5b65c4938f
avoid problems with consteval
2025-05-29 23:43:02 -04:00
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
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
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
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
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
...
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
...
- 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
...
Collected small changes
2025-05-19 22:13:37 -04:00
b3402eaae8
Merge pull request #4424 from jtavenner-dev/kmc
...
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
