68ce9c8a6f
modify C++23 compilation workflow to test both GCC and Clang
2025-05-30 06:12:12 -04:00
e43acf24ea
small optimization
2025-05-30 01:20:32 -04:00
765701b924
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2025-05-30 01:15:48 -04:00
5b65c4938f
avoid problems with consteval
2025-05-29 23:43:02 -04:00
8f56874d07
Merge pull request #4527 from martok/fix-gauss
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Add fix ave/moments
2025-05-29 15:22:10 -04:00
06af3b8c4a
Fix typo in doc/src/fix_ave_moments.rst
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Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com >
2025-05-29 14:39:39 -04:00
66c2e4f324
improve documentation of moment corrections
2025-05-29 14:27:16 +02:00
8f9806ec72
remove / comment-out unused parameters
2025-05-29 06:36:03 -04:00
13304707aa
add missing override
2025-05-29 06:30:24 -04:00
cea8d22a87
remove undocumented and unused define and related unused array
2025-05-29 06:30:15 -04:00
f839532cf6
silence compiler warnings
2025-05-29 05:37:01 -04:00
f12d1d3c5b
we only need the MPI C library support for loading liblammps.so dynamically
2025-05-29 05:34:51 -04:00
3dadcab047
remove dead code and redundant implementation.
2025-05-29 05:04:20 -04:00
f5cc752648
update magic file and point to origin
2025-05-28 23:18:16 -04:00
ce074d475f
additional small changes to doc page and code comment
2025-05-29 01:03:28 +02:00
8254107095
remove unused variable "quoteflag"
2025-05-28 17:43:06 -04:00
1ddc64b885
eliminate warning (doesn't change results since we don't compute pair forces)
2025-05-28 16:47:55 -04:00
46b0e48ef3
clarify use of pair-wise additive pair style requirement as go-between for many-body potentials.
2025-05-28 11:22:39 -04:00
747ed4244f
documentation updates based on review
2025-05-28 13:04:27 +02:00
ce44faddcf
correct discuss FFT benchmark timing for PPPM
2025-05-27 23:40:52 -04:00
5ff0f05933
more details in serial performance summary
2025-05-27 18:07:48 -04:00
6843424dad
add version tag, rewrap, minor tweaks to doc page.
2025-05-27 10:38:41 -04:00
d59f7d3381
Merge branch 'develop' into fix-gauss
2025-05-27 10:34:07 -04:00
d6a0d3bacf
small update
2025-05-27 07:37:42 -04:00
df3467a114
update error message
2025-05-27 07:36:14 -04:00
f5c51af9bc
demonstrate how serial and parallel performance can change
2025-05-27 01:15:18 -04:00
06b06fd991
only use prototype for PIMPL struct in KOKKOS classes
2025-05-26 17:57:15 -04:00
6ea16aead1
we only need the MPI C library support for loading liblammps.so dynamically
2025-05-26 17:56:26 -04:00
2e775034f9
clarify and improve formatting
2025-05-26 03:03:37 -04:00
1f758bcf8e
more discussion of items that affect LAMMPS serial and parallel performance
2025-05-26 02:35:30 -04:00
f8665fdf4e
add a more explicit warning about using hybrid for many-body potentials
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this summarizes advice that has to be given recurringly in the LAMMPS forum
2025-05-26 01:49:01 -04:00
8181224bca
discuss in more details factors that affect performance (WIP)
2025-05-25 05:04:59 -04:00
2436bd4411
provide some more talking points for comparison of KOKKOS and GPU package
2025-05-25 05:04:37 -04:00
730cf8bcf5
add false positive
2025-05-24 02:42:27 -04:00
e9dc43c2da
move and rename example folder for fix neighbor/swap. update inputs. add logs.
2025-05-22 14:27:37 -04:00
d70409181c
Examples for accelerated diffusion using KMC-MD method
2025-05-22 14:27:23 -04:00
ef6cdbf00e
Cleaned options reading index error
2025-05-22 11:49:15 -04:00
6800e8bb39
step LAMMPS-GUI version number
2025-05-21 08:01:28 -04:00
594953ed0b
refactor fix neighbor/swap
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- plug memory leak
- modernize access to computes
- tighten checks
- modernize and improve error messages
- better check for known keywords when processing atom types
- support for typelabels
2025-05-21 07:29:34 -04:00
b92414349d
update expand_args() unit tester with new error message
2025-05-20 21:49:28 -04:00
bc07696ce9
small correction for wildcard expansion
2025-05-20 21:18:07 -04:00
21394574ed
stop with error, if trying to use wildcard for vector-style variable without upper bound
2025-05-20 18:11:28 -04:00
a443e6ea5e
properly forward file and line number for grid ID parsing
2025-05-20 18:10:40 -04:00
2744647c75
Merge pull request #4594 from akohlmey/collected-small-changes
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Collected small changes
2025-05-19 22:13:37 -04:00
b3402eaae8
Merge pull request #4424 from jtavenner-dev/kmc
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add fix neighbor/swap
2025-05-19 20:57:00 -04:00
b9b59bd23c
small clarifications and corrections. Sync with current state of affairs
2025-05-19 11:31:42 -04:00
a821654ef5
correct error message
2025-05-19 11:30:51 -04:00
2968a62937
continue refactoring for bio force field and water moldel discussions
2025-05-17 23:30:18 -04:00
e393b9803b
add information about the OPC model to the TIP4P howto
2025-05-17 22:41:42 -04:00
63ee449dc1
reformulate description of force components
2025-05-17 21:15:48 -04:00
