8e0fd88697
add example demonstrating the use of fix addtorque
2016-11-11 10:52:50 -05:00
9806da69f3
Stan bug fixes for fix reaxc/bonds/kk
2016-11-09 15:47:50 -07:00
71ee2ecaa1
integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU)
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This includes docs, added testing and inclusion of USER-OMP support.
2016-11-09 14:52:39 -05:00
9de1a2a08f
added input using born/coul/dsf/cs to examples/coreshell
2016-11-08 18:27:44 +01:00
f48b71f46b
added examples/threebody, fix reaxc/speceies/kk
2016-11-04 10:56:04 -06:00
d9891abdf4
new library functions
2016-10-27 09:34:04 -06:00
2106dce2b3
new fix halt command, other sundry small bug fixes
2016-10-18 13:11:40 -06:00
6f1162927a
Merge pull request #207 from timattox/USER-DPD_new_VV_for_DPD
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USER-DPD: add support for using VV with DPD
2016-10-11 13:39:25 -06:00
04f5eadcf1
added LAST option to dump_modify thresh, more restart info printed out to screen
2016-10-11 12:39:52 -06:00
9789f047d7
USER-DPD: update the USER/dpd examples and their reference outputs
2016-10-07 15:55:35 -04:00
e27ed6c94a
USER-DPD: Added support to use VV integrator with USER-DPD if desired.
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Includes documentation and examples.
NOTE: VV requires very small timesteps under isoenergetic conditions.
Consider using fix_shardlow instead, since this VV support is
primarily for comparison purposes.
2016-10-07 15:03:30 -04:00
54fc194e5b
Merge pull request #199 from akohlmey/small-changes
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Collected small changes and bugfixes
2016-10-06 15:49:24 -06:00
b3d2fb91bb
new fix wall/gran/region command, REBO bug fix, new example log files
2016-10-06 15:47:41 -06:00
493873fb93
clean up doc src
2016-10-06 13:00:46 -06:00
fd16118cbb
removed dump_modify command
2016-10-06 12:02:41 +01:00
02bfa898ee
adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh
2016-10-05 15:46:20 -06:00
c46be7db62
changes to imbalance weight factors
2016-10-05 10:33:39 -06:00
91edee2530
Merge pull request #186 from akohlmey/small-bugfixes
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Collected small bugfixes and enhancements
2016-09-30 09:20:25 -06:00
b9d0f96a19
change purge target in Makefile, also fixed one issue with Make.py
2016-09-30 09:17:55 -06:00
4337f2c240
include charmm22 and charmm36 cmap files and include date added signature
2016-09-30 07:39:12 -04:00
446e7e7369
patch for allowing prd command to work with sorted atoms
2016-09-28 16:33:30 -06:00
35705217f4
enable multi-processor NEB replicas
2016-09-27 15:34:08 -06:00
9a2f738673
sync with SVN
2016-09-27 15:32:57 -06:00
f9677e6d7b
released version of weighted balancing
2016-09-27 10:52:27 -06:00
47b52ed2dd
Merge branch 'integration' into balance2
2016-09-26 15:19:48 -04:00
b97b9dd661
new fix cmap command
2016-09-26 08:40:53 -06:00
08f0bf9025
new verion of balance weighting
2016-09-23 14:37:53 -06:00
b27179bbef
restore bugfixes and updates that were lost. flag time dependet. correct use of citeme.
2016-09-21 07:27:37 -04:00
b9b044e180
new fix ti/spring command, remove fix ti/rs
2016-09-20 10:44:12 -06:00
a69e059be3
Merge pull request #27 from akohlmey/small-bugfixes
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Collected small changes and bugfixes
2016-09-13 17:11:23 -06:00
fe2fca4e9b
clean-up of example files
2016-09-13 14:58:02 -06:00
944289b018
final version of pair vashishta/table
2016-09-13 14:45:53 -06:00
18cacb8e1d
ignore *.mod generated by fortran compilers
2016-09-13 09:36:19 -04:00
7de5143050
update vashishta pair style example
2016-09-08 17:21:14 -04:00
43b05a60c7
created vashishta/table variant
2016-09-07 11:56:38 -06:00
ebce76c7f0
updated and slightly refactored tabulation for vashishta pair style
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- tables are now dimensioned by nelements instead of ntypes
- tables are only created if used
- correctly identify max size of table
- add test for illegal cutoff for tabulation
- allocated memory for tables is accounted for
- add example input using 16-bit tables
2016-08-27 23:05:17 -04:00
c80dad0028
new fix flow/gauss command
2016-08-27 16:25:01 -06:00
2a6561e52a
add run 0 to USER-TALLY examples to enforce shake constraints on step 0
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(cherry picked from commit 433741564d
2016-08-22 14:32:47 -04:00
3349f7e143
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15466 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-09 23:25:06 +00:00
1780c86b86
Fixed error in ave/time version
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15449 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-05 17:53:52 +00:00
3fe162a42d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15437 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-05 15:11:09 +00:00
ee86bd2463
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15399 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-30 14:45:26 +00:00
b3aeb43a93
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15300 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-13 21:35:51 +00:00
cec2f2518f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15225 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-28 13:23:54 +00:00
ab7e896a76
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15150 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-07 18:18:53 +00:00
0129ff9696
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15149 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-07 18:17:05 +00:00
b5abf9342b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15148 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-07 18:16:44 +00:00
f3d5260813
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15145 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-07 18:00:54 +00:00
a5fef35ebd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15144 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-07 18:00:49 +00:00
b107958e80
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15143 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-07 17:57:47 +00:00
