
on Expanse ran successfully.
[mkandes@login01 abinit]$ pwd
/home/mkandes/software/abinit
[mkandes@login01 abinit]$ cat run-abinit.sh
#!/usr/bin/env bash
#SBATCH --job-name=abinit-si-tgw1
#SBATCH --account=use300
#SBATCH --partition=debug
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --cpus-per-task=1
#SBATCH --mem=8G
#SBATCH --time=00:15:00
#SBATCH --output=%x.o%j.%N
module reset
module load gcc/10.2.0
module load openmpi/4.1.3
shopt -s expand_aliases
source ~/.bashrc
module load openmpi/4.1.3-oq3qvsv/gcc/10.2.0/abinit/9.4.2/q47zuuw
module list
export OMP_STACKSIZE='512M'
export OMP_NUM_THREADS=1
printenv
time -p srun --mpi=pmi2 -n "${SLURM_NTASKS}" abinit < tgw1_x.files
[mkandes@login01 abinit]$ ls
14si.pspnc tgw1o_DS1_EIG.nc tgw1o_DS3_SCR
abinit-si-tgw1.o24817369.exp-9-55 tgw1o_DS1_GSR.nc tgw1o_DS4_GW
run-abinit.sh tgw1o_DS1_WFK tgw1o_DS4_GWDIAG
tgw1_1.in tgw1o_DS2_DEN tgw1o_DS4_SGR
tgw1_1.out tgw1o_DS2_EBANDS.agr tgw1o_DS4_SGR_SIGC
tgw1o_DS1_DDB tgw1o_DS2_EIG tgw1o_DS4_SIG
tgw1o_DS1_DEN tgw1o_DS2_EIG.nc tgw1o_DS4_SIGRES.nc
tgw1o_DS1_EBANDS.agr tgw1o_DS2_GSR.nc tgw1o_OUT.nc
tgw1o_DS1_EIG tgw1o_DS2_WFK tgw1_x.files
[mkandes@login01 abinit]$
Resync personal fork of sdsc/spack repo.
[mkandes@login02 mkandes]$ git fetch --tags upstream
remote: Enumerating objects: 28, done.
remote: Counting objects: 100% (28/28), done.
remote: Compressing objects: 100% (15/15), done.
remote: Total 28 (delta 7), reused 26 (delta 5), pack-reused 0
Unpacking objects: 100% (28/28), 25.63 KiB | 14.00 KiB/s, done.
From https://github.com/sdsc/spack
67e74f0e08..0897147105 sdsc-0.17.3 -> upstream/sdsc-0.17.3
[mkandes@login02 mkandes]$ git merge upstream/sdsc-0.17.3
Updating 67e74f0e08..0897147105
Fast-forward
.../wannier90@3.1.0.o24815821.exp-15-56 | 690 +++++++++++++++++++++
.../gcc@10.2.0/openmpi@4.1.3/wannier90@3.1.0.sh | 76 +++
var/spack/repos/sdsc/packages/wannier90/make.sys | 7 +
var/spack/repos/sdsc/packages/wannier90/package.py | 199 ++++++
4 files changed, 972 insertions(+)
create mode 100644 etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/openmpi@4.1.3/wannier90@3.1.0.o24815821.exp-15-56
create mode 100644 etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/openmpi@4.1.3/wannier90@3.1.0.sh
create mode 100644 var/spack/repos/sdsc/packages/wannier90/make.sys
create mode 100644 var/spack/repos/sdsc/packages/wannier90/package.py
[mkandes@login02 mkandes]$ git push
Username for 'https://github.com': mkandes
Password for 'https://mkandes@github.com':
Enumerating objects: 51, done.
Counting objects: 100% (51/51), done.
Delta compression using up to 64 threads
Compressing objects: 100% (20/20), done.
Writing objects: 100% (28/28), 12.30 KiB | 4.10 MiB/s, done.
Total 28 (delta 12), reused 0 (delta 0), pack-reused 0
remote: Resolving deltas: 100% (12/12), completed with 7 local objects.
To https://github.com/mkandes/spack.git
67e74f0e08..0897147105 sdsc-0.17.3 -> sdsc-0.17.3
[mkandes@login02 mkandes]$ pwd
/home/mkandes/software/spack/repos/mkandes
[mkandes@login02 mkandes]$ git log
commit 089714710505385c44bb6cb3e8136d55b6b852ce (HEAD -> sdsc-0.17.3, upstream/sdsc-0.17.3, origin/sdsc-0.17.3, origin/HEAD)
Author: Marty Kandes <mkandes@sdsc.edu>
Date: Thu Aug 24 09:22:42 2023 -0700
Redeploy wannier90@3.1.0 with openblas@0.3.18 ~ilp64
See https://github.com/sdsc/spack/issues/33 for more information.
Create a spec branch off sdsc-0.17.3
deployment (trunk) branch.
[mkandes@login02 mkandes]$ git branch sdsc-0.17.3-gh-33-spec-abinit
[mkandes@login02 mkandes]$ git checkout sdsc-0.17.3-gh-33-spec-abinit
Switched to branch 'sdsc-0.17.3-gh-33-spec-abinit'
[mkandes@login02 mkandes]$ git branch
sdsc-0.17.3
* sdsc-0.17.3-gh-33-spec-abinit
sdsc-0.17.3-gh-46-pkg-spec-wannier90
[mkandes@login02 mkandes]$
Commit spec build script to spec branch and push back to personal fork.
[mkandes@login02 mkandes]$ cd etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/openmpi@4.1.3/
[mkandes@login02 openmpi@4.1.3]$ cp /home/mkandes/.spack/0.17.3/cpu/b/etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/abinit@9.4.2.sh ./
[mkandes@login02 openmpi@4.1.3]$ vi abinit@9.4.2.sh
[mkandes@login02 openmpi@4.1.3]$ vi wannier90@3.1.0.sh
[mkandes@login02 openmpi@4.1.3]$ git add wannier90@3.1.0.sh
[mkandes@login02 openmpi@4.1.3]$ git add abinit@9.4.2.sh
[mkandes@login02 openmpi@4.1.3]$ git status
On branch sdsc-0.17.3-gh-33-spec-abinit
Changes to be committed:
(use "git restore --staged <file>..." to unstage)
new file: abinit@9.4.2.sh
modified: wannier90@3.1.0.sh
It took 5.53 seconds to enumerate untracked files. 'status -uno'
may speed it up, but you have to be careful not to forget to add
new files yourself (see 'git help status').
[mkandes@login02 openmpi@4.1.3]$ git commit
[sdsc-0.17.3-gh-33-spec-abinit 873d6f5d2e] Add abinit@9.4.2 % gcc@10.2.0 ^openmpi@4.1.3 to expanse/0.17.3/cpu/b
2 files changed, 77 insertions(+), 1 deletion(-)
create mode 100644 etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/openmpi@4.1.3/abinit@9.4.2.sh
[mkandes@login02 openmpi@4.1.3]$ git log
commit 873d6f5d2ec79acf562a2c1e578024788b5b4280 (HEAD -> sdsc-0.17.3-gh-33-spec-abinit)
Author: Marty Kandes <mkandes@sdsc.edu>
Date: Thu Aug 24 11:59:22 2023 -0700
Add abinit@9.4.2 % gcc@10.2.0 ^openmpi@4.1.3 to expanse/0.17.3/cpu/b
commit 089714710505385c44bb6cb3e8136d55b6b852ce (upstream/sdsc-0.17.3, origin/sdsc-0.17.3, origin/HEAD, sdsc-0.17.3)
Author: Marty Kandes <mkandes@sdsc.edu>
Date: Thu Aug 24 09:22:42 2023 -0700
Redeploy wannier90@3.1.0 with openblas@0.3.18 ~ilp64
See https://github.com/sdsc/spack/issues/33 for more information.
commit 2b4e0bc03bff7d6741c2d288049932da39ece92e
Author: Marty Kandes <mkandes@sdsc.edu>
Date: Wed Aug 23 19:15:32 2023 -0700
Deploy wannier90@3.1.0 % gcc@10.2.0 ^openmpi@4.1.3 into exp/0.17.3/cpu/b
commit 56ae69a027390e8f6d80ca45f1f631a266aba598
[mkandes@login02 openmpi@4.1.3]$ git push
fatal: The current branch sdsc-0.17.3-gh-33-spec-abinit has no upstream branch.
To push the current branch and set the remote as upstream, use
git push --set-upstream origin sdsc-0.17.3-gh-33-spec-abinit
To have this happen automatically for branches without a tracking
upstream, see 'push.autoSetupRemote' in 'git help config'.
[mkandes@login02 openmpi@4.1.3]$ git push --set-upstream origin sdsc-0.17.3-gh-33-spec-abinit
Enumerating objects: 26, done.
Counting objects: 100% (26/26), done.
Delta compression using up to 64 threads
Compressing objects: 100% (10/10), done.
Writing objects: 100% (14/14), 2.01 KiB | 2.01 MiB/s, done.
Total 14 (delta 6), reused 0 (delta 0), pack-reused 0
remote: Resolving deltas: 100% (6/6), completed with 6 local objects.
remote:
remote: Create a pull request for 'sdsc-0.17.3-gh-33-spec-abinit' on GitHub by visiting:
remote: https://github.com/mkandes/spack/pull/new/sdsc-0.17.3-gh-33-spec-abinit
remote:
To https://github.com/mkandes/spack.git
* [new branch] sdsc-0.17.3-gh-33-spec-abinit -> sdsc-0.17.3-gh-33-spec-abinit
branch 'sdsc-0.17.3-gh-33-spec-abinit' set up to track 'origin/sdsc-0.17.3-gh-33-spec-abinit'.
[mkandes@login02 openmpi@4.1.3]$
Pull request created and merged into sdsc/spack sdsc-0.17.3 deployment branch. https://github.com/sdsc/spack/pull/95
Pull changes into expanse/0.17.3/cpu/b production instance.
[mkandes@login02 ~]$ !900
sudo -u spack_cpu ssh spack_cpu@login.expanse.sdsc.edu
PIN+Yubi:
Welcome to Bright release 9.0
Based on Rocky Linux 8
ID: #000002
--------------------------------------------------------------------------------
WELCOME TO
_______ __ ____ ___ _ _______ ______
/ ____/ |/ // __ \/ | / | / / ___// ____/
/ __/ | // /_/ / /| | / |/ /\__ \/ __/
/ /___ / |/ ____/ ___ |/ /| /___/ / /___
/_____//_/|_/_/ /_/ |_/_/ |_//____/_____/
--------------------------------------------------------------------------------
Use the following commands to adjust your environment:
'module avail' - show available modules
'module add <module>' - adds a module to your environment for this session
'module initadd <module>' - configure module to be loaded at every login
-------------------------------------------------------------------------------
Last login: Wed Aug 23 18:51:59 2023 from 198.202.100.14
[spack_cpu@login02 ~]$ srun --partition=ind-shared --reservation=root_73 --account=use300 --nodes=1 --nodelist=exp-15-56 --ntasks-per-node=1 --cpus-per-task=16 --mem=32G --time=12:00:00 --pty --wait=0 /bin/bash
[spack_cpu@exp-15-56 ~]$ cd /cm/shared/apps/spack/0.17.3/cpu/b/
[spack_cpu@exp-15-56 b]$ ls
bin DEPLOYMENT.md LICENSE-MIT pytest.ini var
CHANGELOG.md etc NOTICE README.md
CONTRIBUTING.md lib opt SECURITY.md
COPYRIGHT LICENSE-APACHE pyproject.toml share
[spack_cpu@exp-15-56 b]$ git stash
No local changes to save
[spack_cpu@exp-15-56 b]$ git pull
remote: Enumerating objects: 15, done.
remote: Counting objects: 100% (15/15), done.
remote: Compressing objects: 100% (5/5), done.
remote: Total 15 (delta 7), reused 13 (delta 6), pack-reused 0
Unpacking objects: 100% (15/15), 2.49 KiB | 182.00 KiB/s, done.
From https://github.com/sdsc/spack
0897147105..c8c44dd1dd sdsc-0.17.3 -> origin/sdsc-0.17.3
Updating 0897147105..c8c44dd1dd
Fast-forward
.../specs/gcc@10.2.0/openmpi@4.1.3/abinit@9.4.2.sh | 76 ++++++++++++++++++++++
.../gcc@10.2.0/openmpi@4.1.3/wannier90@3.1.0.sh | 2 +-
2 files changed, 77 insertions(+), 1 deletion(-)
create mode 100644 etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/openmpi@4.1.3/abinit@9.4.2.sh
[spack_cpu@exp-15-56 b]$ git stash pop
No stash entries found.
[spack_cpu@exp-15-56 b]$ git log
commit c8c44dd1dd31c9b9f64fe530a32597ff1890d39e (HEAD -> sdsc-0.17.3, origin/sdsc-0.17.3, origin/HEAD)
Merge: 0897147105 873d6f5d2e
Author: Marty Kandes <mkandes@sdsc.edu>
Date: Thu Aug 24 12:01:35 2023 -0700
Merge pull request #95 from mkandes/sdsc-0.17.3-gh-33-spec-abinit
Add abinit@9.4.2 % gcc@10.2.0 ^openmpi@4.1.3 to expanse/0.17.3/cpu/b
commit 873d6f5d2ec79acf562a2c1e578024788b5b4280
Author: Marty Kandes <mkandes@sdsc.edu>
Date: Thu Aug 24 11:59:22 2023 -0700
Add abinit@9.4.2 % gcc@10.2.0 ^openmpi@4.1.3 to expanse/0.17.3/cpu/b
commit 089714710505385c44bb6cb3e8136d55b6b852ce
Author: Marty Kandes <mkandes@sdsc.edu>
Date: Thu Aug 24 09:22:42 2023 -0700
Redeploy wannier90@3.1.0 with openblas@0.3.18 ~ilp64
See https://github.com/sdsc/spack/issues/33 for more information.
[spack_cpu@exp-15-56 b]$
Run spec build.
[spack_cpu@exp-15-56 b]$ cd etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/openmpi@4.1.3/
[spack_cpu@exp-15-56 openmpi@4.1.3]$ sbatch abinit@9.4.2.sh
Submitted batch job 24818063
[spack_cpu@exp-15-56 openmpi@4.1.3]$ squeue -u $USER
JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON)
24818063 ind-share abinit@9 spack_cp PD 0:00 1 (None)
24817869 ind-share bash spack_cp R 2:44 1 exp-15-56
[spack_cpu@exp-15-56 openmpi@4.1.3]$ squeue -u $USER
JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON)
24818063 ind-share abinit@9 spack_cp R 0:09 1 exp-15-56
24817869 ind-share bash spack_cp R 2:53 1 exp-15-56
[spack_cpu@exp-15-56 openmpi@4.1.3]$
Build succeeded!
==> Installing abinit-9.4.2-q47zuuw6yvhcbzfgxtyvphv5w5qxm42e
==> No binary for abinit-9.4.2-q47zuuw6yvhcbzfgxtyvphv5w5qxm42e found: installing from source
==> Fetching https://mirror.spack.io/_source-cache/archive/d4/d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc.tar.gz
==> Applied patch /cm/shared/apps/spack/0.17.3/cpu/b/var/spack/repos/builtin/packages/abinit/rm_march_settings_v9.patch
==> abinit: Executing phase: 'autoreconf'
==> abinit: Executing phase: 'configure'
==> abinit: Executing phase: 'build'
==> abinit: Executing phase: 'install'
==> abinit: Successfully installed abinit-9.4.2-q47zuuw6yvhcbzfgxtyvphv5w5qxm42e
Fetch: 0.32s. Build: 7m 5.60s. Total: 7m 5.92s.
[+] /cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/abinit-9.4.2-q47zuuw6yvhcbzfgxtyvphv5w5qxm42e
real 474.42
user 957.77
sys 88.54
==> Regenerating lmod module files
==> OpenFOAM bashrc env: /cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/aocc-3.2.0/openfoam-2106-jz42us227mirxrhqjvojlaut2giuh74j/etc/bashrc
[mkandes@login02 ~]$ module spider abinit/9.4.2
--------------------------------------------------------------------------------------------------------------------------------------
abinit/9.4.2: abinit/9.4.2/q47zuuw
--------------------------------------------------------------------------------------------------------------------------------------
You will need to load all module(s) on any one of the lines below before the "abinit/9.4.2/q47zuuw" module is available to load.
cpu/0.17.3b gcc/10.2.0/npcyll4 openmpi/4.1.3/oq3qvsv
Help:
ABINIT is a package whose main program allows one to find the total
energy, charge density and electronic structure of systems made of
electrons and nuclei (molecules and periodic solids) within Density
Functional Theory (DFT), using pseudopotentials and a planewave or
wavelet basis. ABINIT also includes options to optimize the geometry
according to the DFT forces and stresses, or to perform molecular
dynamics simulations using these forces, or to generate dynamical
matrices, Born effective charges, and dielectric tensors, based on
Density-Functional Perturbation Theory, and many more properties.
Excited states can be computed within the Many-Body Perturbation Theory
(the GW approximation and the Bethe-Salpeter equation), and Time-
Dependent Density Functional Theory (for molecules). In addition to the
main ABINIT code, different utility programs are provided.
[mkandes@login02 ~]$
Re-run test job with production version now deployed.
[mkandes@login02 abinit]$ pwd
/home/mkandes/software/abinit
[mkandes@login02 abinit]$ cat run-abinit.sh
#!/usr/bin/env bash
#SBATCH --job-name=abinit-si-tgw1
#SBATCH --account=use300
#SBATCH --partition=debug
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --cpus-per-task=1
#SBATCH --mem=8G
#SBATCH --time=00:15:00
#SBATCH --output=%x.o%j.%N
module reset
module load gcc/10.2.0
module load openmpi/4.1.3
module load abinit/9.4.2/q47zuuw
module list
export OMP_STACKSIZE='512M'
export OMP_NUM_THREADS=1
printenv
time -p srun --mpi=pmi2 -n "${SLURM_NTASKS}" abinit < tgw1_x.files
[mkandes@login02 abinit]$ sbatch run-abinit.sh
Submitted batch job 24818333
[mkandes@login02 abinit]$ vi run-abinit.sh
[mkandes@login02 abinit]$ squeue -u $USER
JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON)
24578139_[10-19] compute tar-ilsv mkandes PD 0:00 1 (JobArrayTaskLimit)
24578139_9 compute tar-ilsv mkandes R 17:49:56 1 exp-1-17
[mkandes@login02 abinit]$ ls
14si.pspnc tgw1_1.out tgw1o_DS1_EIG.nc tgw1o_DS2_EIG tgw1o_DS4_GW tgw1o_DS4_SIGRES.nc
abinit-si-tgw1.o24817369.exp-9-55 tgw1o_DS1_DDB tgw1o_DS1_GSR.nc tgw1o_DS2_EIG.nc tgw1o_DS4_GWDIAG tgw1o_OUT.nc
abinit-si-tgw1.o24818333.exp-9-55 tgw1o_DS1_DEN tgw1o_DS1_WFK tgw1o_DS2_GSR.nc tgw1o_DS4_SGR tgw1_x.files
run-abinit.sh tgw1o_DS1_EBANDS.agr tgw1o_DS2_DEN tgw1o_DS2_WFK tgw1o_DS4_SGR_SIGC
tgw1_1.in tgw1o_DS1_EIG tgw1o_DS2_EBANDS.agr tgw1o_DS3_SCR tgw1o_DS4_SIG
[mkandes@login02 abinit]$
Success!
Commit standard out from spec build job for the record.
[spack_cpu@exp-15-56 openmpi@4.1.3]$ git add abinit@9.4.2.o24818063.exp-15-56
[spack_cpu@exp-15-56 openmpi@4.1.3]$ git commit
[sdsc-0.17.3 bccf259f4f] Deploy abinit@9.4.2 % gcc@10.2.0 ^openmpi@4.1.3 into exp/0.17.3/cpu/b
1 file changed, 761 insertions(+)
create mode 100644 etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/openmpi@4.1.3/abinit@9.4.2.o24818063.exp-15-56
[spack_cpu@exp-15-56 openmpi@4.1.3]$ git push
Username for 'https://github.com': mkandes
Password for 'https://mkandes@github.com':
Enumerating objects: 24, done.
Counting objects: 100% (24/24), done.
Delta compression using up to 128 threads
Compressing objects: 100% (9/9), done.
Writing objects: 100% (13/13), 11.36 KiB | 11.36 MiB/s, done.
Total 13 (delta 5), reused 0 (delta 0), pack-reused 0
remote: Resolving deltas: 100% (5/5), completed with 5 local objects.
To https://github.com/sdsc/spack.git
c8c44dd1dd..bccf259f4f sdsc-0.17.3 -> sdsc-0.17.3
[spack_cpu@exp-15-56 openmpi@4.1.3]$
Missing Abinit in 0.17.3 software stack This is one of our example applications, /cm/shared/exapmles/sdsc