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lammps/examples/qeq
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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.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
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
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.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
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