nwchem icelake

2 x Intel Xeon Platinum 8380 testing with a Intel M50CYP2SB2U (SE5C6200.86B.0022.D08.2103221623 BIOS) and ASPEED on Ubuntu 20.04 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 2105023-IB-NWCHEMICE98
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May 02 2021
  32 Minutes
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May 02 2021
  32 Minutes
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nwchem icelakeProcessorMotherboardChipsetMemoryDiskGraphicsNetworkOSKernelDesktopDisplay ServerCompilerFile-SystemScreen Resolution122 x Intel Xeon Platinum 8380 @ 3.40GHz (80 Cores / 160 Threads)Intel M50CYP2SB2U (SE5C6200.86B.0022.D08.2103221623 BIOS)Intel Device 099816 x 32 GB DDR4-3200MT/s Hynix HMA84GR7CJR4N-XN2 x 7682GB INTEL SSDPF2KX076TZ + 2 x 800GB INTEL SSDPF21Q800GB + 3841GB Micron_9300_MTFDHAL3T8TDP + 960GB INTEL SSDSC2KG96ASPEED2 x Intel X710 for 10GBASE-T + 2 x Intel E810-C for QSFPUbuntu 20.045.11.0-051100-generic (x86_64)GNOME Shell 3.36.4X Server 1.20.8GCC 9.3.0ext41024x768OpenBenchmarking.orgKernel Details- Transparent Huge Pages: madviseCompiler Details- --build=x86_64-linux-gnu --disable-vtable-verify --disable-werror --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++,gm2 --enable-libstdcxx-debug --enable-libstdcxx-time=yes --enable-multiarch --enable-multilib --enable-nls --enable-objc-gc=auto --enable-offload-targets=nvptx-none=/build/gcc-9-HskZEa/gcc-9-9.3.0/debian/tmp-nvptx/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-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_pstate powersave - CPU Microcode: 0xd000270Security Details- itlb_multihit: Not affected + l1tf: Not affected + mds: Not affected + meltdown: Not affected + 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 Enhanced IBRS IBPB: conditional RSB filling + srbds: Not affected + tsx_async_abort: Not affected

NWChem

NWChem is an open-source high performance computational chemistry package. Per NWChem's documentation, "NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters." Learn more via the OpenBenchmarking.org test page.

OpenBenchmarking.orgSeconds, Fewer Is BetterNWChem 7.0.2Input: C240 Buckyball214008001200160020001860.61876.01. (F9X) gfortran options: -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lga -larmci -lpeigs -l64to32 -lopenblas -lpthread -lrt -llapack -lnwcblas -lmpi_usempif08 -lmpi_mpifh -lmpi -lcomex -lm -m64 -ffast-math -std=legacy -fdefault-integer-8 -finline-functions -O2