TABLE OF CONTENTS
37d-neb_vs_flo_vs_sbco
DESCRIPTION
How to time calculations in PWTK. In this example, we compare the NEB vs FLO vs SBCO performance for the dissociation of N2O @ Pd(110).
EXAMPLE SOURCE FILE
SOURCE
# NEB input_pushpop { # ::pwtk::measure_time times the execuation of a script set t_neb [measure_time { import neb-N2OPd.pwtk }] } # FLO input_pushpop { # execute the flo_n2o.pwtk script and measure the execution time set t_flo [measure_time { import flo-N2OPd.pwtk }] } # SBCO input_pushpop { # for a fair comparison with FLO & NEB, redefine 'sbco_run' to # turn the auto-feature ON and post-relax OFF; this way the # sbco_n2o.pwtk script can be reused proc sbco_run {head} { SBCO { auto = true post_relax = false } ::pwtk::sbco_run $head } # execute the sbco_n2o.pwtk script and measure the execution time set t_sbco [measure_time { import sbco-N2OPd.pwtk }] } # printout print " Summary: NEB calculation took : $t_neb seconds FLO calculation took : $t_flo seconds SBCO calculation took : $t_sbco seconds "