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H2O-1024.inp
H2O-1024.inp
 
 
H2O-256.inp
H2O-256.inp
 
 
H2O-4096.inp
H2O-4096.inp
 
 
H2O-65536.inp
H2O-65536.inp
 
 
README.md
README.md
 
 

README.md

Quickstep - Orbital Transformation Method

Authors: V. Weber and U. Borstnik

The purpose of this benchmark is to analyse the time spent in the following linear algebra routines as displayed at the end of the cp2k output.

Main Routines:

  • make_preconditioner
  • cp_dbcsr_multiply_d
  • apply_preconditioner

Secondary Routines (separate timings for different multiplication options):

  • dbcsr_mult_NSS_NRN
  • dbcsr_mult_NRN_TRN
  • dbcsr_mult_NSN_NRN
  • dbcsr_mult_TRN_NRN
  • dbcsr_mult_NRN_NSN

Results Archive

On rosa the total run times are approximately:

Input file Number cores Runtime
H2O-256.inp 576 cores 5 min
H2O-1024.inp 576 cores 40 min
H2O-4096.inp 2304 cores 15 min
H2O-65536.inp doesn't run so far...

Runs performed with cp2k from 30.01.09 (no libdbcsr routines used), compiled with gfortran and linked to the default libraries.