Axel Kohlmeyer 799fb284c8 small updates to the QEQ package for better testing ...

- add a "warn no/yes" keyword/value pair to allow turning of the convergence warning
- add a scalar compute to retrieve the number of QEq itration from the fix
- update the buck example input to run all QEq methods from a common restart
- document changes

2021-04-20 14:00:51 -04:00

..

buck.inc

small updates to the QEQ package for better testing

2021-04-20 14:00:51 -04:00

data.aC

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12439 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-09-08 16:10:03 +00:00

data.CHO

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12439 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-09-08 16:10:03 +00:00

ffield.reax.cho

update log files for qeq and rdf-adf examples

2018-11-29 15:15:14 -05:00

in.qeq.buck

small updates to the QEQ package for better testing

2021-04-20 14:00:51 -04:00

in.qeq.reaxc

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12439 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-09-08 16:10:03 +00:00

log.20Apr21.qeq.buck.g++.1

small updates to the QEQ package for better testing

2021-04-20 14:00:51 -04:00

log.20Apr21.qeq.buck.g++.4

small updates to the QEQ package for better testing

2021-04-20 14:00:51 -04:00

log.27Nov18.qeq.reaxc.g++.1

update log files for qeq and rdf-adf examples

2018-11-29 15:15:14 -05:00

log.27Nov18.qeq.reaxc.g++.4

update log files for qeq and rdf-adf examples

2018-11-29 15:15:14 -05:00

param.qeq1

add UNITS keyword comments to fix qeq parameter files

2021-04-18 04:02:18 -04:00

param.qeq2

add UNITS keyword comments to fix qeq parameter files

2021-04-18 04:02:18 -04:00

param.qeq.reax

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12439 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-09-08 16:10:03 +00:00