5fd323fe32
simplify example folder for ilp/graphene/hbn potential
...
- flatten directory structure
- remove CPU time and reduce excess precision from output
- delete redundant and unused files
- regenerate reference outputs
2019-08-01 14:24:47 -04:00
fa6a990536
reduce output precision to default and don't output per-step cpu time
2019-08-01 13:31:52 -04:00
76bac4cedc
Fix communication bug of ILP
2019-08-01 16:39:42 +03:00
8f5cd8661f
Fix communication bug of ILP
2019-08-01 16:38:19 +03:00
602b4a47c0
Fix failing regression test
2019-07-30 10:37:27 -06:00
88523fdd6e
Merge pull request #1529 from rupertnash/compute_momentum
...
add compute momentum command
2019-07-29 22:51:29 -04:00
7043b9f620
Merge pull request #1548 from jrgissing/bond/react-clarify-how-stabilization-works
...
Bond/react clarify how stabilization works
2019-07-29 19:55:24 -04:00
243ce8dbfc
Merge branch 'master' into compute_momentum
2019-07-22 09:48:08 +01:00
c2643a519e
Clarified explanation of new example3
2019-07-19 13:29:39 +01:00
57fd9723a5
Added comment on new duplex3
2019-07-19 12:30:01 +01:00
7bf9757755
Updated input and log files, amended comment in data files
2019-07-19 11:57:58 +01:00
32728375b9
add test script for compute momentum
2019-07-01 13:39:32 +01:00
af8103433c
add stabilized vs unstabilized examples
2019-06-30 22:13:12 -06:00
e9666f585f
update log files for kolmogorov/crespi/full potential
2019-06-17 15:46:54 -04:00
92615bda3a
update kolmogorov/crespi/full example input for recent change in REBO
2019-06-17 07:38:11 -04:00
805cc18b2d
Merge branch 'master' into e3b
2019-05-12 22:22:31 -05:00
2f580380a4
adjust drip potential example for new requirements for pair style rebo. recreate log files
2019-05-09 12:29:38 -04:00
47cf17e5c8
Merge branch 'master' into pair_drip
2019-05-09 12:19:41 -04:00
da75fc3eaa
incorporate compute_pe_e3b into compute_pair
2019-05-08 09:05:09 -05:00
db54b03751
Force line length to 80
2019-05-04 22:55:22 -05:00
24e41bc085
Update doc and examples due to the change of parameters
2019-05-04 22:24:05 -05:00
fd3eade6d2
update reference date and examples for changes in REBO
2019-05-04 20:42:36 -04:00
795cdf456f
simplify example and skip the system generation step, so it gives consistent results in serial and parallel
2019-04-25 19:02:35 -04:00
ba7882c1ff
Add parameter file and example
2019-04-19 14:17:57 -05:00
69e7a2a237
add e3b water model
2019-04-16 11:32:47 -05:00
0d78c7b43d
fix elstop: Rename to fix electron/stopping
2019-04-04 09:57:15 +03:00
8c99752cec
Add fix elstop to USER-MISC
...
Implements inelastic energy loss for fast particles in solids.
2019-03-26 10:08:20 +02:00
c555f7e2ed
update permissions
2019-02-28 17:52:53 -05:00
14e6c126a8
Merge pull request #1314 from charlessievers/OptimizedDynamicalMatrix
...
add command to compute the Dynamical Matrix
2019-02-28 17:08:36 -05:00
7062bc862e
remove third_order command and ASE based examples to be added in a new pull request
2019-02-28 15:21:48 -05:00
286112ffbc
count each force computation as one simulation step. this avoids accessing uninitialized data, too.
2019-02-28 11:00:55 -05:00
326a97624e
Merge pull request #1317 from ornladios/adios2-master
...
USER-ADIOS package with ADIOS 2.x
2019-02-27 17:24:12 -05:00
73401d02c0
convert a couple of inputs from using pair style reax to reax/c
2019-02-27 16:08:41 -05:00
3ad268739b
Add dump adios to PDF build. Update example config with better documentation
2019-02-20 17:02:48 -05:00
2de01cef45
Dump atom/adios and dump custom/adios command notifications
2019-02-20 16:21:07 -05:00
a4b9542ba9
remove personal runconf file. cleanup ADIOS2 xml config file for example
2019-02-20 09:02:24 -05:00
410d79d8b7
Add an example for USER/adios based on the balance example
2019-02-20 09:02:24 -05:00
35d2de298f
added license information to all files
...
updated documentation
added example file
added graphene structure
2019-02-15 18:49:23 -05:00
4b8621e7ef
Added additional tutorials for the dynamical matrix calculator
2019-02-11 19:46:22 -08:00
adebe90315
Optimized Dynamical Matrix
2019-02-01 21:55:29 -08:00
7606529f03
Merge pull request #1302 from akohlmey/combined-user-fep-soft-updates
...
Combined USER-FEP related updates
2019-01-31 22:57:51 +01:00
ccdfde4978
Update example log file
2019-01-30 15:16:35 +01:00
536e34974a
Merge branch 'soft_class2_potentials' of https://github.com/evoyiatzis/lammps into combined-user-fep-soft-updates
2019-01-24 15:33:30 +01:00
60b137f241
Add examples for the USER-YAFF package
2019-01-22 10:09:10 +01:00
1dbdadcf89
Add files via upload
2019-01-14 09:53:10 +01:00
7a4b6526de
Create in.deletion
2019-01-14 09:52:28 +01:00
16b8c94aae
Add files via upload
2019-01-14 09:49:37 +01:00
62b4c69360
Create in.insertion
2019-01-14 09:48:40 +01:00
261122d59c
Update README
2019-01-14 09:43:13 +01:00
7323179de3
rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z
2019-01-03 17:30:16 -05:00
