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fa6a990536
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reduce output precision to default and don't output per-step cpu time
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2019-08-01 13:31:52 -04:00 |
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76bac4cedc
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Fix communication bug of ILP
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2019-08-01 16:39:42 +03:00 |
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8f5cd8661f
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Fix communication bug of ILP
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2019-08-01 16:38:19 +03:00 |
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602b4a47c0
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Fix failing regression test
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2019-07-30 10:37:27 -06:00 |
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88523fdd6e
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Merge pull request #1529 from rupertnash/compute_momentum
add compute momentum command
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2019-07-29 22:51:29 -04:00 |
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7043b9f620
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Merge pull request #1548 from jrgissing/bond/react-clarify-how-stabilization-works
Bond/react clarify how stabilization works
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2019-07-29 19:55:24 -04:00 |
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243ce8dbfc
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Merge branch 'master' into compute_momentum
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2019-07-22 09:48:08 +01:00 |
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c2643a519e
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Clarified explanation of new example3
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2019-07-19 13:29:39 +01:00 |
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57fd9723a5
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Added comment on new duplex3
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2019-07-19 12:30:01 +01:00 |
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7bf9757755
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Updated input and log files, amended comment in data files
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2019-07-19 11:57:58 +01:00 |
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32728375b9
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add test script for compute momentum
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2019-07-01 13:39:32 +01:00 |
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af8103433c
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add stabilized vs unstabilized examples
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2019-06-30 22:13:12 -06:00 |
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87e6fda820
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Merge remote-tracking branch 'upstream/master'
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2019-06-19 18:52:47 -04:00 |
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395a9d3739
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Fold hma compute into USER-MISC
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2019-06-19 16:12:15 -04:00 |
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e9666f585f
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update log files for kolmogorov/crespi/full potential
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2019-06-17 15:46:54 -04:00 |
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92615bda3a
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update kolmogorov/crespi/full example input for recent change in REBO
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2019-06-17 07:38:11 -04:00 |
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45a2f9ae68
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Merge remote-tracking branch 'upstream/master'
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2019-06-10 16:15:07 -04:00 |
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805cc18b2d
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Merge branch 'master' into e3b
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2019-05-12 22:22:31 -05:00 |
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2f580380a4
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adjust drip potential example for new requirements for pair style rebo. recreate log files
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2019-05-09 12:29:38 -04:00 |
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47cf17e5c8
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Merge branch 'master' into pair_drip
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2019-05-09 12:19:41 -04:00 |
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da75fc3eaa
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incorporate compute_pe_e3b into compute_pair
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2019-05-08 09:05:09 -05:00 |
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db54b03751
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Force line length to 80
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2019-05-04 22:55:22 -05:00 |
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24e41bc085
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Update doc and examples due to the change of parameters
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2019-05-04 22:24:05 -05:00 |
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fd3eade6d2
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update reference date and examples for changes in REBO
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2019-05-04 20:42:36 -04:00 |
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795cdf456f
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simplify example and skip the system generation step, so it gives consistent results in serial and parallel
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2019-04-25 19:02:35 -04:00 |
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ba7882c1ff
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Add parameter file and example
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2019-04-19 14:17:57 -05:00 |
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69e7a2a237
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add e3b water model
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2019-04-16 11:32:47 -05:00 |
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0d78c7b43d
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fix elstop: Rename to fix electron/stopping
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2019-04-04 09:57:15 +03:00 |
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bbec50bef1
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Add HMA examples
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2019-03-29 15:06:49 -04:00 |
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8c99752cec
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Add fix elstop to USER-MISC
Implements inelastic energy loss for fast particles in solids.
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2019-03-26 10:08:20 +02:00 |
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c555f7e2ed
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update permissions
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2019-02-28 17:52:53 -05:00 |
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14e6c126a8
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Merge pull request #1314 from charlessievers/OptimizedDynamicalMatrix
add command to compute the Dynamical Matrix
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2019-02-28 17:08:36 -05:00 |
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7062bc862e
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remove third_order command and ASE based examples to be added in a new pull request
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2019-02-28 15:21:48 -05:00 |
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286112ffbc
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count each force computation as one simulation step. this avoids accessing uninitialized data, too.
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2019-02-28 11:00:55 -05:00 |
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326a97624e
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Merge pull request #1317 from ornladios/adios2-master
USER-ADIOS package with ADIOS 2.x
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2019-02-27 17:24:12 -05:00 |
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73401d02c0
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convert a couple of inputs from using pair style reax to reax/c
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2019-02-27 16:08:41 -05:00 |
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3ad268739b
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Add dump adios to PDF build. Update example config with better documentation
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2019-02-20 17:02:48 -05:00 |
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2de01cef45
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Dump atom/adios and dump custom/adios command notifications
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2019-02-20 16:21:07 -05:00 |
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a4b9542ba9
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remove personal runconf file. cleanup ADIOS2 xml config file for example
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2019-02-20 09:02:24 -05:00 |
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410d79d8b7
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Add an example for USER/adios based on the balance example
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2019-02-20 09:02:24 -05:00 |
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35d2de298f
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added license information to all files
updated documentation
added example file
added graphene structure
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2019-02-15 18:49:23 -05:00 |
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4b8621e7ef
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Added additional tutorials for the dynamical matrix calculator
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2019-02-11 19:46:22 -08:00 |
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adebe90315
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Optimized Dynamical Matrix
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2019-02-01 21:55:29 -08:00 |
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7606529f03
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Merge pull request #1302 from akohlmey/combined-user-fep-soft-updates
Combined USER-FEP related updates
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2019-01-31 22:57:51 +01:00 |
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ccdfde4978
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Update example log file
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2019-01-30 15:16:35 +01:00 |
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536e34974a
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Merge branch 'soft_class2_potentials' of https://github.com/evoyiatzis/lammps into combined-user-fep-soft-updates
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2019-01-24 15:33:30 +01:00 |
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60b137f241
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Add examples for the USER-YAFF package
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2019-01-22 10:09:10 +01:00 |
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1dbdadcf89
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Add files via upload
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2019-01-14 09:53:10 +01:00 |
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7a4b6526de
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Create in.deletion
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2019-01-14 09:52:28 +01:00 |
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16b8c94aae
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Add files via upload
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2019-01-14 09:49:37 +01:00 |
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