nwchem 5950X new

Tests for a future article.

Compare your own system(s) to this result file with the Phoronix Test Suite by running the command: phoronix-test-suite benchmark 2102045-HA-NWCHEM59562
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February 03
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February 04
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February 04
 
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nwchem 5950X newProcessorMotherboardChipsetMemoryDiskGraphicsAudioMonitorNetworkOSKernelDesktopDisplay ServerDisplay DriverOpenGLVulkanCompilerFile-SystemScreen Resolution123AMD Ryzen 9 5950X 16-Core @ 3.40GHz (16 Cores / 32 Threads)ASUS ROG CROSSHAIR VIII HERO (WI-FI) (3202 BIOS)AMD Starship/Matisse32GB2000GB Corsair Force MP600 + 2000GBAMD Radeon VII 16GB (1801/1000MHz)AMD Vega 20 HDMI AudioASUS MG28URealtek RTL8125 2.5GbE + Intel I211 + Intel Wi-Fi 6 AX200Ubuntu 20.105.11.0-051100rc5daily20210129-generic (x86_64) 20210128GNOME Shell 3.38.2X Server 1.20.9amd4.6 Mesa 21.1.0-devel (git-824ae64 2021-02-01 groovy-oibaf-ppa) (LLVM 11.0.1)1.2.145GCC 10.2.0 + Clang 11.0.1-1~oibaf~gext41920x1080OpenBenchmarking.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++,m2 --enable-libphobos-checking=release --enable-libstdcxx-debug --enable-libstdcxx-time=yes --enable-multiarch --enable-multilib --enable-nls --enable-objc-gc=auto --enable-offload-targets=nvptx-none=/build/gcc-10-JvwpWM/gcc-10-10.2.0/debian/tmp-nvptx/usr,amdgcn-amdhsa=/build/gcc-10-JvwpWM/gcc-10-10.2.0/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-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: acpi-cpufreq performance (Boost: Enabled) - CPU Microcode: 0xa201009Security 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 Full AMD retpoline IBPB: conditional IBRS_FW STIBP: always-on 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 Buckyball12110022003300440055005086.15016.51. (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 -lopen-rte -lopen-pal -lhwloc -ldl -levent -levent_pthreads -lutil -lm -lz -lcomex -m64 -ffast-math -std=legacy -fdefault-integer-8 -finline-functions -O2