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

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 [email protected]
+#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='[email protected]'
+declare -xr SPACK_COMPILER='[email protected]'
+declare -xr SPACK_VARIANTS="mathlib=openblas"
+declare -xr SPACK_DEPENDENCIES="^[email protected]/$(spack find --format '{hash:7}' [email protected]  % ${SPACK_COMPILER}) ^[email protected]/$(spack find --format '{hash:7}' [email protected] % ${SPACK_COMPILER} +ilp64 threads=none)"
+declare -xr SPACK_SPEC="${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