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_preconditionercp_dbcsr_multiply_dapply_preconditioner
Secondary Routines (separate timings for different multiplication options):
dbcsr_mult_NSS_NRNdbcsr_mult_NRN_TRNdbcsr_mult_NSN_NRNdbcsr_mult_TRN_NRNdbcsr_mult_NRN_NSN
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.