Merge pull request #104 from mkandes/sdsc-0.17.3

Complete inital synchronization of tscc/0.17.3/cpu and tscc/0.17.3/gpu deployments with sdsc/spack
sdsc · Sep 13, 2023 · 7581e69 · 7581e69
2 parents 66fd96b + a8902c6
commit 7581e69
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diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/anaconda3@2021.05.o2384.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/anaconda3@2021.05.o2384.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/aria2@1.35.0.o2380.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/aria2@1.35.0.o2380.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/arm-forge@21.1.o3361.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/arm-forge@21.1.o3361.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/entrezdirect@10.7.20190114.o2383.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/entrezdirect@10.7.20190114.o2383.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gaussian@16-C.02b.o2739.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gaussian@16-C.02b.o2739.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gaussian@16-C.02b.o2741.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gaussian@16-C.02b.o2741.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gaussian@16-C.02b.o2744.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gaussian@16-C.02b.o2744.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gaussian@16-C.02b.o2751.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gaussian@16-C.02b.o2751.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0.o2372.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0.o2372.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0.o2373.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0.o2373.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0.o2374.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0.o2374.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/adios2@2.7.1.o2473.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/adios2@2.7.1.o2473.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/adol-c@2.7.2.o2447.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/adol-c@2.7.2.o2447.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/ant@1.10.7.o2403.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/ant@1.10.7.o2403.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/arpack-ng@3.8.0.o2445.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/arpack-ng@3.8.0.o2445.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/aspera-cli@3.7.7.o2565.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/aspera-cli@3.7.7.o2565.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bam-readcount@0.8.0.o2566.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bam-readcount@0.8.0.o2566.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bamtools@2.5.1.o2568.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bamtools@2.5.1.o2568.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bcftools@1.12.o2491.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bcftools@1.12.o2491.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/beast1@1.10.4.o2486.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/beast1@1.10.4.o2486.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/beast1@1.8.4.o2485.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/beast1@1.8.4.o2485.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/beast2@2.5.2.o2487.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/beast2@2.5.2.o2487.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/beast2@2.6.4.o2488.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/beast2@2.6.4.o2488.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bedtools2@2.30.0.o2493.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bedtools2@2.30.0.o2493.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bismark@0.23.0.o2507.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bismark@0.23.0.o2507.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/blast-plus@2.12.0.o2494.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/blast-plus@2.12.0.o2494.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/boost@1.77.0.o2446.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/boost@1.77.0.o2446.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bowtie2@2.4.2.o2506.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/bowtie2@2.4.2.o2506.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/cgal@4.13.o2476.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/cgal@4.13.o2476.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/cgal@5.0.3.o2475.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/cgal@5.0.3.o2475.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/cmake@3.21.4.o2385.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/cmake@3.21.4.o2385.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/eigen@3.4.0.o2409.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/eigen@3.4.0.o2409.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/esmf@8.1.1.o2470.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/esmf@8.1.1.o2470.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/fastp@0.20.0.o2497.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/fastp@0.20.0.o2497.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/ffmpeg@4.3.2.o2404.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/ffmpeg@4.3.2.o2404.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/fftw@2.1.5.o2418.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/fftw@2.1.5.o2418.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/fftw@3.3.10.o2417.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/fftw@3.3.10.o2417.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gatk@4.2.2.0.o2498.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gatk@4.2.2.0.o2498.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gdal@3.3.3.o2472.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gdal@3.3.3.o2472.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gdb@11.1.o2398.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gdb@11.1.o2398.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/geos@3.9.1.o2430.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/geos@3.9.1.o2430.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/glpk@4.65.o2427.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/glpk@4.65.o2427.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gnuplot@5.4.2.o2407.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gnuplot@5.4.2.o2407.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gnuplot@5.4.2.o2408.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gnuplot@5.4.2.o2408.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gsl@2.7.o2415.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/gsl@2.7.o2415.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/hdf5@1.10.7.o2419.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/hdf5@1.10.7.o2419.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/hisat2@2.2.0.o2514.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/hisat2@2.2.0.o2514.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/htslib@1.12.o2490.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/htslib@1.12.o2490.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/htslib@1.13.o2489.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/htslib@1.13.o2489.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/hypre@2.23.0.o2448.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/hypre@2.23.0.o2448.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/imagemagick@7.0.8-7.o2406.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/imagemagick@7.0.8-7.o2406.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mkl@2020.4.304.o2414.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mkl@2020.4.304.o2414.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317.o2387.compute-11-56 b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317.o2387.compute-11-56
diff --git a/.../sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/amber@22.o2590.compute-11-56 b/.../sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/amber@22.o2590.compute-11-56
diff --git a/.../sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/amber@22.o2594.compute-11-56 b/.../sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/amber@22.o2594.compute-11-56
diff --git a/...scc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/arpack-ng@3.7.0.o2544.compute-11-56 b/...scc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/arpack-ng@3.7.0.o2544.compute-11-56
diff --git a/...scc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/arpack-ng@3.7.0.o2545.compute-11-56 b/...scc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/arpack-ng@3.7.0.o2545.compute-11-56
diff --git a/...scc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/arpack-ng@3.7.0.o2549.compute-11-56 b/...scc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/arpack-ng@3.7.0.o2549.compute-11-56
diff --git a/...c/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/boost@1.77.0.o2550.compute-11-56 b/...c/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/boost@1.77.0.o2550.compute-11-56
diff --git a/...tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/charmpp@6.10.2.o2569.compute-11-56 b/...tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/charmpp@6.10.2.o2569.compute-11-56
diff --git a/...tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/charmpp@6.10.2.o2570.compute-11-56 b/...tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/charmpp@6.10.2.o2570.compute-11-56
diff --git a/.../sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/cpmd@4.3.o2586.compute-11-56 b/.../sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/cpmd@4.3.o2586.compute-11-56
diff --git a/.../sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/cpmd@4.3.o2587.compute-11-56 b/.../sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/cpmd@4.3.o2587.compute-11-56
diff --git a/.../sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/cpmd@4.3.o2588.compute-11-56 b/.../sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/cpmd@4.3.o2588.compute-11-56
diff --git a/...sc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/fftw@3.3.10.o2528.compute-11-56 b/...sc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/fftw@3.3.10.o2528.compute-11-56
diff --git a/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/gamess@2021.09.sh b/etc/spack/sdsc/tscc/0.17.3/cpu/specs/gcc@10.2.0/intel-mpi@2019.10.317/gamess@2021.09.sh
@@ -0,0 +1,70 @@
+#!/usr/bin/env bash
+
+#SBATCH --job-name=gamess@2021.9
+#SBATCH --account=use300
+#SBATCH --partition=hotel
+#SBATCH --nodes=1
+#SBATCH --qos hotel
+#SBATCH --ntasks-per-node=1
+#SBATCH --cpus-per-task=8
+#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 SYSTEM_NAME='tscc'
+
+declare -xr SPACK_VERSION='0.17.3'
+declare -xr SPACK_INSTANCE_NAME='cpu'
+declare -xr SPACK_INSTANCE_DIR="/cm/shared/apps/spack/${SPACK_VERSION}/${SPACK_INSTANCE_NAME}"
+
+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"
+
+declare -xr SPACK_PACKAGE='gamess@2021.09'
+declare -xr SPACK_COMPILER='gcc@10.2.0'
+declare -xr SPACK_VARIANTS="mathlib=openblas"
+declare -xr SPACK_DEPENDENCIES="^intel-mpi@2019.10.317/$(spack find --format '{hash:7}' intel-mpi@2019.10.317  % ${SPACK_COMPILER}) ^openblas@0.3.17/$(spack find --format '{hash:7}' openblas@0.3.17 % ${SPACK_COMPILER} +ilp64 threads=none)"
+declare -xr SPACK_SPEC="${SPACK_PACKAGE}%${SPACK_COMPILER} ${SPACK_VARIANTS} ${SPACK_DEPENDENCIES}"
+
+printenv
+
+spack config get compilers
+spack config get config  
+spack config get mirrors
+spack config get modules
+spack config get packages
+spack config get repos
+spack config get upstreams
+
+#spack spec --long --namespaces --types "${SPACK_SPEC}"
+
+if [[ "${?}" -ne 0 ]]; then
+  echo 'ERROR: spack concretization failed.'
+  exit 1
+fi
+
+time -p spack install -v --jobs "${SLURM_CPUS_PER_TASK}" --fail-fast --yes-to-all ${SPACK_SPEC}
+if [[ "${?}" -ne 0 ]]; then
+  echo 'ERROR: spack install failed.'
+  exit 1
+fi
+
+spack module lmod refresh --delete-tree -y
+
+sbatch --dependency="afterok:${SLURM_JOB_ID}" ''
+
+sleep 20