7ec7745640
make neighbor list settings, status, and bond/angle/dihedral/improper lists available to library interface
2025-05-05 05:21:18 -04:00
8949a6262d
Use "Contact the LAMMPS developers" consistently and add an errorurl() to such errors
2025-03-27 19:04:32 -04:00
5e61e6c0dc
move update to cutneighmin from neighbor lists requests with explicit cutoff to a better location
2025-02-14 19:11:07 -05:00
33026e5fd3
correctly compute cutneighmin when multiple requests with different cutoff exist
2025-02-14 18:41:08 -05:00
22eb984e68
expand deprecation warnings
2025-02-01 22:37:52 -05:00
d17186a8fa
remove multi/old from docs and print deprecation warning when used
...
also convert error messages to use new error location indicator API
2025-02-01 15:29:27 -05:00
6c16b1de74
must not set to unique if request is for skip list. only check for smallest pair cutoff.
2025-01-16 10:26:48 -05:00
f273116681
prevent the neighbor list re-ordering from getting stuck
2025-01-16 10:18:16 -05:00
36dcb294b3
we need tighter checks, also on the smallest pairwise cutoff, before we can re-use a default neighbor list for an occasional list with an explicit cutoff
2025-01-16 00:23:47 -05:00
47b5b2dfa3
throw error when trying to use neigh_modify exclude with dynamic groups
2024-08-21 10:34:20 -04:00
1c42a06f1b
use enums instead of numbers.
2024-07-24 15:59:55 -04:00
20fb6a4279
add typelabel support to neigh_modify exclude type
2024-07-24 10:21:20 -04:00
572c511830
sanity check that occasionsal list is assigned to an NPair class
2024-07-22 14:37:13 -06:00
445251d569
simplify logic for checking whether occasional neight list needs to be rebuilt
2024-07-22 14:11:04 -06:00
1ec24db123
remove redundant and problem causing NP_INTRA flag
2024-06-10 06:46:22 -04:00
325350dce4
small tweaks
2024-06-09 12:03:40 -04:00
91b9308d4f
initial version of pair style hybrid/molecular
2024-06-09 07:02:18 -04:00
8f61bc57d2
move xhold checks caller-side
...
this also allows it to fall-back on do-nothing rather than crash
2024-05-22 10:02:52 +02:00
7b728cd434
No need to go through the whole list if one atom has moved enough to trigger re-compute of the NL
2024-05-13 22:33:48 +02:00
bb471b1c86
Minimally-invasive implementation of the ipi-side modification
2024-05-13 22:33:48 +02:00
b3fc34f240
Try a (dirty) fix to the i-pi neighbor list update problem
2024-05-13 22:33:48 +02:00
aa7e2da33d
Misc small patches
2024-03-13 15:04:19 -06:00
6442e05988
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
12422ff510
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
35124fdef3
simplify and avoid direct access to the list of fixes in Modify
2024-01-21 11:50:29 -05:00
ae58fe2732
silence compiler warning
2023-12-14 15:30:13 -05:00
7679043793
Merge conflicts
2023-12-08 22:45:17 -07:00
41a5fbc025
ensure must_check is initialized
2023-12-01 20:14:22 -05:00
4608444ada
Add trim option to skip neighbor list build styles
2023-11-16 16:23:09 -07:00
6f366b8c74
Fix issues with sorting neigh list by cutoff distance
2023-11-16 16:21:59 -07:00
4f3162888b
remove debug code
2023-10-31 12:55:49 -04:00
36690a861d
correct and simplify
2023-10-27 16:33:24 -04:00
b9283cfcf6
modernize
2023-10-27 00:20:05 -04:00
9ba20864ca
Merge conflicts + intel
2023-10-22 22:34:33 -06:00
1571c96480
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
3fc809a1b9
add check for atom IDs when triclinic
2023-07-11 18:45:45 -07:00
b7024288b6
add check to disallow custom neighbor list cutoffs larger than the communication cutoff.
2023-06-29 21:20:07 -04:00
14462d8f80
join strings
2023-06-29 16:13:16 -04:00
b456beb62f
Reorganizing intel npair to work with cmake, adding intel stencil
2023-03-28 13:55:12 -06:00
7876fb7ee7
Fixing merge conflicts
2023-03-20 14:19:58 -06:00
120f5cf7f1
Minor patches to BPM, multi, and rigid
2023-03-16 15:20:18 -06:00
4b434c9a03
remove ifdefs
2023-03-08 18:40:29 -05:00
37f22c8627
Misc Improvements to GPU Package
...
- Optimizations for molecular systems
- Improved kernel performance and greater CPU overlap
- Reduced GPU to CPU communications for discrete devices
- Switch classic Intel makefiles to use LLVM-based compilers
- Prefetch optimizations supported for OpenCL
- Optimized data repack for quaternions
2023-03-05 21:03:12 -08:00
64b5ad8966
Merge branch 'develop' into amoeba-gpu
2023-01-24 20:22:59 -05:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
8af77c690c
Merge branch 'develop' into amoeba-gpu
2022-12-14 13:16:41 -06:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
...
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
082defa862
change neighbor list defaults to delay=0, every=1, check=yes
2022-10-14 04:38:30 -04:00
