qmcpack1

4 x Intel Xeon Gold 6130 testing with a Dell PowerEdge R940 [0D41HC] (2.15.1 BIOS) and Matrox G200eW3 on Debian GNU/Linux 11 via the Phoronix Test Suite.

Compare your own system(s) to this result file with the Phoronix Test Suite by running the command: phoronix-test-suite benchmark 2308153-NE-QMCPACK1518
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Performance Per
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Date
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  Test
  Duration
patched
August 15 2023
  1 Hour, 35 Minutes
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qmcpack1OpenBenchmarking.orgPhoronix Test Suite4 x Intel Xeon Gold 6130 @ 3.70GHz (64 Cores / 128 Threads)Dell PowerEdge R940 [0D41HC] (2.15.1 BIOS)Intel Sky Lake-E DMI3 Registers24 x 32 GB DDR4-2666MT/s 36ASF4G72PZ-2G6D11600GB Dell Flash PM1725b 1.6TB AIC + 1600GB Dell Flash NVMe PM1725 1.6TB AIC + 480GB INTEL SSDSC2KG480G7RMatrox G200eW34 x Intel X710 for 10GbE SFP+Debian GNU/Linux 116.1.38 (x86_64)1.0.2GCC 10.2.1 20210110ext41024x768ProcessorMotherboardChipsetMemoryDiskGraphicsNetworkOSKernelVulkanCompilerFile-SystemScreen ResolutionQmcpack1 BenchmarksSystem Logs- Transparent Huge Pages: always- --build=x86_64-linux-gnu --disable-vtable-verify --disable-werror --enable-bootstrap --enable-checking=release --enable-clocale=gnu --enable-default-pie --enable-gnu-unique-object --enable-languages=c,ada,c++,go,brig,d,fortran,objc,obj-c++,m2 --enable-libphobos-checking=release --enable-libstdcxx-debug --enable-libstdcxx-time=yes --enable-link-mutex --enable-multiarch --enable-multilib --enable-nls --enable-objc-gc=auto --enable-offload-targets=nvptx-none=/build/gcc-10-Km9U7s/gcc-10-10.2.1/debian/tmp-nvptx/usr,amdgcn-amdhsa=/build/gcc-10-Km9U7s/gcc-10-10.2.1/debian/tmp-gcn/usr,hsa --enable-plugin --enable-shared --enable-threads=posix --host=x86_64-linux-gnu --program-prefix=x86_64-linux-gnu- --target=x86_64-linux-gnu --with-abi=m64 --with-arch-32=i686 --with-build-config=bootstrap-lto-lean --with-default-libstdcxx-abi=new --with-gcc-major-version-only --with-multilib-list=m32,m64,mx32 --with-target-system-zlib=auto --with-tune=generic --without-cuda-driver -v - Scaling Governor: intel_pstate performance (EPP: performance) - CPU Microcode: 0x2006e05- Python 3.9.2- itlb_multihit: KVM: Mitigation of VMX disabled + l1tf: Mitigation of PTE Inversion; VMX: conditional cache flushes SMT vulnerable + mds: Mitigation of Clear buffers; SMT vulnerable + meltdown: Mitigation of PTI + mmio_stale_data: Mitigation of Clear buffers; SMT vulnerable + retbleed: Mitigation of IBRS + spec_store_bypass: Mitigation of SSB disabled via prctl + spectre_v1: Mitigation of usercopy/swapgs barriers and __user pointer sanitization + spectre_v2: Mitigation of IBRS IBPB: conditional STIBP: conditional RSB filling PBRSB-eIBRS: Not affected + srbds: Not affected + tsx_async_abort: Mitigation of Clear buffers; SMT vulnerable

qmcpack1qmcpack: Li2_STO_aeqmcpack: simple-H2Oqmcpack: FeCO6_b3lyp_gmsqmcpack: FeCO6_b3lyp_gmspatched192.2659.785351.30428.91OpenBenchmarking.org

QMCPACK

QMCPACK is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code making use of MPI for this benchmark of the H20 example code. QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids. QMCPACK is supported by the U.S. Department of Energy. Learn more via the OpenBenchmarking.org test page.

OpenBenchmarking.orgTotal Execution Time - Seconds, Fewer Is BetterQMCPACK 3.16Input: Li2_STO_aepatched4080120160200SE +/- 2.62, N = 3192.261. (CXX) g++ options: -fopenmp -foffload=disable -finline-limit=1000 -fstrict-aliasing -funroll-all-loops -ffast-math -march=native -O3 -pthread -lm -ldl

OpenBenchmarking.orgTotal Execution Time - Seconds, Fewer Is BetterQMCPACK 3.16Input: simple-H2Opatched1326395265SE +/- 0.04, N = 359.791. (CXX) g++ options: -fopenmp -foffload=disable -finline-limit=1000 -fstrict-aliasing -funroll-all-loops -ffast-math -march=native -O3 -pthread -lm -ldl

OpenBenchmarking.orgTotal Execution Time - Seconds, Fewer Is BetterQMCPACK 3.16Input: FeCO6_b3lyp_gmspatched80160240320400SE +/- 0.11, N = 3351.301. (CXX) g++ options: -fopenmp -foffload=disable -finline-limit=1000 -fstrict-aliasing -funroll-all-loops -ffast-math -march=native -O3 -pthread -lm -ldl

OpenBenchmarking.orgTotal Execution Time - Seconds, Fewer Is BetterQMCPACK 3.16Input: FeCO6_b3lyp_gmspatched90180270360450SE +/- 6.90, N = 9428.911. (CXX) g++ options: -fopenmp -foffload=disable -finline-limit=1000 -fstrict-aliasing -funroll-all-loops -ffast-math -march=native -O3 -pthread -lm -ldl