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base: HPCE:main
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HPCE:main HPCE:refactoring_16.10.2024 HPCE:add_cmatrix HPCE:rhel7
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compare: HPCE:refactoring_16.10.2024
Branches Tags
HPCE:main HPCE:refactoring_16.10.2024 HPCE:add_cmatrix HPCE:rhel7

7 Commits
main ... refactorin

Author SHA1 Message Date
germann_e
6be5cc9bf3 ADD: rhel8 envs 2024-10-29 17:13:11 +01:00
germann_e
f79914510c ADD: mfem missing package 2024-10-18 10:10:22 +02:00
germann_e
d0ffbe7e22 FIX: Gams version 2024-10-17 14:03:49 +02:00
germann_e
3e5a3fbfaa ADD: Gams package 2024-10-17 13:56:01 +02:00
germann_e
9333abe017 FIX: remove relative paths for include_concrete (fails) 2024-10-17 13:43:54 +02:00
germann_e
f21f6a807d FIX: remove old system paths 2024-10-17 11:17:18 +02:00
germann_e
b59c02ee5a FIX: move spack-psi bye one folder 2024-10-16 15:41:34 +02:00
52 changed files with 344 additions and 947 deletions
Expand all files Collapse all files

17
.gitea/workflows/ippl_gh_merlin7.yml
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@ -1,17 +0,0 @@
name: IPPL GH Merlin7 Scheduler
run-name: IPPL GH Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch GH GPU script
run: |
chmod +x .gitea/workflows/sbatch/ippl_gh.sbatch
sbatch .gitea/workflows/sbatch/ippl_gh.sbatch

17
.gitea/workflows/ippl_gpu_merlin7.yml
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@ -1,17 +0,0 @@
name: IPPL GPU Merlin7 Scheduler
run-name: IPPL GPU Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch A100 GPU script
run: |
chmod +x .gitea/workflows/sbatch/ippl_gpu.sbatch
sbatch .gitea/workflows/sbatch/ippl_gpu.sbatch

17
.gitea/workflows/opal-x_gh_merlin7.yml
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@ -1,17 +0,0 @@
name: OPAL-X GH Merlin7 Scheduler
run-name: OPAL-X GH Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch GH GPU script
run: |
chmod +x .gitea/workflows/sbatch/opal-x_gh.sbatch
sbatch .gitea/workflows/sbatch/opal-x_gh.sbatch

17
.gitea/workflows/opal-x_gpu_merlin7.yml
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@ -1,17 +0,0 @@
name: OPAL-X-GPU Merlin7 Scheduler
run-name: OPAL-X-GPU Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch A100 GPU script
run: |
chmod +x .gitea/workflows/sbatch/opal-x_gpu.sbatch
sbatch .gitea/workflows/sbatch/opal-x_gpu.sbatch

17
.gitea/workflows/q-e_cpu_merlin7.yml
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@ -1,17 +0,0 @@
name: QE-CPU Merlin7 Scheduler
run-name: QE-CPU Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch CPU script
run: |
chmod +x .gitea/workflows/sbatch/q-e_cpu.sbatch
sbatch .gitea/workflows/sbatch/q-e_cpu.sbatch

17
.gitea/workflows/q-e_gh_merlin7.yml
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@ -1,17 +0,0 @@
name: QE-GH Merlin7 Scheduler
run-name: QE-GH Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch GH GPU script
run: |
chmod +x .gitea/workflows/sbatch/q-e_gh.sbatch
sbatch .gitea/workflows/sbatch/q-e_gh.sbatch

17
.gitea/workflows/q-e_gpu_merlin7.yml
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@ -1,17 +0,0 @@
name: QE-GPU Merlin7 Scheduler
run-name: QE-GPU Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch A100 GPU script
run: |
chmod +x .gitea/workflows/sbatch/q-e_gpu.sbatch
sbatch .gitea/workflows/sbatch/q-e_gpu.sbatch

31
.gitea/workflows/sbatch/ippl_gh.sbatch
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@ -1,31 +0,0 @@
#!/bin/bash
#SBATCH --job-name="ippl-scheduled-GH-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=gh-daily
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=tgmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module purge
module use Spack unstable
module load gcc/13.2.0 openmpi/5.0.3-3lmi-GH200-gpu
module load boost/1.82.0-3ns6 fftw/3.3.10 gnutls/3.8.3 googletest/1.14.0 gsl/2.7.1 h5hut/2.0.0rc7 openblas/0.3.26 cmake/3.31.4-u2nm
git clone https://github.com/IPPL-framework/ippl.git
cd ippl
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DKokkos_ARCH_HOPPER90=ON -DCMAKE_CXX_STANDARD=20 -DIPPL_ENABLE_FFT=ON -DIPPL_ENABLE_TESTS=ON -DUSE_ALTERNATIVE_VARIANT=ON -DIPPL_ENABLE_SOLVERS=ON -DIPPL_ENABLE_ALPINE=True -DIPPL_PLATFORMS=cuda ..
make -j 16

30
.gitea/workflows/sbatch/ippl_gpu.sbatch
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@ -1,30 +0,0 @@
#!/bin/bash
#SBATCH --job-name="ippl-scheduled-A100-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=a100-daily
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=tgmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module use Spack unstable
module load gcc/13.2.0 openmpi/4.1.6-57rc-A100-gpu
module load boost/1.82.0-e7gp fftw/3.3.10 gnutls/3.8.3 googletest/1.14.0 gsl/2.8 h5hut/2.0.0rc7 openblas/0.3.26-omp cmake/3.31.6-oe7u
git clone https://github.com/IPPL-framework/ippl.git
cd ippl
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DKokkos_ARCH_AMPERE80=ON -DCMAKE_CXX_STANDARD=20 -DIPPL_ENABLE_FFT=ON -DIPPL_ENABLE_TESTS=ON -DUSE_ALTERNATIVE_VARIANT=ON -DIPPL_ENABLE_SOLVERS=ON -DIPPL_ENABLE_ALPINE=True -DIPPL_PLATFORMS=cuda ..
make -j 16

32
.gitea/workflows/sbatch/opal-x_gh.sbatch
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@ -1,32 +0,0 @@
#!/bin/bash
#SBATCH --job-name="opal-x-scheduled-GH-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=gh-daily
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=tgmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module purge
module use Spack unstable
module load gcc/13.2.0 openmpi/5.0.3-3lmi-GH200-gpu
module load boost/1.82.0-3ns6 fftw/3.3.10 gnutls/3.8.3 googletest/1.14.0 gsl/2.7.1 h5hut/2.0.0rc7 openblas/0.3.26 cmake/3.31.4-u2nm
git clone https://gitlab.psi.ch/OPAL/opal-x/src.git opal-x
cd opal-x
./gen_OPALrevision
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DKokkos_ARCH_HOPPER90=ON -DCMAKE_CXX_STANDARD=20 -DIPPL_ENABLE_FFT=ON -DIPPL_ENABLE_TESTS=OFF -DUSE_ALTERNATIVE_VARIANT=ON -DIPPL_ENABLE_SOLVERS=ON -DIPPL_ENABLE_ALPINE=True -DIPPL_PLATFORMS=cuda ..
make -j 16

31
.gitea/workflows/sbatch/opal-x_gpu.sbatch
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@ -1,31 +0,0 @@
#!/bin/bash
#SBATCH --job-name="opal-x-scheduled-A100-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=a100-daily
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=tgmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module use Spack unstable
module load gcc/13.2.0 openmpi/4.1.6-57rc-A100-gpu
module load boost/1.82.0-e7gp fftw/3.3.10 gnutls/3.8.3 googletest/1.14.0 gsl/2.8 h5hut/2.0.0rc7 openblas/0.3.26-omp cmake/3.31.6-oe7u
git clone https://gitlab.psi.ch/OPAL/opal-x/src.git opal-x
cd opal-x
./gen_OPALrevision
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DKokkos_ARCH_AMPERE80=ON -DCMAKE_CXX_STANDARD=20 -DIPPL_ENABLE_FFT=ON -DIPPL_ENABLE_TESTS=OFF -DIPPL_ENABLE_SOLVERS=ON -DIPPL_ENABLE_ALPINE=True -DIPPL_PLATFORMS=cuda ..
make -j 16

25
.gitea/workflows/sbatch/q-e_cpu.sbatch
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@ -1,25 +0,0 @@
#!/bin/bash
#SBATCH --job-name="qe-scheduled-CPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=daily
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=tmerlin7
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module use Spack unstable
module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u
git clone https://gitlab.com/QEF/q-e.git
cd q-e
mkdir build
cd build
cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make -j 16

27
.gitea/workflows/sbatch/q-e_gh.sbatch
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@ -1,27 +0,0 @@
#!/bin/bash
#SBATCH --job-name="qe-scheduled-GH-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=gh-daily
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=tgmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module use Spack unstable
module load nvhpc/25.3 openmpi/5.0.7-e3bf-GH200-gpu fftw/3.3.10-sfpw-omp hdf5/develop-2.0-ztvo nvpl-blas/0.4.0.1-3zpg nvpl-lapack/0.3.0-ymy5 netlib-scalapack/2.2.2-qrhq cmake/3.31.6-5dl7
module load git/2.42.0-y4e4
git clone https://gitlab.com/QEF/q-e.git
cd q-e
mkdir build
cd build
cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make -j 16

25
.gitea/workflows/sbatch/q-e_gpu.sbatch
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@ -1,25 +0,0 @@
#!/bin/bash
#SBATCH --job-name="qe-scheduled-A100-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=a100-daily
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=tgmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module use Spack unstable
module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu fftw/3.3.10.6-qbxu-omp hdf5/develop-2.0-rjgu netlib-scalapack/2.2.2-3hgw cmake/3.31.6-oe7u
git clone https://gitlab.com/QEF/q-e.git
cd q-e
mkdir build
cd build
cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make -j 16

32
.gitlab-ci.yml Normal file
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@ -0,0 +1,32 @@
stages: [build_test]
variables:
GIT_STRATEGY: clone
MAX_JOB_NB: 4
SPACK_BRANCH: develop
SPACK_PCKG: ffbidx
SPACK_PCKG_VERSION: main
SPACK_REPO: https://github.com/spack/spack.git
build_test:
tags:
- merlin
stage: build_test
script:
- git clone ${SPACK_REPO} -b ${SPACK_BRANCH}
- . "./spack/share/spack/setup-env.sh"
- source /opt/psi/config/profile.bash
- module load git-lfs
- spack clean -a # Make sure spack doesn't have any caches left
- rm -rf /scratch/${USER}/spack-dev/${SPACK_PCKG} # Remove previous packages
- spack uninstall -Ray
- SPACK_PCKG_LOWERCASE=$(echo "${SPACK_PCKG,,}")
- if [[ "$SPACK_PCKG_LOWERCASE" == "hiqsimulator" ]]; then
- SPACK_PCKG_LOWERCASE="py-$SPACK_PCKG_LOWERCASE"
- fi
- spack env activate --without-view env/$(spack arch -o)/${SPACK_PCKG_LOWERCASE}
- spack develop --path /scratch/\$user/spack-dev/${SPACK_PCKG} --force ${SPACK_PCKG_LOWERCASE}@${SPACK_PCKG_VERSION}
- spack install -j ${MAX_JOB_NB}
- spack load
# - JOB_ID=$(sbatch --parsable ../test/run.slurm)
# - cat slurm-${JOB_ID}.out

2
README.md
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@ -2,7 +2,7 @@
[Official Spack documentation](https://spack.readthedocs.io/en/latest/) [Official Spack documentation](https://spack.readthedocs.io/en/latest/)
## How to use on Merlin systems (Merlin6/Merlin7/Ra) ## How to use on Merlin systems (Merlin6/Merlin7)
Load the spack module Load the spack module

6
env/rhel7/x86_64/admin/stable/spack.yaml vendored
View File

@ -14,17 +14,13 @@ spack:
- opal@master/l4dkgyf - opal@master/l4dkgyf
include: include:
- $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
include_concrete: - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:
default: default:
roots: roots:
tcl: $spack/opt/spack/stable/modulefiles tcl: $spack/opt/spack/stable/modulefiles
lmod:
core_compilers:
- gcc@=4.8.5
specs: specs:
- matrix: - matrix:
- [$compilers] - [$compilers]

7
env/rhel7/x86_64/admin/testing/spack.yaml vendored
View File

@ -1,3 +1,4 @@
---
spack: spack:
concretizer: concretizer:
unify: false unify: false
@ -8,14 +9,12 @@ spack:
padded_length: 256 padded_length: 256
include: include:
- $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
#include_concrete: - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
#- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/testing
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:
default: default:
roots: roots:
tcl: $spack/opt/spack/testing/modulefiles tcl: $spack/opt/spack/testing/modulefiles
specs: specs: []
- opencv
view: false view: false

2
env/rhel7/x86_64/admin/unstable/spack.lock vendored
View File

File diff suppressed because one or more lines are too long

6
env/rhel7/x86_64/admin/unstable/spack.yaml vendored
View File

@ -12,7 +12,6 @@ spack:
- ffbidx@main/vyjua6z - ffbidx@main/vyjua6z
- sratoolkit@3.1.1/2szh2jy - sratoolkit@3.1.1/2szh2jy
- star@2.7.11a/icumpki - star@2.7.11a/icumpki
- opencv@4.10.0/7fjszca
- gcc_12.3.0_openmpi: - gcc_12.3.0_openmpi:
- cp2k@2024.1/2bayb45 # ~cuda - cp2k@2024.1/2bayb45 # ~cuda
- cp2k@2024.1/exkrpix # +cuda - cp2k@2024.1/exkrpix # +cuda
@ -23,14 +22,13 @@ spack:
- gromacs@2024.1/pi5t2pp # ~cuda - gromacs@2024.1/pi5t2pp # ~cuda
include: include:
- $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
include_concrete: - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/unstable
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:
default: default:
roots: roots:
lmod: $spack/opt/spack/unstable/modulefiles tcl: $spack/opt/spack/unstable/modulefiles
specs: specs:
- matrix: - matrix:
- [$gcc_12.3.0] - [$gcc_12.3.0]

6
env/rhel7/x86_64/sysconfigs/packages.yaml vendored
View File

@ -69,6 +69,8 @@ packages:
require: '%gcc' require: '%gcc'
freetype: freetype:
require: '%gcc@4.8.5' require: '%gcc@4.8.5'
gams:
require: '%gcc@4.8.5'
gawk: gawk:
require: '%gcc@4.8.5' require: '%gcc@4.8.5'
gcc: gcc:
@ -145,7 +147,7 @@ packages:
libxml2: libxml2:
require: '%gcc@4.8.5' require: '%gcc@4.8.5'
libxpm: libxpm:
require: '%gcc' require: '%gcc@4.8.5'
libxt: libxt:
require: '%gcc' require: '%gcc'
m4: m4:
@ -169,7 +171,7 @@ packages:
prefix: /usr prefix: /usr
openmpi: openmpi:
require: require:
- spec: schedulers=slurm fabrics=auto +internal-pmix +cxx +cuda +legacylaunchers - spec: schedulers=slurm fabrics=auto pmi-interface=pmi2 +cxx +cuda +legacylaunchers
- spec: '+cxx_exceptions' - spec: '+cxx_exceptions'
when: '%gcc' when: '%gcc'
openssh: openssh:

4
env/rhel7/x86_64/users/stable/spack.yaml vendored
View File

@ -3,14 +3,12 @@ spack:
unify: false unify: false
include: include:
- $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml - $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
- $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/compilers.yaml
include_concrete: include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable - /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
specs: [] specs: []
upstreams: upstreams:
stable: stable:
install_tree: >- install_tree: >-
$spack/opt/spack/stable $spack/opt/spack/stable
repos:
- $spack/../user/$user/spack-repo
view: false view: false

5
env/rhel7/x86_64/users/unstable/spack.yaml vendored
View File

@ -3,17 +3,14 @@ spack:
unify: false unify: false
include: include:
- $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml - $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
- $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/compilers.yaml
include_concrete: include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable - /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/unstable - /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/unstable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/unstable
specs: [] specs: []
upstreams: upstreams:
stable: stable:
install_tree: $spack/opt/spack/stable install_tree: $spack/opt/spack/stable
unstable: unstable:
install_tree: $spack/opt/spack/unstable install_tree: $spack/opt/spack/unstable
repos:
- $spack/../user/$user/spack-repo
view: false view: false

5
env/rhel8/x86_64/admin/stable/spack.yaml vendored
View File

@ -13,9 +13,8 @@ spack:
- gcc_12.3.0_openmpi: - gcc_12.3.0_openmpi:
- opal@master/l4dkgyf - opal@master/l4dkgyf
include: include:
- $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
include_concrete: - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:

5
env/rhel8/x86_64/admin/testing/spack.yaml vendored
View File

@ -8,9 +8,8 @@ spack:
# Strongly adviced to avoid problems with buildcaches # Strongly adviced to avoid problems with buildcaches
padded_length: 256 padded_length: 256
include: include:
- $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
include_concrete: - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/testing
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:

3
env/rhel8/x86_64/admin/unstable/spack.yaml vendored
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@ -22,8 +22,7 @@ spack:
- gromacs@2024.1/pi5t2pp # ~cuda - gromacs@2024.1/pi5t2pp # ~cuda
include: include:
- $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/packages.yaml
include_concrete: - $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/compilers.yaml
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/unstable
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:

2
env/rhel8/x86_64/sysconfigs/packages.yaml vendored
View File

@ -166,7 +166,7 @@ packages:
require: '%gcc' require: '%gcc'
openmpi: openmpi:
require: require:
- spec: schedulers=slurm fabrics=auto pmi-interface=pmi2 +cxx +cuda +legacylaunchers - spec: schedulers=slurm fabrics=auto pmi-interface=pmix +cxx +cuda +legacylaunchers
- spec: '+cxx_exceptions' - spec: '+cxx_exceptions'
when: '%gcc' when: '%gcc'
openssh: openssh:

4
env/rhel8/x86_64/users/stable/spack.yaml vendored
View File

@ -3,14 +3,12 @@ spack:
unify: false unify: false
include: include:
- $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/packages.yaml - $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/packages.yaml
- $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/compilers.yaml
include_concrete: include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable - /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
specs: [] specs: []
upstreams: upstreams:
stable: stable:
install_tree: >- install_tree: >-
$spack/opt/spack/stable $spack/opt/spack/stable
repos:
- $spack/../user/$user/spack-repo
view: false view: false

5
env/rhel8/x86_64/users/unstable/spack.yaml vendored
View File

@ -3,17 +3,14 @@ spack:
unify: false unify: false
include: include:
- $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/packages.yaml - $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/packages.yaml
- $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/compilers.yaml
include_concrete: include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable - /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/unstable - /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/unstable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/unstable
specs: [] specs: []
upstreams: upstreams:
stable: stable:
install_tree: $spack/opt/spack/stable install_tree: $spack/opt/spack/stable
unstable: unstable:
install_tree: $spack/opt/spack/unstable install_tree: $spack/opt/spack/unstable
repos:
- $spack/../user/$user/spack-repo
view: false view: false

2
env/sles15/aarch64/admin/stable/spack.lock vendored
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34
env/sles15/aarch64/admin/stable/spack.yaml vendored
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@ -6,40 +6,20 @@ spack:
install_tree: install_tree:
root: $spack/opt/spack/stable root: $spack/opt/spack/stable
definitions: definitions:
- compilers: - gcc_12.3_mpich:
- gcc@13.2.0 - relion@4.0.1/ve5sish #+cuda
- gcc@7.5.0
- gcc@=12.3
- nvhpc@24.3
- cce@17.0.0
include: include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:
default: default:
roots: roots:
lmod: $spack/opt/spack/stable/modulefiles tcl: $spack/opt/spack/stable/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: pmix
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmix
OMPI_MCA_mtl_ofi_disable_hmem: 'true'
openmpi@main:
environment:
set:
SLURM_MPI_TYPE: pmix
FI_HMEM_CUDA_USE_DMABUF: '1'
OMPI_MCA_coll: '^han'
core_compilers:
- gcc@=7.5.0
specs: specs:
- matrix: - matrix:
- [$compilers] - [$gcc_12.3_mpich]
- ['%gcc@7.5.0'] - ['%gcc@12.3']
- [^cray-mpich]
view: false view: false

49
env/sles15/aarch64/admin/testing/spack.yaml vendored
View File

@ -1,12 +1,6 @@
spack: spack:
concretizer: concretizer:
unify: when_possible unify: false
targets:
granularity: microarchitectures
reuse:
from:
- type: local
- type: external
config: config:
install_tree: install_tree:
root: $spack/opt/spack/testing root: $spack/opt/spack/testing
@ -14,49 +8,12 @@ spack:
padded_length: 256 padded_length: 256
include: include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:
default: default:
roots: roots:
lmod: $spack/opt/spack/testing/modulefiles tcl: $spack/opt/spack/testing/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: pmix
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmix
OMPI_MCA_mtl_ofi_disable_hmem: 'true'
openmpi@main:
environment:
set:
SLURM_MPI_TYPE: pmix
FI_HMEM_CUDA_USE_DMABUF: '1'
OMPI_MCA_coll: '^han'
packages:
# overwrite any existing compiler
'cce:':
buildable: true
'gcc:':
buildable: true
'nvhpc:':
buildable: true
specs: [] specs: []
view: false view: false
compilers:
- compiler:
spec: gcc@=7.5.0
paths:
cc: /usr/bin/gcc
cxx: /usr/bin/g++
f77: /usr/bin/gfortran
fc: /usr/bin/gfortran
flags: {}
operating_system: sles15
target: aarch64
modules: []
environment: {}
extra_rpaths: []

2
env/sles15/aarch64/admin/unstable/spack.lock vendored
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132
env/sles15/aarch64/admin/unstable/spack.yaml vendored
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@ -5,81 +5,41 @@ spack:
install_tree: install_tree:
root: $spack/opt/spack/unstable root: $spack/opt/spack/unstable
definitions: definitions:
- compilers_gcc_7.5.0:
- gcc@13.2.0
- gcc@7.5.0
- gcc@=12.3
- gcc@14.2.0/tln2ck4
- nvhpc@24.3
- cce@17.0.0
- compilers_gcc_13.2.0:
- nvhpc@24.11/6wi4jhx
- gcc_7.5.0: - gcc_7.5.0:
- ffbidx@main/3xig2i - visit@3.3.3/fo37wwb
- gcc_13.2.0: - gcc_12.3:
- dssp@2.3.0/xfc2pth - fastqc@0.12.1/eyuqqvf
- gcc_14.2.0: - ffbidx@main/lfacuhw
- osu-micro-benchmarks@7.5/mit3iil - star@2.7.11a/gdgr2ea
- osu-micro-benchmarks@7.5/6ycu464 - sratoolkit@3.1.1/7oqp6a3
- aws-ofi-nccl@1.13.0/nz3b3yk - gcc_12.3_mpich:
- cp2k@2024.1/2jesise #~cuda
- cp2k@2024.1/zqm5fme #+cuda
- quantum-espresso@7.3.1/n6mulig #~cuda
- opal@2024.1.0/mhg3mdx
- py-alphafold@2.3.2/xkw7tfm #+cuda
- gcc_12.3_openmpi: - gcc_12.3_openmpi:
- gromacs@2024.1/x33hfjx - gromacs@2024.1/3n7qspb #+cuda
- cp2k@2024.3/m3eow6e #+cuda - nvhpc_23.9_openmpi:
- relion@4.0.1/rudfcxt - quantum-espresso@7.3.1/le35al7 #+cuda
- relion@5.0.0/oyf4n7i
- gcc_12.3_cray_mpich:
- relion@5.0.0/wk4d62r
- gcc_13.2_openmpi:
- opal-x@fixSolverUnits/ttg7vdz
- gcc_14.2_openmpi:
- py-torchvision@0.20.1/ysfcgu5
- py-torchaudio@2.5.1/trrglyu
- nvhpc_24.11_openmpi:
- quantum-espresso@7.4/oed4w6w #+cuda +mpigpu hdf5=parallel
- quantum-espresso@7.3.1/d5wpqzw
include: include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:
default: default:
roots: roots:
lmod: $spack/opt/spack/unstable/modulefiles tcl: $spack/opt/spack/unstable/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: pmix
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmix
openmpi@main:
environment:
set:
SLURM_MPI_TYPE: pmix
FI_HMEM_CUDA_USE_DMABUF: '1'
OMPI_MCA_coll: '^han'
core_compilers:
- gcc@=7.5.0
specs: specs:
- matrix:
- [$compilers_gcc_7.5.0]
- ['%gcc@7.5.0']
- matrix:
- [$compilers_gcc_13.2.0]
- ['%gcc@13.2.0']
- matrix: - matrix:
- [$gcc_7.5.0] - [$gcc_7.5.0]
- ['%gcc@7.5.0'] - ['%gcc@7.5.0']
- matrix: - matrix:
- [$gcc_13.2.0] - [$gcc_12.3]
- ['%gcc@13.2.0'] - ['%gcc@12.3']
- matrix: - matrix:
- [$gcc_14.2.0] - [$gcc_12.3_mpich]
- ['%gcc@14.2.0']
- matrix:
- [$gcc_12.3_cray_mpich]
- ['%gcc@12.3'] - ['%gcc@12.3']
- [^cray-mpich] - [^cray-mpich]
- matrix: - matrix:
@ -87,55 +47,7 @@ spack:
- ['%gcc@12.3'] - ['%gcc@12.3']
- [^openmpi] - [^openmpi]
- matrix: - matrix:
- [$gcc_13.2_openmpi] - [$nvhpc_23.9_openmpi]
- ['%gcc@13.2'] - ['%nvhpc@23.9']
- [^openmpi]
- matrix:
- [$gcc_14.2_openmpi]
- ['%gcc@14.2']
- [^openmpi]
- matrix:
- [$nvhpc_24.11_openmpi]
- ['%nvhpc@24.11']
- [^openmpi] - [^openmpi]
view: false view: false
compilers:
- compiler:
spec: gcc@=14.2.0
paths:
cc: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-7.5.0/gcc-14.2.0-tln2ck4lolcipi2fj2klu5dei3oac4sv/bin/gcc
cxx: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-7.5.0/gcc-14.2.0-tln2ck4lolcipi2fj2klu5dei3oac4sv/bin/g++
f77: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-7.5.0/gcc-14.2.0-tln2ck4lolcipi2fj2klu5dei3oac4sv/bin/gfortran
fc: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-7.5.0/gcc-14.2.0-tln2ck4lolcipi2fj2klu5dei3oac4sv/bin/gfortran
flags: {}
operating_system: sles15
target: aarch64
modules: []
environment: {}
extra_rpaths: []
- compiler:
spec: gcc@=7.5.0
paths:
cc: /usr/bin/gcc
cxx: /usr/bin/g++
f77: /usr/bin/gfortran
fc: /usr/bin/gfortran
flags: {}
operating_system: sles15
target: aarch64
modules: []
environment: {}
extra_rpaths: []
- compiler:
spec: gcc@=12.3.0
paths:
cc: /usr/bin/gcc-12
cxx: /usr/bin/g++-12
f77: /usr/bin/gfortran-12
fc: /usr/bin/gfortran-12
flags: {}
operating_system: sles15
target: aarch64
modules: []
environment: {}
extra_rpaths: []

63
env/sles15/aarch64/sysconfigs/compilers.yaml vendored
View File

@ -1,31 +1,64 @@
compilers: compilers:
- compiler: - compiler:
spec: gcc@=13.2.0 spec: cce@=17.0.0
paths: paths:
cc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-sles15-aarch64/gcc-7.5.0/gcc-13.2.0-a3pki4ocu2ipqupkaf6ghg6hry4pkxg3/bin/gcc cc: cc
cxx: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-sles15-aarch64/gcc-7.5.0/gcc-13.2.0-a3pki4ocu2ipqupkaf6ghg6hry4pkxg3/bin/g++ cxx: CC
f77: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-sles15-aarch64/gcc-7.5.0/gcc-13.2.0-a3pki4ocu2ipqupkaf6ghg6hry4pkxg3/bin/gfortran f77: ftn
fc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-sles15-aarch64/gcc-7.5.0/gcc-13.2.0-a3pki4ocu2ipqupkaf6ghg6hry4pkxg3/bin/gfortran fc: ftn
flags: {} flags: {}
operating_system: sles15 operating_system: sles15
target: aarch64 target: aarch64
modules: modules:
- libfabric/1.22.0 - libfabric/1.15.2.0
- PrgEnv-cray/8.5.0
- cce/17.0.0
environment: {} environment: {}
extra_rpaths: [] extra_rpaths: []
- compiler: - compiler:
spec: nvhpc@=24.11 spec: gcc@=12.3
paths: paths:
cc: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/Linux_aarch64/24.11/compilers/bin/nvc cc: /usr/bin/gcc-12
cxx: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/Linux_aarch64/24.11/compilers/bin/nvc++ cxx: /usr/bin/g++-12
f77: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/Linux_aarch64/24.11/compilers/bin/nvfortran f77: /usr/bin/gfortran-12
fc: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/Linux_aarch64/24.11/compilers/bin/nvfortran fc: /usr/bin/gfortran-12
flags: {} flags: {}
operating_system: sles15 operating_system: sles15
target: aarch64 target: aarch64
modules: modules:
- libfabric/1.22.0 - libfabric/1.15.2.0
- /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/modulefiles/nvhpc-nompi/24.11 - PrgEnv-gnu/8.5.0
- gcc-native/12.3
environment: {} environment: {}
extra_rpaths: extra_rpaths: []
- /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/Linux_aarch64/24.11/math_libs/lib64/stubs - compiler:
spec: gcc@=7.5.0
paths:
cc: /usr/bin/gcc
cxx: /usr/bin/g++
f77: /usr/bin/gfortran
fc: /usr/bin/gfortran
flags: {}
operating_system: sles15
target: aarch64
modules:
- libfabric/1.15.2.0
environment: {}
extra_rpaths: []
- compiler:
spec: nvhpc@=24.3
paths:
cc: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvc
cxx: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvc++
f77: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvfortran
fc: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvfortran
flags: {}
operating_system: sles15
target: aarch64
modules:
- libfabric/1.15.2.0
- nvhpc-nompi/24.3
environment:
prepend_path:
LD_LIBRARY_PATH: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/math_libs/lib64/stubs
extra_rpaths: []

162
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@ -1,24 +1,17 @@
packages: packages:
all: all:
compiler: [gcc, nvhpc, cce] compiler: [gcc@12.3, cce, nvhpc]
prefer:
- spec: '^openmpi'
when: '^mpi'
- spec: '^openblas'
when: '%gcc ^blas'
- spec: '^netlib-scalapack'
when: '+scalapack'
providers: providers:
blas: [openblas, nvhpc, nvpl-blas] blas: [cray-libsci, openblas, nvhpc]
lapack: [openblas, nvhpc, nvpl-lapack] lapack: [cray-libsci, openblas, nvhpc]
mpi: [openmpi, cray-mpich] mpi: [cray-mpich, openmpi]
pkgconfig: [pkg-config] pkgconfig: [pkg-config]
scalapack: [netlib-scalapack] scalapack: [cray-libsci]
require: require:
- spec: "os=sles15" - spec: "os=sles15"
- spec: "target=aarch64" - spec: "target=aarch64"
when: "%gcc" when: "%gcc"
- spec: "target=neoverse_v2" - spec: "target=zen3"
when: "%nvhpc" when: "%nvhpc"
# Grace Hopper arch # Grace Hopper arch
variants: variants:
@ -26,25 +19,11 @@ packages:
berkeley-db: berkeley-db:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
boost: boost:
require: '%gcc' require: '%gcc@7.5.0'
cassini-headers:
require: '@main'
ca-certificates-mozilla: ca-certificates-mozilla:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
cce: cairo:
externals: require: '%gcc@7.5.0'
- modules:
- libfabric/1.22.0
- PrgEnv-cray/8.5.0
- cce/17.0.0
spec: cce@=17.0.0
extra_attributes:
compilers:
c: cc
cxx: CC
fortran: ftn
operating_system: sles15
target: aarch64
cmake: cmake:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
coreutils: coreutils:
@ -64,12 +43,10 @@ packages:
buildable: false buildable: false
externals: externals:
- modules: - modules:
- PrgEnv-cce
- cray-mpich - cray-mpich
prefix: /opt/cray/pe/mpich/8.1.28/ofi/cray/17.0 prefix: /opt/cray/pe/mpich/8.1.28/ofi/cray/17.0
spec: cray-mpich@8.1.28%cce@17.0.0 spec: cray-mpich@8.1.28%cce@17.0.0
- modules: - modules:
- PrgEnv-gnu
- cray-mpich - cray-mpich
prefix: /opt/cray/pe/mpich/8.1.28/ofi/gnu/12.3 prefix: /opt/cray/pe/mpich/8.1.28/ofi/gnu/12.3
spec: cray-mpich@8.1.28%gcc@12.3 spec: cray-mpich@8.1.28%gcc@12.3
@ -82,26 +59,15 @@ packages:
spec: cray-pmi@6.1.13%gcc spec: cray-pmi@6.1.13%gcc
cuda: cuda:
prefer: prefer:
- spec: '@12.8.0' - spec: '@12.2.0'
require: '@12.2.0:' require: '@12.2.0:'
externals: externals:
- modules: - modules:
- nvhpc-nompi/24.3 - nvhpc-nompi/24.3
prefix: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/cuda prefix: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/cuda
spec: cuda@12.2.0%nvhpc@24.3 spec: cuda@12.2.0%nvhpc@24.3
extra_attributes:
environment:
prepend_path:
LD_LIBRARY_PATH: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/math_libs/lib64/stubs
curl: curl:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
cxi-driver:
require: '@main'
egl:
buildable: False
externals:
- spec: egl@1.5.0
prefix: /usr/
expat: expat:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
fftw: fftw:
@ -121,61 +87,53 @@ packages:
gawk: gawk:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
gcc: gcc:
externals: require: '%gcc@7.5.0'
- prefix: /usr
spec: gcc@7.5.0
extra_attributes:
compilers:
c: /usr/bin/gcc
cxx: /usr/bin/g++
fortran: /usr/bin/gfortran
operating_system: sles15
target: aarch64
modules:
- libfabric/1.22.0
- prefix: /usr
spec: gcc@=12.3
extra_attributes:
compilers:
c: /usr/bin/gcc-12
cxx: /usr/bin/g++-12
fortran: /usr/bin/gfortran-12
operating_system: sles15
target: aarch64
modules:
- libfabric/1.22.0
- PrgEnv-gnu/8.5.0
- gcc-native/12.3
gdbm: gdbm:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
gettext: gettext:
require: '%gcc@7.5.0' externals:
- prefix: /usr
spec: 'gettext@0.20.2'
git: git:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
gmake: gmake:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
groff: groff:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
gtkplus:
require: 'default_library=shared,static'
hdf5:
prefer:
- spec: '~mpi'
externals:
- modules:
- cray-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5/1.12.2.9/crayclang/17.0
spec: hdf5@1.12.2+cxx+fortran+hl~mpi+shared~szip~threadsafe%cce@17.0.0
- modules:
- cray-parallel-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/crayclang/17.0
spec: hdf5@1.12.2+cxx+fortran+hl+mpi+shared~szip~threadsafe%cce@17.0.0
- modules:
- cray-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5/1.12.2.9/gnu/12.3
spec: hdf5@1.12.2+cxx+fortran+hl~mpi+shared~szip~threadsafe%gcc@12.3
- modules:
- cray-parallel-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/gnu/12.3
spec: hdf5@1.12.2+cxx+fortran+hl+mpi+shared~szip~threadsafe%gcc@12.3
libbsd: libbsd:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
libcxi:
require: '@main'
libevent: libevent:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
# Crayism # Crayism
libfabric: libfabric:
buildable: true
require: '@main+cuda+uring fabrics=cxi,sockets,tcp,udp,xpmem'
externals:
- modules:
- libfabric/1.22.0
prefix: /opt/cray/libfabric/1.22.0
spec: libfabric@1.22.0
libfuse:
buildable: false buildable: false
externals: externals:
- prefix: /usr - modules:
spec: libfuse@2.9.7 - libfabric/1.15.2.0
prefix: /opt/cray/libfabric/1.15.2.0
spec: libfabric@1.15.2.0
libiconv: libiconv:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
libidn2: libidn2:
@ -186,11 +144,6 @@ packages:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
libsigsegv: libsigsegv:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
librsvg:
buildable: false
externals:
- prefix: /usr
spec: librsvg@2.48.0
libtool: libtool:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
libxml2: libxml2:
@ -240,17 +193,9 @@ packages:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
nvhpc: nvhpc:
externals: externals:
- prefix: /opt/nvidia/hpc_sdk - modules:
- nvhpc-nompi/24.3
spec: nvhpc@24.3 spec: nvhpc@24.3
extra_attributes:
compilers:
c: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvc
cxx: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvc++
fortran: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvfortran
operating_system: sles15
modules: nvhpc-nompi/24.3
extra_rpaths:
- /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/math_libs/lib64/stubs
opal: opal:
require: require:
- spec: '%gcc' - spec: '%gcc'
@ -266,10 +211,10 @@ packages:
spec: openldap@2.4.46 spec: openldap@2.4.46
openmpi: openmpi:
require: require:
- spec: "schedulers=slurm fabrics=ofi,xpmem +cuda +internal-pmix" - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cxx_exceptions +cuda +legacylaunchers'
when: "@5.0.0:" when: '%gcc'
- spec: "schedulers=slurm fabrics=ofi,xpmem +cxx +cuda +legacylaunchers" - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cuda +legacylaunchers'
when: "@:5.0.0" when: '%nvhpc'
openssh: openssh:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
openssl: openssl:
@ -293,19 +238,13 @@ packages:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
pkgconf: pkgconf:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
pmix:
require: '+munge'
py-fypp: py-fypp:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
python: python:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
# QE is unable to find out cray-libsci
quantum-espresso: quantum-espresso:
require: require: ~scalapack ^openblas
- spec: "^nvpl-blas ^nvpl-lapack"
when: "%nvhpc"
conflict:
- spec: '^acfl'
when: '%nvhpc'
rdma-core: rdma-core:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
readline: readline:
@ -330,10 +269,9 @@ packages:
xpmem: xpmem:
buildable: false buildable: false
externals: externals:
- spec: xpmem@2.9.6-1.1 - modules:
prefix: /usr
modules:
- xpmem/2.9.6-1.1_20240511212657__g087dc11fc19d - xpmem/2.9.6-1.1_20240511212657__g087dc11fc19d
spec: xpmem@2.9.6-1.1
xxhash: xxhash:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
xz: xz:

3
env/sles15/aarch64/users/stable/spack.yaml vendored
View File

@ -3,12 +3,11 @@ spack:
unify: false unify: false
include: include:
- $spack/../spack-psi/env/sles15/aarch64/sysconfigs/packages.yaml - $spack/../spack-psi/env/sles15/aarch64/sysconfigs/packages.yaml
- $spack/../spack-psi/env/sles15/aarch64/sysconfigs/compilers.yaml
include_concrete: include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable - /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
specs: [] specs: []
upstreams: upstreams:
stable: stable:
install_tree: $spack/opt/spack/stable install_tree: $spack/opt/spack/stable
repos:
- $spack/../user/$user/spack-repo
view: false view: false

3
env/sles15/aarch64/users/unstable/spack.yaml vendored
View File

@ -3,6 +3,7 @@ spack:
unify: false unify: false
include: include:
- $spack/../spack-psi/env/sles15/aarch64/sysconfigs/packages.yaml - $spack/../spack-psi/env/sles15/aarch64/sysconfigs/packages.yaml
- $spack/../spack-psi/env/sles15/aarch64/sysconfigs/compilers.yaml
include_concrete: include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable - /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/unstable - /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/unstable
@ -12,6 +13,4 @@ spack:
install_tree: $spack/opt/spack/stable install_tree: $spack/opt/spack/stable
unstable: unstable:
install_tree: $spack/opt/spack/unstable install_tree: $spack/opt/spack/unstable
repos:
- $spack/../user/$user/spack-repo
view: false view: false

2
env/sles15/x86_64/admin/stable/spack.lock vendored
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32
env/sles15/x86_64/admin/stable/spack.yaml vendored
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@ -6,46 +6,20 @@ spack:
install_tree: install_tree:
root: $spack/opt/spack/stable root: $spack/opt/spack/stable
definitions: definitions:
- compilers:
- gcc@7.5.0
- gcc@=12.3.0
- intel-oneapi-compilers@=2024.1.0
- intel-oneapi-compilers@=2022.1.0
- gcc@=13.2.0
- nvhpc@23.9
- cce@17.0.0
- gcc_7.5.0: - gcc_7.5.0:
- fpart@1.6.0/di4akxx - fpart@1.6.0/di4akxx
- gcc_12.3_mpich: - gcc_12.3_mpich:
- relion@4.0.1/ve5sish #+cuda - relion@4.0.1/ve5sish #+cuda
- gcc_13.2_openmpi:
- opal-x@fixSolverUnits/q4ulqv3 #+cuda cuda_arch=80
include: include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:
default: default:
roots: roots:
lmod: $spack/opt/spack/stable/modulefiles tcl: $spack/opt/spack/stable/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: 'pmix'
LD_LIBRARY_PATH: '/opt/cray/libfabric/1.22.0/lib64'
openmpi:
environment:
set:
SLURM_MPI_TYPE: 'pmix'
OMPI_MCA_mtl_ofi_disable_hmem: 'true'
specs: specs:
- matrix:
- [$compilers]
- ['%gcc@7.5.0']
- matrix: - matrix:
- [$gcc_7.5.0] - [$gcc_7.5.0]
- ['%gcc@7.5.0'] - ['%gcc@7.5.0']
@ -53,8 +27,4 @@ spack:
- [$gcc_12.3_mpich] - [$gcc_12.3_mpich]
- ['%gcc@12.3'] - ['%gcc@12.3']
- [^cray-mpich] - [^cray-mpich]
- matrix:
- [$gcc_13.2_openmpi]
- ['%gcc@13.2']
- [^openmpi]
view: false view: false

19
env/sles15/x86_64/admin/testing/spack.yaml vendored
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@ -8,25 +8,12 @@ spack:
padded_length: 256 padded_length: 256
include: include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
include_concrete: - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/testing
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:
default: default:
roots: roots:
lmod: $spack/opt/spack/testing/modulefiles tcl: $spack/opt/spack/testing/modulefiles
lmod: specs: []
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: pmix
LD_LIBRARY_PATH: /opt/cray/libfabric/1.22.0/lib64
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmix
OMPI_MCA_mtl_ofi_disable_hmem: 'true'
specs:
-
view: false view: false

2
env/sles15/x86_64/admin/unstable/spack.lock vendored
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52
env/sles15/x86_64/admin/unstable/spack.yaml vendored
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@ -5,91 +5,45 @@ spack:
install_tree: install_tree:
root: $spack/opt/spack/unstable root: $spack/opt/spack/unstable
definitions: definitions:
- compilers:
- gcc@7.5.0
- gcc@9.5.0/ow3yhui
- gcc@=12.3
- intel-oneapi-compilers@=2024.1.0
- intel-oneapi-compilers@=2022.1.0
- gcc@=13.2.0 arch=linux-sles15-x86_64
- nvhpc@23.9
- cce@17.0.0
- gcc_7.5.0: - gcc_7.5.0:
- fpart@1.6.0/di4akxx
- visit@3.3.3/fo37wwb - visit@3.3.3/fo37wwb
- gcc_12.3: - gcc_12.3:
- fastqc@0.12.1/eyuqqvf - fastqc@0.12.1/eyuqqvf
- ffbidx@main/lfacuhw - ffbidx@main/lfacuhw
- star@2.7.11a/gdgr2ea - star@2.7.11a/gdgr2ea
- sratoolkit@3.1.1/7oqp6a3 - sratoolkit@3.1.1/7oqp6a3
- gcc_13.2:
- dmtcp@3.0.0/e76t6c5
- gams@49.1/vztjqs4
- gcc_13.2_openmpi:
- opal-x@fixSolverUnits/q4ulqv3 #+cuda cuda_arch=80
- gcc_12.3_mpich: - gcc_12.3_mpich:
- cp2k@2024.1/2jesise #~cuda - cp2k@2024.1/2jesise #~cuda
- cp2k@2024.1/zqm5fme #+cuda - cp2k@2024.1/zqm5fme #+cuda
- relion@4.0.1/ve5sish
- quantum-espresso@7.3.1/n6mulig #~cuda - quantum-espresso@7.3.1/n6mulig #~cuda
- opal@2024.1.0/mhg3mdx - opal@2024.1.0/mhg3mdx
- py-alphafold@2.3.2/xkw7tfm #+cuda - py-alphafold@2.3.2/xkw7tfm #+cuda
- sundials@7.0.0/xxysszi #sundials@7.0.0+ARKODE+CVODE+CVODES+IDA+IDAS+KINSOL+cuda+examples+examples-install~f2003~fcmix~ginkgo~hypre~int64~ipo~klu~kokkos~kokkos-kernels~lapack~magma~monitoring+mpi+openmp~petsc~profiling~pthread~raja~rocm+shared+static~superlu-dist~superlu-mt~sycl~trilinos build_system=cmake build_type=Release cstd=99 cuda_arch=80 cxxstd=14 generator=make logging-level=2 precision=double
- gcc_9.5.0_openmpi:
- q-e-sirius@develop-ristretto/bb4v7wz
- gcc_12.3_openmpi: - gcc_12.3_openmpi:
- gromacs@2024.1/3n7qspb #+cuda - gromacs@2024.1/3n7qspb #+cuda
- hdf5@1.14.3/wqcdnm7 #+mpi ^openmpi@5.0.3%gcc@12.3
- intel_2021.6.0: - intel_2021.6.0:
- hdf5@1.14.3/yrxkczx - openmpi@4.1.6/eqhrgv5
- nvhpc_23.9_openmpi: - nvhpc_23.9_openmpi:
- quantum-espresso@7.3.1/le35al7 #+cuda - quantum-espresso@7.3.1/le35al7 #+cuda
include: include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
include_concrete: - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/unstable
mirrors: mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:
default: default:
roots: roots:
lmod: $spack/opt/spack/unstable/modulefiles tcl: $spack/opt/spack/unstable/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: 'pmix'
LD_LIBRARY_PATH: /opt/cray/libfabric/1.22.0/lib64
openmpi:
environment:
set:
SLURM_MPI_TYPE: 'pmix'
OMPI_MCA_mtl_ofi_disable_hmem: 'true'
specs: specs:
- matrix:
- [$compilers]
- ['%gcc@7.5.0']
- matrix: - matrix:
- [$gcc_7.5.0] - [$gcc_7.5.0]
- ['%gcc@7.5.0'] - ['%gcc@7.5.0']
- matrix: - matrix:
- [$gcc_12.3] - [$gcc_12.3]
- ['%gcc@12.3'] - ['%gcc@12.3']
- matrix:
- [$gcc_13.2]
- ['%gcc@13.2']
- matrix:
- [$gcc_13.2_openmpi]
- ['%gcc@13.2']
- [^openmpi]
- matrix: - matrix:
- [$gcc_12.3_mpich] - [$gcc_12.3_mpich]
- ['%gcc@12.3'] - ['%gcc@12.3']
- [^cray-mpich] - [^cray-mpich]
- matrix:
- [$gcc_9.5.0_openmpi]
- ['%gcc@9.5.0']
- [^openmpi]
- matrix: - matrix:
- [$gcc_12.3_openmpi] - [$gcc_12.3_openmpi]
- ['%gcc@12.3'] - ['%gcc@12.3']

109
env/sles15/x86_64/sysconfigs/compilers.yaml vendored
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@ -1,57 +1,92 @@
compilers: compilers:
- compiler: - compiler:
spec: intel@=2021.6.0 spec: cce@=17.0.0
paths: paths:
cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-bf6lcbnmvgeb57jaihsfu22xlbgmmqe7/compiler/2022.1.0/linux/bin/intel64/icc cc: cc
cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-bf6lcbnmvgeb57jaihsfu22xlbgmmqe7/compiler/2022.1.0/linux/bin/intel64/icpc cxx: CC
f77: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-bf6lcbnmvgeb57jaihsfu22xlbgmmqe7/compiler/2022.1.0/linux/bin/intel64/ifort f77: ftn
fc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-bf6lcbnmvgeb57jaihsfu22xlbgmmqe7/compiler/2022.1.0/linux/bin/intel64/ifort fc: ftn
flags: {} flags: {}
operating_system: sles15 operating_system: sles15
target: x86_64 target: x86_64
modules: modules:
- libfabric/1.22.0 - libfabric/1.15.2.0
- PrgEnv-cray/8.5.0
- cce/17.0.0
environment: {}
extra_rpaths: []
- compiler:
spec: gcc@=12.3
paths:
cc: /usr/bin/gcc-12
cxx: /usr/bin/g++-12
f77: /usr/bin/gfortran-12
fc: /usr/bin/gfortran-12
flags: {}
operating_system: sles15
target: x86_64
modules:
- libfabric/1.15.2.0
- PrgEnv-gnu/8.5.0
- gcc-native/12.3
environment: {}
extra_rpaths: []
- compiler:
spec: gcc@=7.5.0
paths:
cc: /usr/bin/gcc
cxx: /usr/bin/g++
f77: /usr/bin/gfortran
fc: /usr/bin/gfortran
flags: {}
operating_system: sles15
target: x86_64
modules:
- libfabric/1.15.2.0
environment: {}
extra_rpaths: []
- compiler:
spec: nvhpc@=23.9
paths:
cc: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvc
cxx: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvc++
f77: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvfortran
fc: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvfortran
flags: {}
operating_system: sles15
target: x86_64
modules:
- nvhpc-nompi/23.9
- libfabric/1.15.2.0
environment:
prepend_path:
LD_LIBRARY_PATH: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/math_libs/lib64/stubs
extra_rpaths: []
- compiler:
spec: intel@=2021.6.0
paths:
cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/icc
cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/icpc
f77: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/ifort
fc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/ifort
flags: {}
operating_system: sles15
target: x86_64
modules:
- libfabric/1.15.2.0
environment: {} environment: {}
extra_rpaths: [] extra_rpaths: []
- compiler: - compiler:
spec: oneapi@=2022.1.0 spec: oneapi@=2022.1.0
paths: paths:
cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-bf6lcbnmvgeb57jaihsfu22xlbgmmqe7/compiler/2022.1.0/linux/bin/icx cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/icx
cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-bf6lcbnmvgeb57jaihsfu22xlbgmmqe7/compiler/2022.1.0/linux/bin/icpx cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/icpx
f77: null f77: null
fc: null fc: null
flags: {} flags: {}
operating_system: sles15 operating_system: sles15
target: x86_64 target: x86_64
modules: modules:
- libfabric/1.22.0 - libfabric/1.15.2.0
environment: {}
extra_rpaths: []
- compiler:
spec: gcc@=13.2.0
paths:
cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/gcc-13.2.0-2k3w3v2u5u6bfnoxl5rgnnna4on3lku7/bin/gcc
cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/gcc-13.2.0-2k3w3v2u5u6bfnoxl5rgnnna4on3lku7/bin/g++
f77: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/gcc-13.2.0-2k3w3v2u5u6bfnoxl5rgnnna4on3lku7/bin/gfortran
fc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/gcc-13.2.0-2k3w3v2u5u6bfnoxl5rgnnna4on3lku7/bin/gfortran
flags: {}
operating_system: sles15
target: x86_64
modules:
- libfabric/1.22.0
environment: {}
extra_rpaths: []
- compiler:
spec: gcc@=9.5.0
paths:
cc: /afs/psi.ch/sys/spack/0.23.0/opt/spack/unstable/linux-sles15-x86_64/gcc-7.5.0/gcc-9.5.0-ow3yhuibzp7u753hyh5xngfgegxgijxp/bin/gcc
cxx: /afs/psi.ch/sys/spack/0.23.0/opt/spack/unstable/linux-sles15-x86_64/gcc-7.5.0/gcc-9.5.0-ow3yhuibzp7u753hyh5xngfgegxgijxp/bin/g++
f77: /afs/psi.ch/sys/spack/0.23.0/opt/spack/unstable/linux-sles15-x86_64/gcc-7.5.0/gcc-9.5.0-ow3yhuibzp7u753hyh5xngfgegxgijxp/bin/gfortran
fc: /afs/psi.ch/sys/spack/0.23.0/opt/spack/unstable/linux-sles15-x86_64/gcc-7.5.0/gcc-9.5.0-ow3yhuibzp7u753hyh5xngfgegxgijxp/bin/gfortran
flags: {}
operating_system: sles15
target: x86_64
modules:
- libfabric/1.22.0
environment: {} environment: {}
extra_rpaths: [] extra_rpaths: []

118
env/sles15/x86_64/sysconfigs/packages.yaml vendored
View File

@ -1,13 +1,10 @@
packages: packages:
all: all:
compiler: [gcc, nvhpc, cce] compiler: [gcc@12.3, cce, nvhpc]
prefer:
- spec: '^openmpi'
when: '^mpi'
providers: providers:
blas: [openblas, nvhpc, cray-libsci] blas: [cray-libsci, openblas, nvhpc]
lapack: [openblas, nvhpc, cray-libsci] lapack: [cray-libsci, openblas, nvhpc]
mpi: [openmpi, cray-mpich] mpi: [cray-mpich, openmpi]
pkgconfig: [pkg-config] pkgconfig: [pkg-config]
scalapack: [cray-libsci] scalapack: [cray-libsci]
require: require:
@ -16,6 +13,7 @@ packages:
when: "%gcc" when: "%gcc"
- spec: "target=zen3" - spec: "target=zen3"
when: "%nvhpc" when: "%nvhpc"
# Grace Hopper arch
variants: variants:
- cuda_arch=80 - cuda_arch=80
autoconf: autoconf:
@ -28,26 +26,10 @@ packages:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
ca-certificates-mozilla: ca-certificates-mozilla:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
cce:
externals:
- modules:
- libfabric/1.22.0
- PrgEnv-cray/8.5.0
- cce/17.0.0
spec: cce@=17.0.0
extra_attributes:
compilers:
c: cc
cxx: CC
fortran: ftn
operating_system: sles15
target: x86_64
cairo: cairo:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
cassini-headers:
require: '@main'
cmake: cmake:
require: '%gcc' require: '%gcc@7.5.0'
coreutils: coreutils:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
cray-libsci: cray-libsci:
@ -81,7 +63,7 @@ packages:
spec: cray-pmi@6.1.13%gcc spec: cray-pmi@6.1.13%gcc
cuda: cuda:
prefer: prefer:
- spec: '@12.8.0' - spec: '@12.2.0'
require: '@12.2.0:' require: '@12.2.0:'
externals: externals:
- modules: - modules:
@ -90,8 +72,6 @@ packages:
spec: cuda@12.2.0%nvhpc@23.9 spec: cuda@12.2.0%nvhpc@23.9
curl: curl:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
cxi-driver:
require: '@main'
expat: expat:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
fftw: fftw:
@ -111,31 +91,7 @@ packages:
gawk: gawk:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
gcc: gcc:
externals: require: '%gcc@7.5.0'
- prefix: /usr
spec: gcc@7.5.0
extra_attributes:
compilers:
c: /usr/bin/gcc
cxx: /usr/bin/g++
fortran: /usr/bin/gfortran
operating_system: sles15
target: x86_64
modules:
- libfabric/1.22.0
- prefix: /usr
spec: gcc@=12.3
extra_attributes:
compilers:
c: /usr/bin/gcc-12
cxx: /usr/bin/g++-12
fortran: /usr/bin/gfortran-12
operating_system: sles15
target: x86_64
modules:
- libfabric/1.22.0
- PrgEnv-gnu/8.5.0
- gcc-native/12.3
gdbm: gdbm:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
gettext: gettext:
@ -150,21 +106,38 @@ packages:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
gtkplus: gtkplus:
require: 'default_library=shared,static' require: 'default_library=shared,static'
hdf5:
prefer:
- spec: '~mpi'
externals:
- modules:
- cray-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5/1.12.2.9/crayclang/17.0
spec: hdf5@1.12.2+cxx+fortran+hl~mpi+shared~szip~threadsafe%cce@17.0.0
- modules:
- cray-parallel-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/crayclang/17.0
spec: hdf5@1.12.2+cxx+fortran+hl+mpi+shared~szip~threadsafe%cce@17.0.0
- modules:
- cray-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5/1.12.2.9/gnu/12.3
spec: hdf5@1.12.2+cxx+fortran+hl~mpi+shared~szip~threadsafe%gcc@12.3
- modules:
- cray-parallel-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/gnu/12.3
spec: hdf5@1.12.2+cxx+fortran+hl+mpi+shared~szip~threadsafe%gcc@12.3
libbsd: libbsd:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
libcxi:
require: '@main'
libevent: libevent:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
# Crayism # Crayism
libfabric: libfabric:
buildable: true buildable: false
require: '@main+cuda+uring fabrics=cxi,sockets,tcp,udp,xpmem'
externals: externals:
- modules: - modules:
- libfabric/1.22.0 - libfabric/1.15.2.0
prefix: /opt/cray/libfabric/1.22.0 prefix: /opt/cray/libfabric/1.15.2.0
spec: libfabric@1.22.0 spec: libfabric@1.15.2.0
libiconv: libiconv:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
libidn2: libidn2:
@ -224,18 +197,9 @@ packages:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
nvhpc: nvhpc:
externals: externals:
- spec: nvhpc@23.9 - modules:
prefix: /opt/nvidia/hpc_sdk - nvhpc-nompi/23.9
extra_attributes: spec: nvhpc@23.9
compilers:
c: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvc
cxx: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvc++
fortran: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvfortran
operating_system: sles15
modules: nvhpc-nompi/23.9
environment:
prepend_path:
LD_LIBRARY_PATH: '/opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/23.9/math_libs/lib64/stubs'
opal: opal:
require: require:
- spec: '%gcc' - spec: '%gcc'
@ -251,10 +215,11 @@ packages:
spec: openldap@2.4.46 spec: openldap@2.4.46
openmpi: openmpi:
require: require:
- spec: "schedulers=slurm fabrics=ofi,xpmem +cuda +internal-pmix" - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cxx_exceptions +cuda +legacylaunchers'
when: "@5.0.0:" when: '%gcc'
- spec: "schedulers=slurm fabrics=ofi,xpmem +pmi +cxx +cxx_exceptions +cuda +legacylaunchers" - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cuda +legacylaunchers'
when: "@:5.0.0" when: 'nvhpc'
- spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +legacylaunchers'
openssh: openssh:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
openssl: openssl:
@ -278,8 +243,6 @@ packages:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
pkgconf: pkgconf:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
pmix:
require: '+munge'
py-fypp: py-fypp:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'
python: python:
@ -313,7 +276,6 @@ packages:
externals: externals:
- modules: - modules:
- xpmem/2.8.2-1.0_3.9__g84a27a5.shasta - xpmem/2.8.2-1.0_3.9__g84a27a5.shasta
prefix: /usr
spec: xpmem@2.8.2-1 spec: xpmem@2.8.2-1
xxhash: xxhash:
require: '%gcc@7.5.0' require: '%gcc@7.5.0'

4
env/sles15/x86_64/users/stable/spack.yaml vendored
View File

@ -3,13 +3,11 @@ spack:
unify: false unify: false
include: include:
- $spack/../spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml - $spack/../spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
- $spack/../spack-psi/env/sles15/x86_64/sysconfigs/compilers.yaml
include_concrete: include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/stable - /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
specs: [] specs: []
upstreams: upstreams:
stable: stable:
install_tree: $spack/opt/spack/stable install_tree: $spack/opt/spack/stable
repos:
- $spack/../user/$user/spack-repo
view: false view: false

5
env/sles15/x86_64/users/unstable/spack.yaml vendored
View File

@ -3,17 +3,14 @@ spack:
unify: false unify: false
include: include:
- $spack/../spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml - $spack/../spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
- $spack/../spack-psi/env/sles15/x86_64/sysconfigs/compilers.yaml
include_concrete: include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/stable - /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/unstable - /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/unstable
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/unstable
specs: [] specs: []
upstreams: upstreams:
stable: stable:
install_tree: $spack/opt/spack/stable install_tree: $spack/opt/spack/stable
unstable: unstable:
install_tree: $spack/opt/spack/unstable install_tree: $spack/opt/spack/unstable
repos:
- $spack/../user/$user/spack-repo
view: false view: false

1
packages/gams/package.py
View File

@ -11,4 +11,3 @@ from spack.pkg.builtin.gams import Gams as SpackGams
class Gams(SpackGams): class Gams(SpackGams):
version("48.1", md5="5a59a973edfc4e3170b9535760593d62", expand=False) version("48.1", md5="5a59a973edfc4e3170b9535760593d62", expand=False)
version("49.1", md5="bc9b82d015c9672f8c153003c7a5dd2a", expand=False)

13
packages/mfem/pachage.py Normal file
View File

@ -0,0 +1,13 @@
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
from spack.pkg.builtin.mfem import Mfem as SpackMfem
class Mfem(SpackMfem):
patch(mfem_conduit_spack.patch)

14
packages/quantum-espresso/package.py Normal file
View File

@ -0,0 +1,14 @@
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
import os
from spack.package import *
from spack.pkg.builtin.quantum_espresso import QuantumEspresso as SpackQuantumEspresso
class QuantumEspresso(SpackQuantumEspresso):
with when("%nvhpc +cuda"):
depends_on("cuda", type=("build","link","run"))

24
packages/relion/package.py
View File

@ -1,24 +0,0 @@
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
from spack.pkg.builtin.relion import Relion as SpackRelion
class Relion(SpackRelion):
version("5.0.0", sha256="800ad0c0aa778cbf584fcf8986976645f2b25d677a80f168e5397975b9db6e47")
variant("python-exe-path", default="/data/project/bio/hpce/relion-5.0/miniconda3/envs/relion-5.0/bin/python", description="Path to conda env python binary")
variant("torch-home-path", default="/data/project/bio/hpce/relion-5.0/torch", description="Path to pretrained model weights")
def cmake_args(self):
args = super().cmake_args()
if "@5.0.0" in self.spec:
args += ["-DPYTHON_EXE_PATH={0}".format(self.spec.variants["python-exe-path"].value)]
args += ["-DTORCH_HOME_PATH={0}".format(self.spec.variants["torch-home-path"].value)]
return args

20
templates/user_hierachical_paths.lua
View File

@ -1,20 +0,0 @@
{% extends "modules/modulefile.lua" %}
{% block footer %}
local user_module_root= pathJoin("/afs/psi.ch/sys/spack/user", os.getenv("USER"), "spack-install/modulefiles")
{% if 'mpi' in provides %}
local user_projection= "{{ spec.architecture }}/{{ spec.name }}/{{ version_part }}/{{ spec.compiler.name }}/{{ spec.compiler.version }}"
{% elif 'compiler' in provides %}
local user_projection= "{{ spec.architecture }}/{{ spec.name }}/{{ spec.version }}"
{% endif %}
if user_projection then
local user_path= pathJoin(user_module_root, user_projection)
if isDir(user_path) then
prepend_path("MODULEPATH", user_path, ":")
end
end
{% endblock %}