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
031fab210f
update unittest for change in compute pair/local
2025-05-15 23:28:46 -04:00
629ec2eabe
update for consistency with docs
2025-05-15 23:16:31 -04:00
5fd4d6bb87
remove directionCorrection and update docs for compute pair/local and compute bond/local
2025-05-15 23:15:59 -04:00
c3c0180649
correctly check for 32bit integer overflow
2025-05-15 08:15:35 -04:00
19cfd08eb8
correctly enable GPU package and make fix imd wait in background for bucky+cnt example
2025-05-15 08:15:01 -04:00
179d4f0148
work around C++ error
2025-05-15 02:53:51 -04:00
32588f075e
remove assignments of variables to themselves
2025-05-15 02:53:12 -04:00
01bde55e9a
match all argument types for powint()
2025-05-13 12:53:03 -04:00
68d2414b59
Merge branch 'fix-kokkos-log2' of https://github.com/Luthaf/lammps into collected-small-changes
2025-05-13 12:52:15 -04:00
9ba50df9d8
Select one overload of log2 for the kokkos build
2025-05-13 16:09:13 +02:00
83fa2cbc93
enable PotentialFileReader class to change line buffer size
2025-05-13 06:02:10 -04:00
fdd91e597e
add a few more tests for extracted global properties
2025-05-13 02:44:05 -04:00
75907ccf91
add support to extract eflag/vflag_atom/global as global properties
2025-05-13 02:32:27 -04:00
2bcac9efba
fix spelling issue
2025-05-12 12:13:05 -04:00
ef89edc4c6
Additional edits
2025-05-09 14:53:27 -06:00
bb62f46404
Merge branch 'kmc' of https://github.com/jtavenner-dev/lammps into kmc
2025-05-09 14:27:05 -06:00
17da04f07b
Cleaned up language errors
2025-05-09 14:25:08 -06:00
6436cc87b7
Corrected inconsistent voro-ID compute references and examples
2025-05-09 14:23:03 -06:00
3215141d9e
Merge pull request #4584 from navlalli/update-docs
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Update fix qtpie/reaxff and fix qeq/rel/reaxff docs
2025-05-08 01:59:10 -04:00
3be9a40bf8
Merge branch 'develop' into update-docs
2025-05-08 01:09:17 -04:00
b69e8fff1f
Merge pull request #4587 from akohlmey/collected-small-changes
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Collected small changes and fixes
2025-05-08 01:07:29 -04:00
458c0844a8
fix typo
2025-05-07 17:44:38 -04:00
22cddeee78
fix spelling in comments
2025-05-07 16:49:43 -04:00
60fe08c328
clarify and rewrap
2025-05-07 15:47:35 -04:00
38dffe2283
Properly processing >1 fix set force
2025-05-07 15:42:57 -04:00
45944c4dc9
Fixing passed arg from type to index
2025-05-07 15:42:40 -04:00
6c2f11ce75
Merge branch 'develop' into update-docs
2025-05-07 13:21:39 -06:00
