diff --git a/benchmarks/QS_low_scaling_postHF/README.md b/benchmarks/QS_low_scaling_postHF/README.md index d7ea28719f..30d79c123a 100644 --- a/benchmarks/QS_low_scaling_postHF/README.md +++ b/benchmarks/QS_low_scaling_postHF/README.md @@ -17,31 +17,33 @@ correlation energy is calculated on top of a PBE SCF (without EXX). ## Reference timings -These benchmarks were run during the pilot phase of the LUMI-G supercomputer (December 2022), under -git commit d8f36242127b9a828f127550ecd9613eefb3f1cc. All calculations were run with 8 GPUs, 16 MPI -ranks, and 3 OMP threads per node. Note that this amounts to a total of 48 out of the 64 CPUs of a -LUMI-G node, because full nodes where not available at the time. +These benchmarks were run during the pilot phase of the +[LUMI-G supercomputer](https://docs.lumi-supercomputer.eu/hardware/compute/lumig/) (December 2022), under +[git commit d8f3624](https://github.com/cp2k/cp2k/commit/d8f36242127b9a828f127550ecd9613eefb3f1cc). +All calculations were run with 4 GPUs (8 GCDs), 16 MPI ranks, and 3 OMP threads per node. +Note that this amounts to a total of 48 out of the 64 CPUs of a LUMI-G node, +because full nodes where not available at the time. ### 32-H2O | Input file | Wall time (s) on 2 nodes | Wall time (s) on 4 nodes | | --------------------- | ------------------------ | ------------------------ | -| H2O-32-RPA-TZ.inp | 1530.767 | 788.375 | -| H2O-32-SOS-MP2-TZ.inp | 1787.164 | 917.736 | +| H2O-32-RPA-TZ.inp | 1531 | 788 | +| H2O-32-SOS-MP2-TZ.inp | 1787 | 918 | ### 64-H2O | Input file | Wall time (s) on 8 nodes | Wall time (s) on 16 nodes | | --------------------- | ------------------------ | ------------------------- | -| H2O-64-RPA-TZ.inp | 2570.453 | 1414.915 | -| H2O-64-SOS-MP2-TZ.inp | 2784.860 | 1505.283 | +| H2O-64-RPA-TZ.inp | 2570 | 1415 | +| H2O-64-SOS-MP2-TZ.inp | 2785 | 1505 | ### 128-H2O | Input file | Wall time (s) on 32 nodes | Wall time (s) on 64 nodes | | ---------------------- | ------------------------- | ------------------------- | -| H2O-128-RPA-TZ.inp | 3710.013 | 2577.737 | -| H2O-128-SOS-MP2-TZ.inp | 3701.663 | 2539.208 | +| H2O-128-RPA-TZ.inp | 3710 | 2578 | +| H2O-128-SOS-MP2-TZ.inp | 3702 | 2539 | ## Notes on parameter choice and performance @@ -55,11 +57,11 @@ Most input files use 4 as the value for MEMORY_CUT. This controls the batching p tensor contractions such that the memory footprint remains limited. Note that using a high value for this keyword leads to overheads. As an illustration, the H2O-128-RPA-TZ.inp input file with MEMORY_CUT set to 3 does not run on 32 LUMI-G nodes because of memory. However, it runs on 64 nodes with a wall -time of 2149.162 seconds (compared to 2577.737 seconds with MEMORY_CUT set to 4). +time of 2149 seconds (compared to 2578 seconds with MEMORY_CUT set to 4). Finally, the value of 6 was chosen for the MIN_BLOCK_SIZE keyword, while the default is 5. This is a trade-off between better sparsity for smaller block size, and higher efficiency of block-wise matrix-matrix mulitplications for larger sizes. This mostly matters for the force calculations of large system, because the bottleneck of the calculation involves the contraction of fairly dense tensors. -The H2O-128-RPA-TZ.inp input file with MIN_BLOCK_SIZE 5 runs in 4104.855 seconds on 32 nodes, versus -3710.013 seconds with a block size of 6. +The H2O-128-RPA-TZ.inp input file with MIN_BLOCK_SIZE 5 runs in 4105 seconds on 32 nodes, versus +3710 seconds with a block size of 6.