|
|
f159c57f08
|
Adding square roots to inf norm instances in min.cpp
|
2020-04-13 08:15:59 -06:00 |
|
|
|
51e3f9dcda
|
Commit JT 033020
- modified all spin pairs (match nve)
- correct doc min_modify
- correct code max norm (square values)
- added draft nvt validation
|
2020-03-30 08:09:11 -06:00 |
|
|
|
c732ccc0f8
|
remove trailing whitespace
|
2020-01-30 17:02:06 -05:00 |
|
|
|
489b7eb2a2
|
Merge branch 'master' into adaptglok
|
2019-11-27 11:12:00 -05:00 |
|
|
|
549c8ee734
|
Renamed: adaptglok -> fire2
|
2019-10-24 14:11:16 +02:00 |
|
|
|
0067a5b0fe
|
add support for pressatomflag=2 to compute.h and vflag=8 to integrate.cpp and min.cpp to indicate centroid atomic stress computation
|
2019-10-04 17:34:15 +09:00 |
|
|
|
b6b022b610
|
whitespace cleanup: remove trailing blanks
|
2019-11-03 11:03:39 -05:00 |
|
|
|
661238f627
|
try to fix code processing norms for minimizers that looked incorrect
|
2019-10-14 16:40:24 +02:00 |
|
|
|
d9306a5865
|
Commit JT 092419
- added inf norm option
|
2019-09-24 13:58:56 -06:00 |
|
|
|
a31aa5debc
|
Merge branch 'master' of github.com:alxvov/lammps into OSO
|
2019-09-23 14:22:26 -06:00 |
|
|
|
bc0ff0db61
|
Commit2 JT 092319
- added enum to min.h (for norm choice)
- completed doc min_modify
- corrected torque tol issue in spin/min
|
2019-09-23 13:48:33 -06:00 |
|
|
|
56e1a05287
|
Commit JT 092319
- modified norm input in min_modify
- corrected doc/src/min_modify.txt
- added expression of the norms
- added a min max method in src/min.h
|
2019-09-23 11:12:31 -06:00 |
|
|
|
de78e309cf
|
Resolved merge conflict by accepting incomming changes
|
2019-09-19 15:59:38 +02:00 |
|
|
|
02e6ce32ea
|
Add Kokkos version of minimize
|
2019-08-28 09:41:15 -06:00 |
|
|
|
b5621b2c90
|
Merge branch 'master' of github.com:alxvov/lammps into OSO
Conflicts:
src/SPIN/neb_spin.cpp
|
2019-07-30 09:14:49 -06:00 |
|
|
|
c5b7a36eeb
|
Commit JT 072619
- added a min_style option for norm type (euclidean or Max)
- adapted and tested spin minimizers
- adapted (net tested) regular minimizers
|
2019-07-26 17:33:49 -06:00 |
|
|
|
256531a29a
|
put implementation header first for all remaining main folder source files
|
2019-07-03 19:34:13 -04:00 |
|
|
|
96744c4933
|
more include file cleanup
|
2019-06-30 15:53:17 -04:00 |
|
|
|
c2e4009106
|
Remove option relaxbox from adaptglok: wrong behavior with non-P boundaries. Code cleanup.
|
2019-05-29 10:37:53 +02:00 |
|
|
|
9f08b1c316
|
finalize merge
|
2019-05-27 16:43:06 +02:00 |
|
|
|
a726362888
|
Commit JT 032519
- adding all min files into new branch
- preparing branch for pull request of spin minimizer
|
2019-03-25 12:57:42 -06:00 |
|
|
|
beb9cf6ead
|
Correct default value for tmax
|
2018-09-14 18:17:57 +02:00 |
|
|
|
69860a7944
|
Merge branch 'master' into adaptglok
|
2018-08-13 10:59:36 +02:00 |
|
|
|
e4071d7f46
|
replace C-style include files with their C++ equivalents
|
2018-04-27 18:00:24 -04:00 |
|
|
|
f586d7c197
|
Merge remote-tracking branch 'upstream/master'
|
2018-03-21 18:06:06 +01:00 |
|
|
|
99d5957a01
|
make default argument of virtual function Neighbor::build() explicit
|
2018-02-22 08:42:36 -05:00 |
|
|
|
0966e14e73
|
more changes to rRESPA neighbor lists
|
2017-10-17 17:33:01 -06:00 |
|
|
|
00bbe7c612
|
New stopping criterion based on v.f number. Timestep reset moved to min.*
|
2017-09-06 11:57:29 +02:00 |
|
|
|
a296c43d78
|
flag to control the initial delay for dtshrink
|
2017-09-01 20:49:32 +02:00 |
|
|
|
0d901e8535
|
Final polish of boxrelax. Updated documentation.
|
2017-08-16 20:01:16 +02:00 |
|
|
|
6345e6b760
|
Finalized boxrelax option
|
2017-08-16 16:54:49 +02:00 |
|
|
|
a2cf4e98b7
|
partially adding boxrelax
|
2017-08-16 11:48:41 +02:00 |
|
|
|
a438d2c856
|
Removing relaxbox code. Cleanup of the code. Add some parameter check. Improved documentation.
|
2017-08-15 17:02:58 +02:00 |
|
|
|
d156263f54
|
Add relax_box function. Adapted documentation.
|
2017-08-11 13:39:13 +02:00 |
|
|
|
8053375a72
|
Remove un-necessary option adaptstep in adaptglok. Adapted documentation.
|
2017-08-07 17:35:24 +02:00 |
|
|
|
bf85b04aaf
|
New options adaptstep and halfstepback in adaptglok. Adapted documentation.
|
2017-08-04 16:43:23 +02:00 |
|
|
|
f9315a7ad9
|
Correct calculation of the Forces within the Verlet integrator. Updated doc.
|
2017-07-17 14:10:17 +02:00 |
|
|
|
e5e630ee09
|
new integrator to adaptblok: standard Euler (idem lammps-Fire)
|
2017-07-14 14:23:00 +02:00 |
|
|
|
89c9c32c30
|
multi-integrator version of adaptglok: semi-implicit Euler, Verlet and Leap Frog
|
2017-07-12 21:58:23 +02:00 |
|
|
|
5055b2ab7d
|
Merge remote-tracking branch 'upstream/master'
|
2017-07-11 20:04:26 +02:00 |
|
|
|
9c9f6933cd
|
final cleanup? min_modify options, quick documentation
|
2017-07-11 17:46:24 +02:00 |
|
|
|
7d1a76f6a5
|
more cleanup, var name, remove screen output
|
2017-07-11 16:17:21 +02:00 |
|
|
|
fe940abecf
|
update
|
2017-06-30 18:35:59 +02:00 |
|
|
|
a714b57741
|
make neighbor list reset message for minimization more explicit
|
2017-06-22 19:07:57 -04:00 |
|
|
|
7f49ee8fd7
|
print warning about minimization energy with fix box/relax
|
2017-05-03 15:33:22 -04:00 |
|
|
|
49dd9449b8
|
fix gcmc updates from Aidan, trimming of output for replica commands
|
2017-04-11 08:35:09 -06:00 |
|
|
|
f6a819580c
|
pair TIP4P bug fix for cutoffs >> box size
|
2017-01-06 09:57:27 -07:00 |
|
|
|
b936d69f12
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15393 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2016-07-29 14:28:58 +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 |
|
|
|
86fc7d455c
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14767 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2016-03-22 00:17:14 +00:00 |
|
