Diff for "bdfbenchmark"

Differences between revisions 12 and 14 (spanning 2 versions)

= BDF Benchmark=

Contents

These data are used to assess BDF and also benchmark CPU and compilers.

Molecules and basis sets used in benchmarks

No.	Hostname	Location	Name	OS	CPU/MEM	NCOREs
Node01	AMD-Radoen VII	NWU	BSuo	Cent OS 7.6	i9-9900K/64G	8

Platform	DNA-1 .		Taxol		Compiler and flags
Node01	SCF ENE	SCF Grad	SCF ENE	SCF Grad	ifort, -O2, gcc -O2

-  ⇤ ← Revision 12 as of 2019-09-14 03:46:14 → 
  Size: 999
  Editor: bsuo
  Comment:
+   ← Revision 14 as of 2019-09-14 05:22:24 → ⇥
  Size: 846
  Editor: bsuo
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 Line 17:
-|| No.  || Hostname            || Location || Name || OS                 || CPU/MEM         || NCOREs ||  Compiler and flag ||
||PL1  ||AMD-Radoen VII   ||NWU        || BSuo  ||Cent OS 7.6  || i9-9900K/64G || 8              || ifort, gcc, FFLAG=-O2, CFLAG= -O2 ||
+|| No.         || Hostname            || Location || Name || OS                 || CPU/MEM         || NCOREs ||
||Node01 ||AMD-Radoen VII ||NWU ||BSuo ||Cent OS 7.6 ||i9-9900K/64G ||8 ||
-Line 25:
+Line 24:
-Molecule 1 :  DNA-1, cc-pvDZ, the basis sets are optimized for general contraction. Molecule 2 : BLC monomer, def2-SVP,  the basis sets are optimized for general contraction. Molecule 2 : BLC monomer, def2-SVP,  the basis sets are optimized for general contraction.
+||Platform |||| DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center">Compiler and flags ||
||Node01 || SCF ENE ||SCF Grad ||SCF ENE ||SCF Grad ||ifort, -O2, gcc -O2 ||

Molecule	Basis sets	Natoms	NBFs
DNA-1	cc-pVDZ	120	2100