diff --git a/config/queue.csv b/config/queue.csv index 30d8c2d..1e7573e 100644 --- a/config/queue.csv +++ b/config/queue.csv @@ -1,5 +1,5 @@ queue,submit_cmd,template -SLURM_RIKYU,sbatch,"-p ${queue_group} -t ${elapse} -N ${nodes} --ntasks-per-node=${numproc_node} --cpus-per-task=${nthreads} --gpus-per-node=${numproc_node}" +SLURM_RIKYU,sbatch,"-p ${queue_group} --account=${account} -t ${elapse} -N ${nodes} --ntasks-per-node=${numproc_node} --cpus-per-task=${nthreads} --gpus=${proc}" FJ,pjsub,"-L rscunit=rscunit_ft01,rscgrp=${queue_group},elapse=${elapse},node=${nodes} --mpi max-proc-per-node=${numproc_node} -x PJM_LLIO_GFSCACHE=/vol0002:/vol0003:/vol0004:/vol0005" PJM_GENKAI,pjsub,"-L rscgrp=${queue_group},elapse=${elapse},node=${nodes} --mpi proc=${proc}" SLURM_RC,sbatch,"-p ${queue_group} -t ${elapse} -N ${nodes} --ntasks-per-node=${numproc_node} --cpus-per-task=${nthreads}" diff --git a/config/system.csv b/config/system.csv index 9d2f860..e602904 100644 --- a/config/system.csv +++ b/config/system.csv @@ -1,9 +1,9 @@ -system,mode,tag_build,tag_run,queue,queue_group -RIKYU,cross,ai4ss_login,ai4ss_jacamar,SLURM_RIKYU,1n1gpu +system,mode,tag_build,tag_run,queue,queue_group,account +RIKYU,cross,ai4ss_login,ai4ss_jacamar,SLURM_RIKYU,gpu,rkp00012 Fugaku,cross,fugaku_login1,fugaku_jacamar,FJ,small FugakuCN,native,,fugaku_jacamar,FJ,small RC_GH200,native,,cloud_jacamar,SLURM_RC,qc-gh200 -RC_DGXSP,native,,cloud_jacamar,SLURM_RC,ng-dgx-3h +RC_DGXSP,native,,cloud_jacamar,SLURM_RC,ng-dgx-m1 RC_GENOA,native,,cloud_jacamar,SLURM_RC,genoa RC_FX700,native,,cloud_jacamar,SLURM_RC,fx700 MiyabiG,cross,miyabi_g_login,miyabi_g_jacamar,PBS_Miyabi,debug-g diff --git a/docs/cx/BENCHKIT_SPEC.md b/docs/cx/BENCHKIT_SPEC.md index e9b8dde..c62e56c 100644 --- a/docs/cx/BENCHKIT_SPEC.md +++ b/docs/cx/BENCHKIT_SPEC.md @@ -251,7 +251,7 @@ BenchKit の system / queue 定義層である。 - `queue.csv` に scheduler template を持つ - app 側の `list.csv` から system 固有事情を切り離す -`system.csv` は system 名、mode、runner tag、queue、queue_group などの正本である。 +`system.csv` は system 名、mode、runner tag、queue、queue_group、scheduler account などの正本である。 This is the system and queue definition layer. @@ -261,7 +261,8 @@ Main roles: - `queue.csv` holds scheduler templates - system-specific concerns are separated from app-side `list.csv` -`system.csv` is the source of truth for items such as system name, mode, runner tag, queue, and queue_group. +`system.csv` is the source of truth for items such as system name, mode, +runner tag, queue, queue_group, and scheduler account. ### 6.4 ポータル層 / Portal Layer diff --git a/docs/guides/add-site.md b/docs/guides/add-site.md index 943f409..96baec5 100644 --- a/docs/guides/add-site.md +++ b/docs/guides/add-site.md @@ -547,12 +547,12 @@ command_delay = "30s" ### `config/system.csv` にシステムを追加 ```csv -system,mode,tag_build,tag_run,queue,queue_group +system,mode,tag_build,tag_run,queue,queue_group,account # 既存エントリ... # cross モード（ビルドと実行が別ノード） -NewSystem,cross,newsystem_login,newsystem_jacamar,PBS_NewSystem,default +NewSystem,cross,newsystem_login,newsystem_jacamar,PBS_NewSystem,default, # native モード（同一ノードでビルドと実行） -NewSystemLN,native,,newsystem_login,none,default +NewSystemLN,native,,newsystem_login,none,default, ``` - `system`: システム名（アプリの `list.csv` から参照される） @@ -561,6 +561,7 @@ NewSystemLN,native,,newsystem_login,none,default - `tag_run`: 実行用GitLab Runnerタグ（`native`の場合はbuild_runジョブ用） - `queue`: `config/queue.csv` のキュー名（ログインノードは `none`） - `queue_group`: キューグループ名 +- `account`: scheduler account/project。不要な拠点では空欄 ### `config/queue.csv` にキューシステムを追加（必要な場合） @@ -571,7 +572,7 @@ queue,submit_cmd,template PBS_NewSystem,qsub,"-q ${queue_group} -l select=${nodes} -l walltime=${elapse} -W group_list=your_group" ``` -テンプレート内で使える変数：`${queue_group}`, `${nodes}`, `${numproc_node}`, `${nthreads}`, `${elapse}`, `${proc}`（`nodes * numproc_node`）, `${cpu_per_node}`, `${gpu_per_node}`, `${cpu_sockets}`（`nodes * cpu_per_node`）, `${gpu_cards}`（`nodes * gpu_per_node`） +テンプレート内で使える変数：`${queue_group}`, `${account}`, `${nodes}`, `${numproc_node}`, `${nthreads}`, `${elapse}`, `${proc}`（`nodes * numproc_node`）, `${cpu_per_node}`, `${gpu_per_node}`, `${cpu_sockets}`（`nodes * cpu_per_node`）, `${gpu_cards}`（`nodes * gpu_per_node`） `${cpu_per_node}` と `${gpu_per_node}` は `config/system_info.csv` から取得します。CPU socket 数や GPU card 数を scheduler に明示するサイトでは、`system_info.csv` の値も投入条件に使われます。 diff --git a/programs/sbd/README.md b/programs/sbd/README.md new file mode 100644 index 0000000..7447b56 --- /dev/null +++ b/programs/sbd/README.md @@ -0,0 +1,78 @@ +# SBD benchmark + +This BenchKit application runs the NVIDIA Thrust TPB selected-basis +diagonalization benchmark from `github.com/r-ccs-cms/sbd`. + +The RIKYU recipe uses the H2O cc-pVDZ FCIDUMP with the `1em7` selected alpha +determinant file (about 628 million product determinants), one MPI rank per +B200 GPU, and the rank-distributed/index-reordered/NCCL build configuration +validated in the SubWG2 benchmark study. The inputs are included under +`programs/sbd/data/h2o/` and can be overridden with `BK_SBD_INPUT_DIR` when a +project-storage copy is preferred. + +The DGX Spark route uses the H2O `1em5` input (about 30.4 million product +determinants), the Thrust backend with `cc120`, NVHPC/HPC-X CUDA 13 `26.3`, +and one MPI rank on the single GB10 GPU. The larger `1em7` case reaches about +98 GB before its first Davidson iteration and is killed by the 128 GB node's +memory limit. `1em5` retains a substantial GPU workload while leaving enough +memory headroom and runtime margin for continuous benchmarking. NCCL is disabled +for the single-GPU case, and all three explicit communicator sizes are one. The +Rikyu rows retain the `1em7` input and validated `1 x 2 x 2` explicit layout; +their remaining rank factor becomes SBD's implicit Hamiltonian communicator. + +The R-CCS Cloud GH200 route uses the H2O `1em6` input (about 191 million +product determinants), the Thrust backend with `cc90`, NVHPC/HPC-X CUDA 13 +`26.3`, and one MPI rank on its unified Grace Hopper superchip. No Slurm GPU +request is made because `qc-gh200` exposes its single GPU as part of the node. +NCCL is disabled for the single-rank case. + +The R-CCS Cloud FX700 route uses the H2O `1em4` input (about 2.38 million +product determinants) with four MPI ranks and 12 OpenMP threads per rank, +bound one rank per A64FX NUMA/CMG domain. SBD requires C++17 features missing +from Fujitsu compiler 4.11.1's bundled libc++, so this route uses the system +GCC 8.5/MPICH stack with 512-bit SVE enabled. It links Fujitsu's optimized +LAPACK and its required runtime libraries by absolute path. The absolute paths +are intentional: adding the Fujitsu library directory with `-L` causes +MPICH's trailing `-lmpi` to resolve to Fujitsu MPI instead, mixing two MPI +implementations in one executable. + +The input files are copied unchanged from SBD's tracked `data/h2o` directory; +`data/h2o/README.md` records the upstream revision, checksums, and Apache-2.0 +provenance. + +The emitted FOM is SBD's internal Davidson time in seconds. Shell wall time is +not used because MPI startup and scheduler overhead are substantial on RIKYU. +The run is accepted only when its energy matches the established reference for +its selected input within a combined `1e-12 + 1e-11 |E|` tolerance. + +The DGX Spark route was validated on `ng-dgx-m2` with NVHPC 26.3. The exact +energy was `-76.24373504205295 Ha`; the internal Davidson FOM was +`228.928853 s`, and the complete Slurm job took 4 minutes 9 seconds. + +The R-CCS Cloud GH200 route was directly validated on `qc-gh200-01` with +NVHPC 26.3. The exact energy was `-76.24377593489788 Ha`; the internal +Davidson FOM was `520.734720 s`, the multiply section was `22.730310 s`, and +the complete Slurm job took 9 minutes 34 seconds. + +The R-CCS Cloud FX700 route was directly validated on `fx29` with GCC 8.5, +MPICH 4.0, 512-bit SVE, and Fujitsu LAPACK. The exact energy was +`-76.2429584823075 Ha`; the internal Davidson FOM was `747.636165 s`, the +multiply section was `33.897903 s`, and the complete Slurm job took 13 minutes +3 seconds. + +The Rikyu route was validated with NVHPC 26.3 on project `rkp00012`. All +three rows converged to `-76.243776776861 Ha`: + +| B200 GPUs | Nodes | Internal Davidson FOM (s) | 4-GPU-relative speedup | +|---:|---:|---:|---:| +| 4 | 1 | 565.510 | 1.00x | +| 8 | 2 | 290.222 | 1.95x | +| 16 | 4 | 152.144 | 3.72x | + +A fresh BenchKit validation rebuilt upstream SBD commit +`9481f290c2f49d4f8e5df9b0c9c87ea0f7937c2c` through `build.sh`, confirmed the +effective `cc100` rank-distributed/index-reordered/NCCL configuration, and +submitted the eight-GPU row through `scripts/test_submit.sh`. The job converged +to `-76.2437767768609 Ha` with a `290.281226 s` internal Davidson FOM, and +`scripts/result.sh` produced valid result JSON with source provenance and the +`mult` timing section. diff --git a/programs/sbd/build.sh b/programs/sbd/build.sh new file mode 100755 index 0000000..ed9ac38 --- /dev/null +++ b/programs/sbd/build.sh @@ -0,0 +1,94 @@ +#!/bin/bash +set -euo pipefail + +system="$1" +source scripts/bk_functions.sh + +REPO_URL="https://github.com/r-ccs-cms/sbd.git" +REPO_DIR="sbd" +BUILD_DIR="" +ARTIFACT_DIR="${PWD}/artifacts" + +mkdir -p "${ARTIFACT_DIR}" +bk_fetch_source "${REPO_URL}" "${REPO_DIR}" "main" +cd "${REPO_DIR}" + +case "${system}" in + RIKYU) + module purge + module load nvhpc/26.3 + BUILD_DIR="build-rikyu-nvhpc-thrust-rankdist-nccl" + nccl_root="/shared/software/hpc_sdk/Linux_aarch64/26.3/comm_libs/13.1/nccl" + cmake -S . -B "${BUILD_DIR}" \ + -DCMAKE_BUILD_TYPE=Release \ + -DSBD_GPU_BACKEND=thrust \ + -DSBD_GPU_ARCH=cc100 \ + -DSBD_THRUST_SAFE_MPI_ALLREDUCE=ON \ + -DSBD_USE_RANK_DISTRIBUTION=ON \ + -DSBD_USE_BLOCK_RANK_DISTRIBUTION=ON \ + -DSBD_REORDER_INDEX_ARRAY=ON \ + -DSBD_USE_NCCL=ON \ + -DCMAKE_CXX_FLAGS="-I${nccl_root}/include" \ + -DCMAKE_EXE_LINKER_FLAGS="-L${nccl_root}/lib -lnccl" + cmake --build "${BUILD_DIR}" --parallel + ;; + RC_DGXSP) + source /etc/profile.d/modules.sh + module purge + module load system/ng-dgx nvhpc-hpcx-cuda13/26.3 + BUILD_DIR="build-dgxsp-nvhpc-thrust-rankdist" + cmake -S . -B "${BUILD_DIR}" \ + -DCMAKE_BUILD_TYPE=Release \ + -DSBD_GPU_BACKEND=thrust \ + -DSBD_GPU_ARCH=cc120 \ + -DSBD_THRUST_SAFE_MPI_ALLREDUCE=ON \ + -DSBD_USE_RANK_DISTRIBUTION=ON \ + -DSBD_USE_BLOCK_RANK_DISTRIBUTION=ON \ + -DSBD_REORDER_INDEX_ARRAY=ON \ + -DSBD_USE_NCCL=OFF + cmake --build "${BUILD_DIR}" --parallel + ;; + RC_GH200) + module purge + module load system/qc-gh200 nvhpc-hpcx-cuda13/26.3 + BUILD_DIR="build-gh200-nvhpc-thrust-rankdist" + cmake -S . -B "${BUILD_DIR}" \ + -DCMAKE_BUILD_TYPE=Release \ + -DSBD_GPU_BACKEND=thrust \ + -DSBD_GPU_ARCH=cc90 \ + -DSBD_THRUST_SAFE_MPI_ALLREDUCE=ON \ + -DSBD_USE_RANK_DISTRIBUTION=ON \ + -DSBD_USE_BLOCK_RANK_DISTRIBUTION=ON \ + -DSBD_REORDER_INDEX_ARRAY=ON \ + -DSBD_USE_NCCL=OFF + cmake --build "${BUILD_DIR}" --parallel + ;; + RC_FX700) + module purge + module load system/fx700 mpi/mpich-aarch64 + BUILD_DIR="build-fx700-gcc-mpich-rankdist" + fjlib="/opt/FJSVstclanga/cp-1.0.30.01/lib64" + cmake -S . -B "${BUILD_DIR}" \ + -DCMAKE_BUILD_TYPE=Release \ + -DCMAKE_CXX_COMPILER=mpicxx \ + -DCMAKE_CXX_FLAGS="-march=armv8.2-a+sve -msve-vector-bits=512" \ + -DBLAS_LIBRARIES="${fjlib}/libfjlapack.so" \ + -DLAPACK_LIBRARIES="${fjlib}/libfjlapack.so" \ + -DCMAKE_CXX_STANDARD_LIBRARIES="${fjlib}/libfj90i.so ${fjlib}/libfj90f.so ${fjlib}/libfjsrcinfo.so -lelf" \ + -DSBD_USE_RANK_DISTRIBUTION=ON \ + -DSBD_USE_BLOCK_RANK_DISTRIBUTION=ON \ + -DSBD_REORDER_INDEX_ARRAY=ON + cmake --build "${BUILD_DIR}" --parallel + ;; + *) + echo "Unknown system: ${system}" >&2 + exit 1 + ;; +esac + +binary="${BUILD_DIR}/apps/chemistry_tpb_selected_basis_diagonalization/diag" +if [[ ! -x "${binary}" ]]; then + echo "SBD executable not found: ${binary}" >&2 + exit 1 +fi +cp "${binary}" "${ARTIFACT_DIR}/diag" diff --git a/programs/sbd/data/h2o/README.md b/programs/sbd/data/h2o/README.md new file mode 100644 index 0000000..c2c8f83 --- /dev/null +++ b/programs/sbd/data/h2o/README.md @@ -0,0 +1,24 @@ +# SBD H₂O benchmark inputs + +These files are copied unchanged from the SBD repository's tracked +`data/h2o/` directory: + +- Repository: https://github.com/r-ccs-cms/sbd +- Upstream revision: `02324eee32a49f3203522d230bcbc34ef032a6a6` +- Files: `fcidump.txt`, `h2o-1em4-alpha.txt`, `h2o-1em5-alpha.txt`, + `h2o-1em6-alpha.txt`, `h2o-1em7-alpha.txt` + +SHA-256 checksums: + +```text +a3c2302834a33dce7260e8050a3f5180e05dbba1bb748f3e2f6410a7eacbd94d fcidump.txt +858c1ef9d430aafe0c325281c7257c2e6cb0e77310a707c1109c55747db02139 h2o-1em4-alpha.txt +40b29271726daa2be5a5b181535647164e915646710c2641e46dd1ed078a2ee6 h2o-1em5-alpha.txt +c36920e57507d27dd49d2b729662cbb5a92afce26d61fb0e044e2691599eb804 h2o-1em6-alpha.txt +1f7af972b56143a9ae6862c02288668656a5bd3fb561337c430e0e478f7cb716 h2o-1em7-alpha.txt +``` + +The upstream SBD repository distributes these files under its Apache-2.0 +license (`LICENSE.txt`). They are retained here so the BenchKit application +can run without private project storage. Set `BK_SBD_INPUT_DIR` to use an +equivalent project-storage copy instead. diff --git a/programs/sbd/data/h2o/fcidump.txt b/programs/sbd/data/h2o/fcidump.txt new file mode 100644 index 0000000..7c55d01 --- /dev/null +++ b/programs/sbd/data/h2o/fcidump.txt @@ -0,0 +1,26651 @@ + &FCI NORB= 24,NELEC=10,MS2=0, + ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1, + ISYM=1, + &END + 4.73983505696675 1 1 1 1 + -0.4310063940773898 1 1 2 1 + 1.045286006227179 1 1 2 2 + 0.8736188656128073 1 1 3 3 + 0.1404914525065683 1 1 4 1 + -0.090689954150838 1 1 4 2 + 0.9828055229008941 1 1 4 4 + 1.038669605688768 1 1 5 5 + -0.1454189525249757 1 1 6 1 + 0.208924467929076 1 1 6 2 + 4.934420927416028e-15 1 1 6 3 + 0.1077292887728264 1 1 6 4 + 0.4090033945664391 1 1 6 6 + 5.645210319170368e-15 1 1 7 1 + -6.825703197099742e-15 1 1 7 2 + 0.2437434219410936 1 1 7 3 + -1.767683222020366e-15 1 1 7 6 + 0.398322987819986 1 1 7 7 + -1.489693784995083e-15 1 1 8 2 + 0.16681128404857 1 1 8 3 + -4.131243958038766e-15 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-4.791306240647941e-15 1 1 12 10 + 1.7228579743976e-15 1 1 12 11 + 0.7759641363061753 1 1 12 12 + -0.1613634018749766 1 1 13 1 + 0.1517320916453983 1 1 13 2 + -3.240463453124676e-15 1 1 13 3 + -0.09400738627627547 1 1 13 4 + 0.06597334436808708 1 1 13 6 + -5.37330596683816e-15 1 1 13 7 + -0.005821138534231676 1 1 13 9 + 0.05740951846328536 1 1 13 10 + 0.573576509894447 1 1 13 13 + 0.5157948778065538 1 1 14 14 + -0.02218930783736089 1 1 15 5 + 0.03285590259064695 1 1 15 11 + 0.5132309031344752 1 1 15 15 + 0.3118243883108846 1 1 16 1 + -0.2884144744788866 1 1 16 2 + 6.498924662312611e-15 1 1 16 3 + 0.1433901321583526 1 1 16 4 + -0.1267572434741973 1 1 16 6 + 1.15351928313065e-14 1 1 16 7 + 2.102579720573983e-15 1 1 16 8 + 0.02687042136790516 1 1 16 9 + -0.112656678169062 1 1 16 10 + -0.1098427183957784 1 1 16 13 + 0.778739115400425 1 1 16 16 + -2.348327695494978e-15 1 1 17 1 + 2.089474426814064e-15 1 1 17 2 + 0.006527096869433667 1 1 17 3 + 1.399054483375295e-15 1 1 17 6 + 0.006660527402066664 1 1 17 7 + 0.01153871453445105 1 1 17 8 + -1.595945597898663e-15 1 1 17 9 + -1.096345236817342e-15 1 1 17 10 + -0.01081332761034805 1 1 17 12 + -1.553444872737231e-15 1 1 17 16 + 0.4639121635977438 1 1 17 17 + -3.342452996237671e-15 1 1 18 1 + 3.28426522089309e-15 1 1 18 2 + 0.1915567111250486 1 1 18 3 + 4.090694796787808e-15 1 1 18 6 + 0.1426534461298517 1 1 18 7 + 0.238712670078314 1 1 18 8 + -5.504277589274409e-15 1 1 18 9 + -6.303985111699717e-15 1 1 18 10 + 2.175116488408287e-15 1 1 18 11 + -0.2810565861146566 1 1 18 12 + -2.421673972463623e-15 1 1 18 13 + 4.974536407797991e-15 1 1 18 16 + 0.01766697605157556 1 1 18 17 + 0.8104395936359632 1 1 18 18 + -0.2109427276418083 1 1 19 1 + 0.1896279120968389 1 1 19 2 + 0.1210111619042508 1 1 19 4 + 0.148620829647527 1 1 19 6 + -3.324163860840557e-15 1 1 19 7 + -4.529362995775443e-15 1 1 19 8 + -0.2724831175920206 1 1 19 9 + -0.1686776416649511 1 1 19 10 + 2.888314587501384e-15 1 1 19 12 + 0.0534532699659396 1 1 19 13 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pipefail + +system="$1" +nodes="$2" +numproc_node="$3" +nthreads="$4" +n_ranks=$((nodes * numproc_node)) + +source scripts/bk_functions.sh + +RESULTS_DIR="${PWD}/results" +RUN_DIR="${PWD}/sbd_run" +INPUT_DIR="${BK_SBD_INPUT_DIR:-${PWD}/programs/sbd/data/h2o}" + +mkdir -p "${RESULTS_DIR}" +: > "${RESULTS_DIR}/result" + +case "${system}" in + RIKYU) + module purge + module load nvhpc/26.3 + determinant_file=h2o-1em7-alpha.txt + experiment=H2O-1em7 + reference_energy=-76.243776776861 + energy_abs_tolerance=1.0e-12 + task_comm_size=1 + adet_comm_size=2 + bdet_comm_size=2 + ;; + RC_DGXSP) + source /etc/profile.d/modules.sh + module purge + module load system/ng-dgx nvhpc-hpcx-cuda13/26.3 + determinant_file=h2o-1em5-alpha.txt + experiment=H2O-1em5 + reference_energy=-76.24373504205295 + energy_abs_tolerance=1.0e-12 + task_comm_size=1 + adet_comm_size=1 + bdet_comm_size=1 + ;; + RC_GH200) + module purge + module load system/qc-gh200 nvhpc-hpcx-cuda13/26.3 + determinant_file=h2o-1em6-alpha.txt + experiment=H2O-1em6 + reference_energy=-76.2437759348979 + energy_abs_tolerance=1.0e-12 + task_comm_size=1 + adet_comm_size=1 + bdet_comm_size=1 + ;; + RC_FX700) + module purge + module load system/fx700 mpi/mpich-aarch64 + determinant_file=h2o-1em4-alpha.txt + experiment=H2O-1em4 + reference_energy=-76.2429584823075 + energy_abs_tolerance=1.0e-12 + task_comm_size=1 + adet_comm_size=2 + bdet_comm_size=2 + ;; + *) + echo "Unknown system: ${system}" >&2 + exit 1 + ;; +esac + +for input_file in fcidump.txt "${determinant_file}"; do + if [[ ! -f "${INPUT_DIR}/${input_file}" ]]; then + echo "SBD input not found: ${INPUT_DIR}/${input_file}" >&2 + exit 1 + fi +done +if [[ ! -x artifacts/diag ]]; then + echo "Required artifact not found or not executable: artifacts/diag" >&2 + exit 1 +fi + +rm -rf "${RUN_DIR}" +mkdir -p "${RUN_DIR}" +cp artifacts/diag "${RUN_DIR}/diag" +cp "${INPUT_DIR}/fcidump.txt" "${INPUT_DIR}/${determinant_file}" "${RUN_DIR}/" +cd "${RUN_DIR}" +export OMP_NUM_THREADS="${nthreads}" + +diag_args=( + --fcidump fcidump.txt + --adetfile "${determinant_file}" + --method 0 + --block 10 + --iteration 4 + --tolerance 1.0e-8 + --init 0 + --shuffle 0 + --carryover_type 0 + --rdm 0 + --task_comm_size "${task_comm_size}" + --adet_comm_size "${adet_comm_size}" + --bdet_comm_size "${bdet_comm_size}" +) + +if [[ "${system}" == "RC_FX700" ]]; then + mpirun -np "${n_ranks}" -bind-to numa ./diag "${diag_args[@]}" \ + > diag.log 2>&1 +else + mpirun -np "${n_ranks}" bash -lc \ + 'export CUDA_VISIBLE_DEVICES=$OMPI_COMM_WORLD_LOCAL_RANK; exec "$@"' \ + bash ./diag "${diag_args[@]}" > diag.log 2>&1 +fi + +davidson_time=$(grep -E 'Elapsed time for davidson ' diag.log | tail -n 1 | awk '{print $(NF-1)}') +energy=$(grep -E '^ Energy = ' diag.log | tail -n 1 | awk '{print $3}') +mult_time=$(grep -E 'Elapsed time for mult ' diag.log | tail -n 1 | awk '{print $(NF-1)}') + +if [[ -z "${davidson_time}" || -z "${energy}" ]]; then + echo "SBD completion markers not found" >&2 + tail -n 80 diag.log >&2 + exit 1 +fi +if ! awk -v actual="${energy}" -v reference="${reference_energy}" \ + -v abs_tolerance="${energy_abs_tolerance}" \ + 'BEGIN { + diff = actual - reference + if (diff < 0) diff = -diff + scale = reference + if (scale < 0) scale = -scale + exit !(diff <= abs_tolerance + 1.0e-11 * scale) + }'; then + echo "SBD energy mismatch: got ${energy}, expected ${reference_energy}" >&2 + exit 1 +fi + +cp diag.log "${RESULTS_DIR}/" +bk_emit_result --fom "${davidson_time}" --fom-unit s \ + --fom-version "davidson_internal_s" --exp "${experiment}" \ + --nodes "${nodes}" --numproc-node "${numproc_node}" \ + --nthreads "${nthreads}" >> "${RESULTS_DIR}/result" +if [[ -n "${mult_time}" ]]; then + bk_emit_section mult "${mult_time}" >> "${RESULTS_DIR}/result" +fi +printf 'SBD energy: %s\n' "${energy}" >&2 diff --git a/scripts/job_functions.sh b/scripts/job_functions.sh index 2aeffc6..fe91fec 100644 --- a/scripts/job_functions.sh +++ b/scripts/job_functions.sh @@ -64,6 +64,14 @@ get_system_queue_group() { return 0 } +# System_CSVからscheduler accountを取得する +# Account-less systems return an empty string. +get_system_account() { + local system="$1" + awk -F, -v s="$system" '$1==s {print $7}' "$SYSTEM_FILE" + return 0 +} + # Queue templates can request aggregate CPU sockets or GPU cards. Pull the # per-node values from system_info.csv instead of duplicating them in queue.csv. get_system_cpu_per_node() { diff --git a/scripts/matrix_generate.sh b/scripts/matrix_generate.sh index 25d69e3..10383e5 100644 --- a/scripts/matrix_generate.sh +++ b/scripts/matrix_generate.sh @@ -69,6 +69,7 @@ for listfile in programs/*/list.csv; do mode=$(get_system_mode "$system") queue_group=$(get_system_queue_group "$system") + account=$(get_system_account "$system") # Skip if mode or queue_group is empty (system not found in System_CSV) if [[ -z "$mode" || -z "$queue_group" ]]; then @@ -88,7 +89,7 @@ for listfile in programs/*/list.csv; do [[ "$gpu_per_node" =~ ^[0-9]+$ ]] || gpu_per_node=0 cpu_sockets=$((nodes * cpu_per_node)) gpu_cards=$((nodes * gpu_per_node)) - export elapse nodes queue_group numproc_node nthreads proc cpu_per_node gpu_per_node cpu_sockets gpu_cards + export elapse nodes queue_group account numproc_node nthreads proc cpu_per_node gpu_per_node cpu_sockets gpu_cards read -r submit_cmd template <<< "$(get_queue_template "$system")" if [[ -z "$submit_cmd" || -z "$template" ]]; then diff --git a/scripts/test_submit.sh b/scripts/test_submit.sh index c8835e5..577e65c 100644 --- a/scripts/test_submit.sh +++ b/scripts/test_submit.sh @@ -85,13 +85,14 @@ fi # --- System_CSV から mode/queue_group を取得 --- mode=$(get_system_mode "$system") queue_group=$(get_system_queue_group "$system") +account=$(get_system_account "$system") # --- 選択された設定を表示 --- echo "Selected configuration from $list_file (line $list_csv_line_num):" echo " $line" echo "" echo "Parsed values:" -echo " system=$system, enable=$enable, mode=$mode (from system.csv), queue_group=$queue_group (from system.csv)" +echo " system=$system, enable=$enable, mode=$mode (from system.csv), queue_group=$queue_group (from system.csv), account=${account:-}" echo " nodes=$nodes, numproc_node=$numproc_node, nthreads=$nthreads, elapse=$elapse" # --- 投入用スクリプト作成 --- @@ -221,9 +222,14 @@ case "$system" in -l elapstim_req=${elapse} -v OMP_NUM_THREADS=${nthreads} script.sh ;; RIKYU) - echo sbatch -p $queue_group -N $nodes -t $elapse --ntasks-per-node=${numproc_node} --cpus-per-task=$nthreads --gpus-per-node=${numproc_node} \ + if [[ -z "$account" ]]; then + echo "Error: RIKYU requires an account in config/system.csv" >&2 + exit 1 + fi + proc=$((nodes * numproc_node)) + echo sbatch -p $queue_group --account=$account -N $nodes -t $elapse --ntasks-per-node=${numproc_node} --cpus-per-task=$nthreads --gpus=$proc \ --wrap="bash programs/$code/run.sh $system $nodes $numproc_node $nthreads" - sbatch -p $queue_group -N $nodes -t $elapse --ntasks-per-node=${numproc_node} --cpus-per-task=$nthreads --gpus-per-node=${numproc_node} \ + sbatch -p $queue_group --account=$account -N $nodes -t $elapse --ntasks-per-node=${numproc_node} --cpus-per-task=$nthreads --gpus=$proc \ --wrap="bash programs/${code}/run.sh $system $nodes $numproc_node $nthreads" ;; RC_GH200|RC_DGXSP|RC_GENOA|RC_FX700)