Commit Graph

18 Commits

Author SHA1 Message Date
1c749d5cf5 Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos 2017-03-17 12:09:25 -06:00
d31c591b60 Remove unneeded restart_peratom flags 2017-03-17 09:40:39 -06:00
cc1b55e031 Merging USER-DPD updates 2016-12-23 12:36:05 -07:00
3faa57a413 USER-DPD: Several updates to *_rx files:
1) Added MY_EPSILON to handle machine precision checks
2) Removed error checks for DPD-RX; enabled use with DPD-E simulations
3) Expanded the EOS functional form to allow corrections
   in the thermo file or on the command line
4) Updated naming convention from fraction to mixWtSite*
5) Changed the name of getParams() method to getMixingWeights()
6) getMixingWeights() now handles fractional and molecular weighting
7) Added optional argument (fractional or molecular) to pair_style command
8) Added argument to specify the exp6 parameter scaling method
   NOTE: Requires additional arguments in the pair coefficients,
   thus command line areguments are NOT backward-compatible.
2016-12-22 17:15:09 -05:00
07bee39002 Merge branch 'USER-DPD_whitespace' into USER-DPD_kokkos 2016-12-20 12:23:02 -05:00
c4e02a5d2b USER-DPD: more whitespace fixes 2016-12-20 11:17:11 -05:00
8474453efd Merge branch 'master' into USER-DPD_kokkos: as of 17Dec16 patch 2016-12-16 15:02:41 -05:00
eff7238ff2 USER-DPD: fix_eos*: partition all internal energy into the uMech term only
This makes our results more closely match a vetted serial implementation.
NOTE: This does make the output different from any previous versions.
Patch by Jim Larentzos.  Applied by Tim Mattox.
2016-12-16 10:25:12 -05:00
fed629c23e USER-DPD: Bugfix for fix_rx and fix_eos_table_rx to handle restart files.
Patch by Jim Larentzos.  Applied by Tim Mattox.
2016-12-15 17:10:13 -05:00
c0d6cbbdd3 Updates to Kokkos files 2016-12-15 11:18:50 -07:00
616420cda8 Initializing pointers in USER-DIFFRACTION and USER-DPD 2016-11-07 20:51:36 +01:00
adc98e07df whitespace cleanup in USER-DPD 2016-10-11 23:58:36 -04:00
a2b0840064 USER-DPD: Add atom_style compatibility checks in fix_eos_*.cpp files. 2016-10-10 13:40:33 -04:00
cff65b956a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15355 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-22 22:52:03 +00:00
a33753ae6f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15278 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-09 20:57:00 +00:00
ab2fe0113e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15223 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-28 13:20:05 +00:00
d55f968432 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-17 23:48:15 +00:00
9fbe666677 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15119 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-07 15:20:33 +00:00