##acl bsuo,wangzikuan,mayj:read,write All:read ##master-page:HelpTemplate ##master-date:Unknown-Date #format wiki = BDF Benchmark = <> These data are used to assess BDF and also benchmark CPU and compilers. == Molecules and basis sets used in benchmarks == ||Molecule ||Level of theory ||Natoms ||NBFs || ||DNA-1 ||HF/cc-pVDZ ||62 ||625 || ||Bacteriochlorophyll a ||GB3LYP/def2-SV(P) ||140 ||1076 || ||Bacteriochlorophyll a dimer ||GB3LYP/def2-SV(P) ||280 ||2152 || ||Bacteriochlorophyll a trimer ||GB3LYP/def2-SV(P) ||420 ||3228 || == Benchmark platforms == ||No. ||Hostname ||Location ||Name ||OS ||CPU/MEM ||NCOREs ||Mathlib || ||Node01 ||AMD-Radoen VII ||NWU ||BSuo ||Cent OS 7.6 ||i9-9900K 3.6G/64G ||8 ||MKL || ||Node02 ||Bsuo-Mac ||NWU ||BSuo ||MacOS 10.14.4 ||i7-8559U 2.7G/16G ||4 ||Netlib || ||Node03 ||gpu-amd ||NWU ||Bsuo ||CenOS 6.6 ||i7-4790K 3.6G/32G ||4 ||MKL || ||Node04 ||gpu02 ||NWU ||Bsuo ||CentOS 7.6 ||E5-2680v4 2.4GH/128G ||28 ||MKL || ||Node05 ||Bsuo-NCU ||NWU ||Bsuo ||Ubuntu 18.04.2 ||i7-8809G 3.1GH/32G ||4 ||MKL || ||Node06 ||Ryzen7 ||COSCAR/CNIC ||YJMa ||Ubuntu 18.04.3 ||Ryzen7-3700X 3.6G/64G ||8 ||MKL || ||Node07 ||Actinium2 ||PKU ||wzk ||Debian 3.2.60 ||E5-2660v3 2.6G/256G ||20 ||MKL || ||Node08 ||3950X-RadeonVII ||NWU ||Bsuo ||Centos 7.7 ||Ryzen9-3950X 3.5G/128G ||16 ||MKL || ||Node09 ||3970X-2080Ti ||NWU ||Bsuo ||Centos 7.7 ||Ryzen TR-3970X 3.7G/128G ||32 ||MKL || ||Node10 ||YuleChem ||NWU ||Bsuo ||Centos 7.7 ||Ryzen7-5800X 3.6G/32G ||8 ||MKL || ||Node11 ||mw01 ||NWU ||Leird||Centos 7.7 ||i9-10900K 3.7G/32G ||10 ||MKL || == SCF energy and gradient : ERI and Schwartz prescreening == All times in the following tables are the wall time in seconds. ||Platform ||NCores ||||DNA-1 . ||||Taxol ||Fortran ||C ||BDF Version || ||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. || ||Node01 ||8 ||212.9 ||59.3 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||Node01 ||8 ||213.1 ||45.0 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||2d56ebf41bbbd73 2019/09/20 || ||Node01 ||4 ||333.9 ||87.9 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||Node01 ||4 ||336.5 ||65.8 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||2d56ebf41bbbd73 2019/09/20 || ||Node02 ||4 ||977.7 ||276.8 ||NA ||NA ||gfortran 7.4.0, -Ofast ||gcc 7.4.0, -Ofast ||985098074af19ec 2019/09/14 || ||Node03 ||4 ||539.2 ||144.7 ||NA ||NA ||ifort 13.0.1, -O2 ||gcc 6.1.0, -O2 ||9b9a2996570b20e 2019/09/15 || ||Node04 ||8 ||321.3 ||91.2 ||NA ||NA ||ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 ||9b9a2996570b20e 2019/09/15 || ||Node04 ||4 ||568.2 ||167.1 ||NA ||NA ||ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 ||9b9a2996570b20e 2019/09/15 || ||Node04 ||28 ||99.6 ||27.9 ||NA ||NA ||ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 ||9b9a2996570b20e 2019/09/15 || ||Node05 ||4 ||438.1 ||115.1 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 7.4.0, -O2 ||9b9a2996570b20e 2019/09/15 || ||Node05 ||4 ||443.7 ||87.2 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 7.4.0, -O2 ||2d56ebf41bbbd73 2019/09/20 || ||Node06 ||4 ||437.7 ||120.6 ||NA ||NA ||gfortran 7.4.0, -O2 ||gcc 7.4.0, -O2 ||9b9a2996570b20e 2019/09/15 || ||Node06 ||8 ||238.9 ||65.7 ||NA ||NA ||gfortran 7.4.0, -O2 ||gcc 7.4.0, -O2 ||8ff772715c86625c 2019/09/19 || ||Node08 ||8 ||190.2 ||35.3 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.0, -O2 ||2d56ebf41bbbd73 2019/09/20 || ||Node08 ||16 ||106.2 ||19.5 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.0, -O2 ||2d56ebf41bbbd73 2019/09/20 || ||Node09 ||8 ||188.3 ||35.3 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.0, -O2 ||2d56ebf41bbbd73 2019/09/20 || ||Node09 ||32 ||53.5 ||9.6 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.0, -O2 ||2d56ebf41bbbd73 2019/09/20 || ||Node10 ||8 ||132.1 ||39.8 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 8.5.0, -O2 ||1b9ac67257bac087 2022/01/05 || ||Node10 ||8 ||132.9 ||40.2 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 8.5.0, -O2 ||2d56ebf41bbbd73 2022/01/05 || || Node11 || 4 || 331.7 || 87.3 || NA || NA || ifort 19.0.4, -O2 || icc 19.0.4, -O2 || 9b9a2996570b20e 2019/09/15 || || Node11 || 8 || 179.6 || 49.4 || NA || NA || ifort 19.0.4, -O2 || icc 19.0.4, -O2 || 9b9a2996570b20e 2019/09/15 || Notice: version Hash number is incomplete. Test results of bacteriochlorophyll and its oligomers: DFT calculation. GB3lyp. Bcl-1: SCF Niter=20, ESCF=-3008.7079347095 ||Platform ||NCores ||||monomer ||||dimer ||||trimer ||Fortran ||C ||BDF Version || ||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. || ||Node07 ||20 ||741.0 ||151.4 ||4380.3 ||872.6 ||12214.0 ||1640.6 ||ifort 15.0.0, -O2 ||icpc 15.0.0, -O2 ||f53d2661688d444 2019/09/15 || ||Node01 ||8 ||974.5 ||222.3 ||NA ||NA ||NA ||NA ||ifort 17.0.5, -O2 ||icpc 17.0.5, -O2 ||fe2a8ebbb59dcb67 2019/09/17 || ||Node01 ||8 ||974.5 ||194.3 ||5691.1 ||915.2 ||13997.6 ||2190.7 ||ifort 17.0.5, -O2 ||icpc 17.0.5, -O2 ||2d56ebf41bbbd737 2019/09/20 || Computational time from the third party programs. ||Platform ||NCores ||||DNA-1 . ||||Taxol ||Fortran ||C ||Program || ||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. || ||Node01 ||8 ||315.1 ||91.1/49.7 ||NA ||NA ||NA ||NA ||Package1/MPI || ||Node01 ||4 ||333.4 ||93.4/90.1 ||NA ||NA ||NA ||NA ||Package1/MPI || ||Node05 ||4 ||453.1 ||122.6/118.9 ||NA ||NA ||NA ||NA ||Package1/MPI || ||Node05 ||4 ||242.7 ||65.4 ||NA ||NA ||NA ||NA ||Package2/SHMM || ||Node05 ||4 ||443.2 ||87.2 ||NA ||NA ||NA ||NA ||BDF/OpenMP ||