Fix_FitPartialCharges
|
Last change
on this file since eaf08f was d93d2c, checked in by Frederik Heber <heber@…>, 10 years ago |
|
FIX: Long-range forces were not added onto atom's forces.
- this was with highest level forces obtained from fragmentation for the
short-range interactions but not for the long-range interactions.
- TESTS: added additional tests to Fragmentation AnalyseFragmentationResults
to compare long-range forces written to tremolo file in the same way as is
already done with short-range.
- TESTFIX: Needed to re-calculate all Fragment result files, did for
short-range and both long-range versions. Energies slightly changed and thus
also derived values.
|
-
Property mode
set to
100644
|
|
File size:
361 bytes
|
| Line | |
|---|
| 1 | level times_total_walltime times_total_cputime times_gather_walltime times_gather_cputime
|
|---|
| 2 | 1 0.7989063263 0.798635 0.1052148342 0.104784
|
|---|
| 3 | 2 7.015316248 7.01894 0.7865450382 0.78667
|
|---|
| 4 | 3 28.50354934 28.517443 2.744204283 2.745774
|
|---|
| 5 | 4 66.68668723 66.63168 6.348536491 6.348419
|
|---|
| 6 | 5 113.7770894 113.685635 10.21257472 10.215076
|
|---|
| 7 | 6 152.8505054 152.76634 13.23065281 13.235175
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
