qe-nwchem

Intel Core i7-5960X testing with a Gigabyte X99-UD4-CF (F24c BIOS) and NVIDIA GeForce 6600 GT 124MB on Debian 11 via the Phoronix Test Suite.

HTML result view exported from: https://openbenchmarking.org/result/2201018-NE-QENWCHEM184&sor.

qe-nwchem ProcessorMotherboardChipsetMemoryDiskGraphicsAudioNetworkOSKernelVulkanCompilerFile-SystemABCDEIntel Core i7-5960X @ 3.50GHz (8 Cores / 16 Threads)Gigabyte X99-UD4-CF (F24c BIOS)Intel Xeon E7 v3/Xeon32GB120GB INTEL SSDSC2BW12NVIDIA GeForce 6600 GT 124MBRealtek ALC1150Intel I218-VDebian 115.10.0-10-amd64 (x86_64)1.0.2GCC 10.2.1 20210110ext4OpenBenchmarking.orgKernel Details- Transparent Huge Pages: alwaysCompiler Details- --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 Processor Details- Scaling Governor: intel_cpufreq schedutil - CPU Microcode: 0x3dSecurity Details- itlb_multihit: KVM: Mitigation of VMX unsupported + l1tf: Mitigation of PTE Inversion + mds: Vulnerable: Clear buffers attempted no microcode; SMT vulnerable + meltdown: Mitigation of PTI + spec_store_bypass: Mitigation of SSB disabled via prctl and seccomp + spectre_v1: Mitigation of usercopy/swapgs barriers and __user pointer sanitization + spectre_v2: Mitigation of Full generic retpoline IBPB: conditional IBRS_FW STIBP: conditional RSB filling + srbds: Not affected + tsx_async_abort: Not affected

qe-nwchem qe: AUSURF112DifferenceStandard ErrorStandard DeviationABCDE826.571.01x832.791.01x828.641.01x7.061.48%837.231.00x0.160.03%OpenBenchmarking.org

Quantum ESPRESSO

Input: AUSURF112

OpenBenchmarking.orgSeconds, Fewer Is BetterQuantum ESPRESSO 7.0Input: AUSURF112ADBE2004006008001000SE +/- 7.06, N = 3SE +/- 0.16, N = 3826.57828.64832.79837.231. (F9X) gfortran options: -pthread -fopenmp -ldevXlib -lopenblas -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -lfftw3_omp -lfftw3 -lmpi_usempif08 -lmpi_mpifh -lmpi -lopen-rte -lopen-pal -lhwloc -ldl -levent_core -levent_pthreads -lutil -lm -lrt -lz

Phoronix Test Suite v10.8.4