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356 Commits

Author SHA1 Message Date
Axel Kohlmeyer e9666f585f
update log files for kolmogorov/crespi/full potential 2019-06-17 15:46:54 -04:00
Axel Kohlmeyer 92615bda3a
update kolmogorov/crespi/full example input for recent change in REBO 2019-06-17 07:38:11 -04:00
Steven Strong 805cc18b2d
Merge branch 'master' into e3b 2019-05-12 22:22:31 -05:00
Axel Kohlmeyer 2f580380a4
adjust drip potential example for new requirements for pair style rebo. recreate log files 2019-05-09 12:29:38 -04:00
Axel Kohlmeyer 47cf17e5c8
Merge branch 'master' into pair_drip 2019-05-09 12:19:41 -04:00
Steven Strong da75fc3eaa incorporate compute_pe_e3b into compute_pair 2019-05-08 09:05:09 -05:00
Mingjian Wen db54b03751 Force line length to 80 2019-05-04 22:55:22 -05:00
Mingjian Wen 24e41bc085 Update doc and examples due to the change of parameters 2019-05-04 22:24:05 -05:00
Axel Kohlmeyer fd3eade6d2
update reference date and examples for changes in REBO 2019-05-04 20:42:36 -04:00
Axel Kohlmeyer 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
Mingjian Wen ba7882c1ff Add parameter file and example 2019-04-19 14:17:57 -05:00
Steven Strong 69e7a2a237 add e3b water model 2019-04-16 11:32:47 -05:00
Risto Toijala 0d78c7b43d fix elstop: Rename to fix electron/stopping 2019-04-04 09:57:15 +03:00
Risto Toijala 8c99752cec Add fix elstop to USER-MISC 
Implements inelastic energy loss for fast particles in solids.
 2019-03-26 10:08:20 +02:00
Axel Kohlmeyer c555f7e2ed
update permissions 2019-02-28 17:52:53 -05:00
Axel Kohlmeyer 14e6c126a8
Merge pull request #1314 from charlessievers/OptimizedDynamicalMatrix 
add command to compute the Dynamical Matrix
 2019-02-28 17:08:36 -05:00
Axel Kohlmeyer 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
Axel Kohlmeyer 286112ffbc
count each force computation as one simulation step. this avoids accessing uninitialized data, too. 2019-02-28 11:00:55 -05:00
Axel Kohlmeyer 326a97624e
Merge pull request #1317 from ornladios/adios2-master 
USER-ADIOS package with ADIOS 2.x
 2019-02-27 17:24:12 -05:00
Axel Kohlmeyer 73401d02c0
convert a couple of inputs from using pair style reax to reax/c 2019-02-27 16:08:41 -05:00
Norbert Podhorszki 3ad268739b Add dump adios to PDF build. Update example config with better documentation 2019-02-20 17:02:48 -05:00
Norbert Podhorszki 2de01cef45 Dump atom/adios and dump custom/adios command notifications 2019-02-20 16:21:07 -05:00
Norbert Podhorszki a4b9542ba9 remove personal runconf file. cleanup ADIOS2 xml config file for example 2019-02-20 09:02:24 -05:00
Norbert Podhorszki 410d79d8b7 Add an example for USER/adios based on the balance example 2019-02-20 09:02:24 -05:00
pmla 35d2de298f added license information to all files 
updated documentation
added example file
added graphene structure
 2019-02-15 18:49:23 -05:00
casievers 4b8621e7ef Added additional tutorials for the dynamical matrix calculator 2019-02-11 19:46:22 -08:00
charlie sievers adebe90315 Optimized Dynamical Matrix 2019-02-01 21:55:29 -08:00
Axel Kohlmeyer 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
PabloPiaggi ccdfde4978 Update example log file 2019-01-30 15:16:35 +01:00
Axel Kohlmeyer 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
Steven Vandenbrande 60b137f241 Add examples for the USER-YAFF package 2019-01-22 10:09:10 +01:00
Evangelos Voyiatzis 1dbdadcf89
Add files via upload 2019-01-14 09:53:10 +01:00
Evangelos Voyiatzis 7a4b6526de
Create in.deletion 2019-01-14 09:52:28 +01:00
Evangelos Voyiatzis 16b8c94aae
Add files via upload 2019-01-14 09:49:37 +01:00
Evangelos Voyiatzis 62b4c69360
Create in.insertion 2019-01-14 09:48:40 +01:00
Evangelos Voyiatzis 261122d59c
Update README 2019-01-14 09:43:13 +01:00
Axel Kohlmeyer 7323179de3 rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z 2019-01-03 17:30:16 -05:00
Axel Kohlmeyer 0a610cb482 Merge branch 'sllod' into collected-post-stable-patches 2018-12-12 00:14:33 -05:00
Axel Kohlmeyer b6b813459b update example logfiles for USER-DRUDE package 2018-12-10 11:04:52 -05:00
Axel Kohlmeyer 998a512143 update log files for USER-UEF 2018-12-07 10:19:34 -05:00
Axel Kohlmeyer e61b553bb3 update USER-MOFF log files 2018-12-07 05:54:02 -05:00
Axel Kohlmeyer 20eca799b1 update log files for USER-DIFFRACTION package 2018-12-07 05:50:39 -05:00
Axel Kohlmeyer 8ce60d8761 update USER-CGSDK and USER-COLVARS log files 2018-12-07 05:03:26 -05:00
Axel Kohlmeyer 685a8bfc62 update or add logs for USER-AWPMD, USER-BOCS, and USER-CGDNA 2018-12-07 04:32:46 -05:00
Axel Kohlmeyer cd0924ca4c add log files for USER-AWPMD examples 2018-12-07 03:49:46 -05:00
Axel Kohlmeyer 18f7e96e8a update log files for USER-PLUMED examples 2018-12-06 19:07:36 -05:00
Axel Kohlmeyer e01ba84fd2 update log files for USER-SCAFACOS 2018-12-06 19:01:20 -05:00
Axel Kohlmeyer 55077cea4d Merge branch 'lebedeva2' of https://github.com/zbych127/lammps into collected-post-stable-patches 2018-12-03 15:24:31 -05:00
Zbigniew Koziol 2d0d08093b Another attempt to add Lebedeva potential 2018-11-28 09:33:44 +01:00
Axel Kohlmeyer a91d89b516 avoid array overflows and silence compiler warnings from unused parameters 2018-11-21 09:24:10 -05:00