search

baoilleach / qmspeedtest

Quantum Chemistry speed test
BSD 2-Clause "Simplified" License
11 stars 10 forks source link

NWChem-6.3 number of geometry steps off-by-one #6

Open mbanck opened 10 years ago

mbanck commented 10 years ago

The geometry optimization output starts with step 0 in NWChem, but I think this step should be counted as well:

@ 0 -648.48659096 0.0D+00 0.03735 0.00694 0.00000 0.00000 67.7

Thus, the actual number of geometry steps would 20, not 19 for the NWChem-6.3 calculations (modulo the possible issues from #5)

baoilleach commented 10 years ago

Good catch. Numbering things from 0 is dumb though. I just want to put that on the record. :-)

On 5 January 2014 15:42, Michael Banck notifications@github.com wrote:

The geometry optimization output starts with step 0 in NWChem, but I think this step should be counted as well:

@ 0 -648.48659096 0.0D+00 0.03735 0.00694 0.00000 0.00000 67.7

Thus, the actual number of geometry steps would 20, not 19 for the NWChem-6.3 calculations (modulo the possible issues from #5https://github.com/baoilleach/qmspeedtest/issues/5 )

— Reply to this email directly or view it on GitHubhttps://github.com/baoilleach/qmspeedtest/issues/6 .