|
|
b51d06b3ea
|
Change default binsize for Kokkos if running on GPUs
|
2019-03-12 15:33:28 -06:00 |
|
|
|
c3acb3e4ef
|
Merge pull request #1361 from akohlmey/collected-small-changes
Collected small changes for the next patch release
|
2019-03-08 12:11:59 -05:00 |
|
|
|
4e2ebf7feb
|
Merge pull request #1352 from mkanski/reax_var_atoms
A partial fix for ReaxFF failure when the number of atoms increases during a simulation
|
2019-03-07 15:44:15 -05:00 |
|
|
|
2077df5465
|
Merge pull request #1363 from stanmoore1/kk_deprecated
Remove deprecated code in KOKKOS package
|
2019-03-07 15:42:58 -05:00 |
|
|
|
e62746ef27
|
protect group command against options that require unavailble properties resulting in segfaults
|
2019-03-07 15:38:23 -05:00 |
|
|
|
a5c93e75a5
|
ignore src/lmpgitversion.h
|
2019-03-07 15:12:22 -05:00 |
|
|
|
3bc815efe8
|
fix a memory leak in fix bocs
|
2019-03-07 15:11:33 -05:00 |
|
|
|
9cb2a56194
|
Remove deprecated Kokkos code
|
2019-03-07 10:47:40 -07:00 |
|
|
|
0edc588458
|
Replace deprecated Kokkos capacity() with span()
|
2019-03-07 10:23:17 -07:00 |
|
|
|
f0e48931e4
|
Remove deprecated KOKKO_HAVE macros
|
2019-03-07 10:17:32 -07:00 |
|
|
|
9408dd6e92
|
use simpler way whether we are inside a git checkout in conventional build
|
2019-03-06 18:41:43 -05:00 |
|
|
|
4e632d1b79
|
implement another suggestion from @junghans
|
2019-03-06 17:32:08 -05:00 |
|
|
|
2918dae87e
|
correct variable name and path to find the local .git folder
|
2019-03-06 17:12:41 -05:00 |
|
|
|
fe56cf04bc
|
simplify the detection of whether the source folder is checked out from a local git repo
|
2019-03-06 17:04:14 -05:00 |
|
|
|
436e02aa6e
|
small corrections/clarifications to the pull request template
|
2019-03-06 16:59:17 -05:00 |
|
|
|
c0ce8591e7
|
Merge pull request #1358 from ellio167/kim-link-update
Update openkim.org urls in various places
|
2019-03-06 12:22:12 -05:00 |
|
|
|
b628e3b1b6
|
Update openkim.org urls in various places
|
2019-03-06 10:26:03 -06:00 |
|
|
|
4a17cb3467
|
Merge pull request #1357 from akohlmey/embed-git-revision
Embed git branch and revision info into LAMMPS class
|
2019-03-05 23:31:16 -05:00 |
|
|
|
c5a3b034ce
|
implement various suggestions to improve the use of git information gathered
|
2019-03-05 17:29:34 -05:00 |
|
|
|
bfa950a7e9
|
Added initialization for grown arrays
|
2019-03-05 22:40:10 +01:00 |
|
|
|
390fc873bc
|
Merge pull request #1355 from julient31/bfo_spin
bugfix update for SPIN package
|
2019-03-05 14:27:28 -05:00 |
|
|
|
6b8a768f6c
|
Merge pull request #1356 from akohlmey/address-user-smtbq-vla-issue
Address Variable-Length-Array issues, memory leaks, uninitialized data access issues in USER-SMTBQ
|
2019-03-05 14:26:30 -05:00 |
|
|
|
1c7d191988
|
also print git version (if available) in multi-partition runs and in help message
|
2019-03-05 09:03:12 -05:00 |
|
|
|
1e573bd557
|
when compiling LAMMPS in a git checkout, embed and print git branch and revision info into the executable
|
2019-03-05 08:35:53 -05:00 |
|
|
|
bc4a80d9e8
|
Merge pull request #1354 from akohlmey/collected-small-fixes
Collected small fixes and updates for the next patch release
|
2019-03-05 00:55:36 -05:00 |
|
|
|
fa7b5ecfa3
|
disable chimet array in pair style smtbq, which was never set anywhere
|
2019-03-05 00:45:40 -05:00 |
|
|
|
6ed8fbbd51
|
handle uninitialized data access issues and out-of-bounds access for single element calculations
|
2019-03-04 18:01:55 -05:00 |
|
|
|
0d1524526a
|
work around the remaining variable length array cases. fix an off-by-one error, too.
|
2019-03-04 17:26:55 -05:00 |
|
|
|
ab0c35be93
|
Commit JT 030419
- correction of pair_spin calculations
- corrects an error between i and ii lists in single/pair calc.
|
2019-03-04 08:04:11 -07:00 |
|
|
|
849e52040a
|
Merge branch 'clean-master2' of github.com:julient31/lammps into bfo_spin
|
2019-03-04 07:51:12 -07:00 |
|
|
|
5ecbb8bd01
|
fix int vs. bigint issue and add NULL file pointer check to dynamical_matrix
|
2019-03-01 09:46:13 -05:00 |
|
|
|
30ee2f3d78
|
avoid windows portability issues with int32_t
|
2019-03-01 09:37:38 -05:00 |
|
|
|
0f0a65bb48
|
plug small memory leak in USER-ADIOS
|
2019-03-01 09:37:33 -05:00 |
|
|
|
d8845b6817
|
Added initialization of the entire num_bonds and num_hbonds arrays
|
2019-03-01 13:13:11 +01:00 |
|
|
|
5486896876
|
Merge pull request #1350 from akohlmey/next-patch-release
Step version string for next patch release
patch_28Feb2019
|
2019-02-28 17:56:51 -05:00 |
|
|
|
47b0c77dd9
|
replace variable length arrays with std::vector
|
2019-02-28 17:53:50 -05:00 |
|
|
|
fbc9cf8354
|
fix huge memory leak
|
2019-02-28 17:53:17 -05:00 |
|
|
|
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 |
|
|
|
50fef541c2
|
add x-ref
|
2019-02-28 15:50:59 -05:00 |
|
|
|
5fd033c0a2
|
add one more false positive required by recent changes
|
2019-02-28 15:49:48 -05:00 |
|
|
|
1d2eab5e1b
|
update attribution information in Package details documentation
|
2019-02-28 15:26:36 -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 |
|
|
|
9298fe7868
|
fix segfault and copy-n-modify issues with third order command
|
2019-02-28 14:45:42 -05:00 |
|
|
|
16946d8c6d
|
integrate dynamical_matrix command into LAMMPS manual
|
2019-02-28 14:45:07 -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 |
|
|
|
80392224cd
|
Merge pull request #1351 from ellio167/kim-2.0.1
Bump KIM API version to 2.0.1
|
2019-02-27 17:21:30 -05:00 |
|
|
|
b60f0f754c
|
small tweaks to USER-ADIOS docs
|
2019-02-27 17:18:08 -05:00 |
|
|
|
6bd56c2a85
|
update author attribution
|
2019-02-27 17:08:13 -05:00 |
|
