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| #acl SomeUser:read,write | ##acl bsuo,wangzikuan,mayj:read,write All:read ##master-page:HelpTemplate ##master-date:Unknown-Date #format wiki = BDF Benchmark = <<TableOfContents(4)>> These data are used to assess BDF and also benchmark CPU and compilers. |
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| BDF Benchmark. These data are used to evalulate BDF and also benchmark CPU and compilers. | == Molecules and basis sets used in benchmarks == ||Molecule ||Basis sets ||Natoms ||NBFs || ||DNA-1 ||cc-pVDZ ||62 ||625 || |
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| == SCF energy and gradient calculated with ERI and Schwarz prescreeening == | == 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 || Unbuntu 18.04.2 || i7-8809G 3.1GH/32G || 4 || MKL|| ||Node06 ||Ryzen7||COSCAR/CNIC ||YJMa || Unbuntu 18.04.3 || Ryzen7-3700X 3.6G/64G || 8 || MKL|| == SCF energy and gradient : ERI and Schwarz prescreeening == All times in the following tables are the wall time in seconds. ||<style="text-align:center" |2>Platform ||<style="text-align:center" |2>NCores ||||<style="text-align:center">DNA-1 . ||||<style="text-align:center">Taxol ||<style="text-align:center" |2>Fortran ||<style="text-align:center" |2>C ||<style="text-align:center" |2>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 ||4 ||333.9 ||87.9 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||985098074af19ec 2019/09/14 || ||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 || ||Node06 ||4 || 437.7 ||120.6 ||NA ||NA ||gfortran 7.4.0, -O2 ||gcc 7.4.0, -O2 ||9b9a2996570b20e 2019/09/15 || Computational time from the third party program. ||<style="text-align:center" |2>Platform ||<style="text-align:center" |2>NCores ||||<style="text-align:center">DNA-1 . ||||<style="text-align:center">Taxol ||<style="text-align:center" |2>Fortran ||<style="text-align:center" |2>C ||<style="text-align:center" |2>Program || ||SCF Ene. ||SCF Grad. ||SCF Ene. ||SCF Grad. || ||Node05 ||4 || 453.1 ||122.6 ||NA ||NA || NA || NA || Package1/MPI || ||Node01 ||8 || 315.1 ||82.4 ||NA ||NA || NA || NA || Package1/MPI || |
BDF Benchmark
Contents
These data are used to assess BDF and also benchmark CPU and compilers.
Molecules and basis sets used in benchmarks
Molecule |
Basis sets |
Natoms |
NBFs |
DNA-1 |
cc-pVDZ |
62 |
625 |
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 |
Unbuntu 18.04.2 |
i7-8809G 3.1GH/32G |
4 |
MKL |
Node06 |
Ryzen7 |
COSCAR/CNIC |
YJMa |
Unbuntu 18.04.3 |
Ryzen7-3700X 3.6G/64G |
8 |
MKL |
SCF energy and gradient : ERI and Schwarz prescreeening
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 |
4 |
333.9 |
87.9 |
NA |
NA |
ifort 17.0.5, -O2 |
gcc 4.8.5, -O2 |
985098074af19ec 2019/09/14 |
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 |
Node06 |
4 |
437.7 |
120.6 |
NA |
NA |
gfortran 7.4.0, -O2 |
gcc 7.4.0, -O2 |
9b9a2996570b20e 2019/09/15 |
Computational time from the third party program.
Platform |
NCores |
DNA-1 . |
Taxol |
Fortran |
C |
Program |
||
SCF Ene. |
SCF Grad. |
SCF Ene. |
SCF Grad. |
|||||
Node05 |
4 |
453.1 |
122.6 |
NA |
NA |
NA |
NA |
Package1/MPI |
Node01 |
8 |
315.1 |
82.4 |
NA |
NA |
NA |
NA |
Package1/MPI |