Diffusion lammps (master) History

lammps/examples
masterc59bcf31d1c2558c6f41e55…

Dec 22 2016

USER-DPD: update example input and output (see commits 3faa57 and eff7238)
c301d70333a9
·Tim Mattox on Dec 22 2016, 23:32.
USER-DPD: update reference output to reflect changes from commit eff7238
ba96fcc15a3f
·Tim Mattox on Dec 22 2016, 22:21.

Nov 22 2016

Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into…
647c6f00ce2b
·Axel Kohlmeyer on Nov 22 2016, 20:51.
small typo and changes
237307eda238
·dstelter92 on Nov 22 2016, 18:16.
bugfix when parsing mpirun
d58dd4f15989
·dstelter92 on Nov 22 2016, 18:13.
added readme for grem examples
ae70f1090f18
·dstelter92 on Nov 22 2016, 18:05.
Merge pull request #286 from akohlmey/small-fixes-and-updates
ff0441ac164e
·sjplimp / GitHub on Nov 22 2016, 16:49.

Nov 21 2016

modified temper_grem name to fit conventions, re-ran example to match
dab232c542c1
·dstelter92 on Nov 21 2016, 18:02.

Nov 18 2016

Merge branch 'master' into grem-feature
2862c2081501
·Axel Kohlmeyer on Nov 18 2016, 20:51.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
78e018829fd2
·Axel Kohlmeyer on Nov 18 2016, 20:48.
synchronize USER-SMD examples with code
635f3ce128ec
·Axel Kohlmeyer on Nov 18 2016, 14:09.

Nov 17 2016

revised temper_grem example, better file management
2a026c9ad8ea
·dstelter92 on Nov 17 2016, 18:53.
modified temper_grem example with more exchanges
4a3091f844ef
·dstelter92 on Nov 17 2016, 17:24.
Merge pull request #278 from akohlmey/pair-agni
74c0e4dd5c10
·sjplimp / GitHub on Nov 17 2016, 17:04.
Merge pull request #276 from akohlmey/doc-updates
073e8a052485
·sjplimp / GitHub on Nov 17 2016, 17:02.
Merge pull request #271 from akohlmey/tersoff-modc
2535e44991a2
·sjplimp / GitHub on Nov 17 2016, 17:00.
Merge pull request #47 from dstelter92/grem-feature
4e62e58d291d
·Axel Kohlmeyer / GitHub on Nov 17 2016, 16:04.
Re-run example with debug off
5ac2d9532ed6
·dstelter92 on Nov 17 2016, 15:43.
turned off dev mode by default in temper_grem
19ac9d295995
·dstelter92 on Nov 17 2016, 15:31.
shorter example
9f313aac75f9
·dstelter92 on Nov 17 2016, 02:43.
file cleanup
0102c5dadc3b
·dstelter92 on Nov 17 2016, 02:38.
added internal tempering in grem with example
07e46b797a29
·dstelter92 on Nov 17 2016, 02:27.

Nov 16 2016

provide fix grem example input for nvt and npt
2e7fd513d4f9
·Axel Kohlmeyer on Nov 16 2016, 22:42.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
82364d10e335
·Axel Kohlmeyer on Nov 16 2016, 22:11.
simplify multi-replica run by passing per-replica parameters as variables on…
683f514fac6a
·Axel Kohlmeyer on Nov 16 2016, 20:22.

Nov 14 2016

fix_modify is not longer needed
1c68e42ecc02
·Axel Kohlmeyer on Nov 14 2016, 19:43.
add multi-replica example for gREM
5f94b318062b
·Axel Kohlmeyer on Nov 14 2016, 16:12.
retrieve target temperature and pressure from fix npt. add sanity checks.
14c7cf419733
·Axel Kohlmeyer on Nov 14 2016, 05:18.
add example for gREM
26870f223d66
·Axel Kohlmeyer on Nov 14 2016, 05:18.

Nov 12 2016

add adatom and vacancy examples for AGNI pair style
b9770766a854
·Axel Kohlmeyer on Nov 12 2016, 00:19.

Nov 11 2016

add example demonstrating the use of fix addtorque
8e0fd8869724
·Axel Kohlmeyer on Nov 11 2016, 16:52.

Nov 9 2016

Stan bug fixes for fix reaxc/bonds/kk
9806da69f3f9
·Steve Plimpton on Nov 9 2016, 23:47.
integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU)
71ee2ecaa1e0
·Axel Kohlmeyer on Nov 9 2016, 20:52.

Nov 8 2016

added input using born/coul/dsf/cs to examples/coreshell
9de1a2a08fab
·arielzn on Nov 8 2016, 18:27.

Nov 4 2016

added examples/threebody, fix reaxc/speceies/kk
f48b71f46ba6
·Steve Plimpton on Nov 4 2016, 17:56.

Oct 27 2016

new library functions
d9891abdf4d5
·Steve Plimpton on Oct 27 2016, 17:34.

Oct 18 2016

new fix halt command, other sundry small bug fixes
2106dce2b382
·Steve Plimpton on Oct 18 2016, 21:11.

Oct 11 2016

Merge pull request #207 from timattox/USER-DPD_new_VV_for_DPD
6f1162927a78
·sjplimp / GitHub on Oct 11 2016, 21:39.
added LAST option to dump_modify thresh, more restart info printed out to screen
04f5eadcf14a
·Steve Plimpton on Oct 11 2016, 20:39.

Oct 7 2016

USER-DPD: update the USER/dpd examples and their reference outputs
9789f047d78e
·Tim Mattox on Oct 7 2016, 21:55.
USER-DPD: Added support to use VV integrator with USER-DPD if desired. Includes…
e27ed6c94a2e
·Tim Mattox on Oct 7 2016, 21:03.

Oct 6 2016

Merge pull request #199 from akohlmey/small-changes
54fc194e5b33
·sjplimp / GitHub on Oct 6 2016, 23:49.
new fix wall/gran/region command, REBO bug fix, new example log files
b3d2fb91bb6c
·Steve Plimpton on Oct 6 2016, 23:47.
clean up doc src
493873fb933d
·Steve Plimpton on Oct 6 2016, 21:00.
removed dump_modify command
fd16118cbb22
·A Bartok-Partay on Oct 6 2016, 13:02.

Oct 5 2016

adjustments to balancing weights and factors, also XOR op for formulas, if…
02bfa898eeb1
·Steve Plimpton on Oct 5 2016, 23:46.
changes to imbalance weight factors
c46be7db625e
·Steve Plimpton on Oct 5 2016, 18:33.

Sep 30 2016

Merge pull request #186 from akohlmey/small-bugfixes
91edee25302a
·sjplimp / GitHub on Sep 30 2016, 17:20.
change purge target in Makefile, also fixed one issue with Make.py
b9d0f96a1923
·Steve Plimpton on Sep 30 2016, 17:17.
include charmm22 and charmm36 cmap files and include date added signature
4337f2c240d7
·Axel Kohlmeyer on Sep 30 2016, 13:39.

Sep 29 2016

patch for allowing prd command to work with sorted atoms
446e7e736936
·Steve Plimpton on Sep 29 2016, 00:33.

Sep 27 2016

enable multi-processor NEB replicas
35705217f4bb
·Steve Plimpton on Sep 27 2016, 23:34.
sync with SVN
9a2f7386731e
·Steve Plimpton on Sep 27 2016, 23:32.
released version of weighted balancing
f9677e6d7b71
·Steve Plimpton on Sep 27 2016, 18:52.

Sep 26 2016

Merge branch 'integration' into balance2
47b52ed2ddf4
·Axel Kohlmeyer on Sep 26 2016, 21:19.
new fix cmap command
b97b9dd66188
·Steve Plimpton on Sep 26 2016, 16:40.

Sep 23 2016

new verion of balance weighting
08f0bf90253e
·Steve Plimpton on Sep 23 2016, 22:37.

Sep 21 2016

restore bugfixes and updates that were lost. flag time dependet. correct use of…
b27179bbef55
·Axel Kohlmeyer on Sep 21 2016, 13:27.

Sep 20 2016

new fix ti/spring command, remove fix ti/rs
b9b044e180df
·Steve Plimpton on Sep 20 2016, 18:44.

Sep 14 2016

Merge pull request #27 from akohlmey/small-bugfixes
a69e059be324
·sjplimp / GitHub on Sep 14 2016, 01:11.

Sep 13 2016

clean-up of example files
fe2fca4e9b3b
·Steve Plimpton on Sep 13 2016, 22:58.
final version of pair vashishta/table
944289b018a7
·Steve Plimpton on Sep 13 2016, 22:45.
ignore *.mod generated by fortran compilers
18cacb8e1dab
·Axel Kohlmeyer on Sep 13 2016, 15:36.

Sep 8 2016

update vashishta pair style example
7de51430504e
·Axel Kohlmeyer on Sep 8 2016, 23:21.

Sep 7 2016

created vashishta/table variant
43b05a60c70e
·Steve Plimpton on Sep 7 2016, 19:56.

Aug 28 2016

updated and slightly refactored tabulation for vashishta pair style
ebce76c7f063
·Axel Kohlmeyer on Aug 28 2016, 05:05.
new fix flow/gauss command
c80dad002883
·Steve Plimpton on Aug 28 2016, 00:25.

Aug 22 2016

add run 0 to USER-TALLY examples to enforce shake constraints on step 0
2a6561e52af0
·Axel Kohlmeyer on Aug 22 2016, 20:32.

Aug 10 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15466 f3b2605a-c512-4ea7…
3349f7e14366
·sjplimp on Aug 10 2016, 01:25.

Aug 5 2016

Fixed error in ave/time version
1780c86b8601
·athomps on Aug 5 2016, 19:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15437 f3b2605a-c512-4ea7…
3fe162a42d13
·sjplimp on Aug 5 2016, 17:11.

Jul 30 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15399 f3b2605a-c512-4ea7…
ee86bd2463f0
·sjplimp on Jul 30 2016, 16:45.

Jul 13 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15300 f3b2605a-c512-4ea7…
b3aeb43a93c4
·sjplimp on Jul 13 2016, 23:35.

Jun 28 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15225 f3b2605a-c512-4ea7…
cec2f2518f68
·sjplimp on Jun 28 2016, 15:23.

Jun 7 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15150 f3b2605a-c512-4ea7…
ab7e896a76db
·sjplimp on Jun 7 2016, 20:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15149 f3b2605a-c512-4ea7…
0129ff9696c7
·sjplimp on Jun 7 2016, 20:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15148 f3b2605a-c512-4ea7…
b5abf9342bc2
·sjplimp on Jun 7 2016, 20:16.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15145 f3b2605a-c512-4ea7…
f3d5260813c9
·sjplimp on Jun 7 2016, 20:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15144 f3b2605a-c512-4ea7…
a5fef35ebd99
·sjplimp on Jun 7 2016, 20:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15143 f3b2605a-c512-4ea7…
b107958e8097
·sjplimp on Jun 7 2016, 19:57.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15130 f3b2605a-c512-4ea7…
9c5655db7c48
·sjplimp on Jun 7 2016, 17:51.

Jun 1 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15094 f3b2605a-c512-4ea7…
5c19a0d788a7
·sjplimp on Jun 1 2016, 17:07.

May 31 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15085 f3b2605a-c512-4ea7…
4c107f450cc9
·sjplimp on May 31 2016, 18:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15084 f3b2605a-c512-4ea7…
ac14f5bc36bd
·sjplimp on May 31 2016, 18:38.

May 12 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15051 f3b2605a-c512-4ea7…
87e06310cb52
·sjplimp on May 12 2016, 18:29.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15050 f3b2605a-c512-4ea7…
62b95b6b34f4
·sjplimp on May 12 2016, 18:28.

May 11 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15034 f3b2605a-c512-4ea7…
b0eea8950347
·sjplimp on May 11 2016, 22:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15020 f3b2605a-c512-4ea7…
1463cb259841
·sjplimp on May 11 2016, 00:39.

Apr 19 2016

Added Einstein version of Green-Kubo
00f3ccf3b017
·athomps on Apr 19 2016, 01:59.

Apr 12 2016

Corrected formula for case lx != ly
cf26690feb5c
·athomps on Apr 12 2016, 16:56.
Added a script to calculate elastic compliance tensor
20f13bf13ddf
·athomps on Apr 12 2016, 03:28.

Feb 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14628 f3b2605a-c512-4ea7…
7512821dd62a
·sjplimp on Feb 15 2016, 22:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14627 f3b2605a-c512-4ea7…
507bde5b5a92
·sjplimp on Feb 15 2016, 22:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14626 f3b2605a-c512-4ea7…
ed9e16202518
·sjplimp on Feb 15 2016, 22:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14617 f3b2605a-c512-4ea7…
2d43f007d11e
·sjplimp on Feb 15 2016, 19:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14616 f3b2605a-c512-4ea7…
9ac8547feba2
·sjplimp on Feb 15 2016, 19:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14615 f3b2605a-c512-4ea7…
e7eced3711eb
·sjplimp on Feb 15 2016, 19:16.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14614 f3b2605a-c512-4ea7…
9fc1ec8d309b
·sjplimp on Feb 15 2016, 19:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14613 f3b2605a-c512-4ea7…
2ed186132013
·sjplimp on Feb 15 2016, 19:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14612 f3b2605a-c512-4ea7…
be035371f95a
·sjplimp on Feb 15 2016, 19:12.

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lammps/examples
masterc59bcf31d1c2558c6f41e55…