61ff5250ee
add extra communication of special neighbors when using angle constraints
2022-02-10 16:17:56 -05:00
e94854d54f
always initialize arrays with extra grid points for non-periodic to support switching with change_box
2022-02-10 15:57:41 -05:00
9b1a267d85
fix another memory grid deallocation bug. delete before number of levels changes
2022-02-10 15:32:07 -05:00
ab1e68eb42
fix memory access bug with changing box volume/grid
2022-02-10 14:41:25 -05:00
6366972ef4
remove dead code and reduce compiler warnings
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# Conflicts:
# src/RIGID/fix_rigid_small.cpp
2022-02-10 14:41:09 -05:00
44ded1c1fe
Reorder fields init in IntelBuffer ctor
2022-02-10 14:19:51 -05:00
df00d2225a
Remove unused variable
2022-02-10 14:13:55 -05:00
75f32a60a5
Add missing curly braces
2022-02-10 14:13:43 -05:00
a17a45c761
Fix large number of sign-compare warnings
2022-02-10 11:19:13 -05:00
4f36dad942
Removed the bogus loop in numdiff and manually se the factors in numdiff.
2022-02-10 11:51:03 +01:00
efa5db4c58
ELECTRODE package
2022-02-10 11:33:38 +01:00
4d6fcb3a8b
Merge branch 'develop' of https://github.com/lammps/lammps into Elastic_stress before comiting to pull request
2022-02-08 16:46:23 +01:00
9833e5bc66
Hopefully got compute_born_matrix numdiff method working. Also added two BORN_MATRIX examples.
2022-02-08 16:40:52 +01:00
8e2581042e
remove unused local variables
2022-02-07 20:30:36 -05:00
78cf0365e6
bugfixes
2022-02-08 02:13:42 +01:00
b01716472b
Merge branch 'develop' into collected-small-changes
2022-02-07 19:59:10 -05:00
b75c306543
Merge pull request #3035 from rbberger/kokkos_unittests
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Add force style tests for Kokkos OpenMP
2022-02-07 19:57:09 -05:00
2445f85dde
Merge branch 'develop' into collected-small-changes
2022-02-07 17:08:03 -05:00
e4b5245f4d
Merge pull request #3116 from akohlmey/build-kokkos-staticlib
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Build KOKKOS package updates for Python module and Windows compatibility
2022-02-07 16:36:46 -05:00
2dfeb96fda
Merge pull request #3115 from rbberger/pylammps_update
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PyLammps update
2022-02-07 15:09:10 -05:00
a7084c8fdb
Merge remote-tracking branch 'origin/develop' into kokkos_unittests
2022-02-07 13:04:59 -05:00
ba89ad546a
Tried to make the fusion with Aidan Thomps modification of compute_born + several headers issues (essentially adding override flag to virtual methods)
2022-02-07 00:12:27 +01:00
a110b1d475
1) Added born_matrix method to bond_harmonic, angle_cosine_squared and dihedral_nharmonic
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2) Changed compute_born_matrix so it can takes arguments pair bond angle dihedral to output only selected elements. Also moved flags to creator method and added error/warning messages
2022-02-06 20:00:55 +01:00
2548c49876
use fmtlib for formatted output
2022-02-05 17:01:47 -05:00
8209ae9513
fix optional argument parsing bug
2022-02-05 17:01:13 -05:00
d91c1ff1f0
Merge pull request #3110 from stanmoore1/dump_balance
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Fix issue in new dump balance command
2022-02-05 15:56:17 -05:00
a2ff443838
Use utils::flush_buffers() in error.cpp and thermo.cpp
2022-02-04 18:00:47 -05:00
50a7d4e7fc
Add utils::flush_buffers()
2022-02-04 17:53:36 -05:00
f45663bfc2
Simplify loop structure to fix issues
2022-02-04 11:45:28 -08:00
293d529ee9
Add lammps_flush_buffers() library function
2022-02-04 10:40:05 -05:00
c0bae49956
simplify with new API and address coverity scan warning
2022-02-04 07:28:59 -05:00
652ff43f64
Got a good match with some Born elements with P != 0
2022-02-03 21:58:25 -07:00
ea0b4f0f33
Got a good match with some Born elements with P != 0
2022-02-03 18:16:21 -07:00
7cd9975e29
Fixed one obvious error in numdiff version, matching analytic quite well for P~=0, need to fix addon term
2022-02-03 17:44:47 -07:00
2137ad04fd
remove non-portable custom (and unused) profiling support code
2022-02-03 17:13:10 -05:00
b06d4a3300
exclude_cutoff to exclude_radius
2022-02-03 21:58:14 +01:00
3ba85bc68d
replace VLA with explicit new/delete
2022-02-03 15:23:09 -05:00
c6a17b900e
just call exit() on windows instead forwarding the SEGV signal
2022-02-03 13:31:24 -05:00
efcb402fdc
Merge pull request #3111 from stanmoore1/kk_compile
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Changes needed to compile LAMMPS with Kokkos upstream
2022-02-02 11:45:55 -05:00
172f88a0d5
Merge pull request #3104 from ohenrich/cg-dna
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CG-DNA unit test and performance enhancement
2022-02-01 18:30:13 -05:00
8f07289ed7
Changes needed to compile LAMMPS with latest Kokkos develop
2022-02-01 15:00:40 -07:00
e15ca1eeef
Fix bug in dump balance
2022-02-01 10:23:25 -08:00
fa200f606b
Update from upstream
2022-01-31 20:01:10 -07:00
76c57d54c1
Merge pull request #3102 from akohlmey/mpi-stubs-simplify
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Porting unit tests to run natively on Windows
2022-01-31 21:37:48 -05:00
1da12feafc
Prepared for implementation of exclude
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- maxtries returned as separate option
- errors for incompatible options (var with single + new)
2022-02-01 00:46:15 +01:00
fad47312e6
Update from upstream
2022-01-31 16:31:46 -07:00
1b6f850d42
Prepared for implementation
2022-02-01 00:17:21 +01:00
91614b64d2
Update from upstream
2022-01-31 15:42:05 -07:00
a6a2492282
Merge pull request #3082 from stanmoore1/reax_count
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Improve PairReaxFFKokkos neigh list algorithm
2022-01-31 17:26:25 -05:00
b2916339a4
Add NeedDup_v and AtomicDup_v helpers to KOKKOS
2022-01-31 13:42:03 -05:00
