7586adbb6a
Merge pull request #3029 from akohlmey/maintenance-2021-09-29
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Second round of maintenance fixes for the stable release
2022-01-06 19:58:51 -05:00
69d6ddccc5
create missing de,df table elements from linear extrapolation
2022-01-05 15:34:30 -05:00
5ae496dcef
backport array dimension bugfix for NETCDF package in simplified form
2022-01-03 19:55:23 -05:00
bc5d742623
explain that the computed force in python pair is force/r same as in Pair:single()
2022-01-03 10:12:38 -05:00
882e699163
Incorporate bugfixes from issue #3074 , a few additional cleanups
2022-01-03 10:11:18 -05:00
9c725d79d6
correct code example for current code
2022-01-01 16:42:28 -05:00
79fbf437a3
correct format string for Error::one()
2021-12-29 16:19:10 -05:00
d130aa4289
address segfault issue with fix nve/gpu when group is not "all"
2021-12-29 14:06:52 -05:00
5d8b83a251
backport GPU package build system updates from upstream
2021-12-27 20:30:43 -05:00
5a2548a83d
have internal fix/compute ids include the fix id for fix reaxff/species
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this allows using the fix multiple times
also remove code and warning that checks for multiple fix instances
# Conflicts:
# src/REAXFF/fix_reaxff_species.cpp
2021-12-23 11:36:28 -05:00
a85b310e1f
add missing fclose()
2021-12-23 11:28:24 -05:00
e51fd40547
correct names of the pack/unpack routines for forward communication
2021-12-09 18:33:13 -05:00
62f271658b
correct setting forward/reverse buffer size info
2021-12-08 13:58:12 -05:00
0aa742934f
correct docs for pair style local/density
2021-12-08 00:51:52 -05:00
a26a709a7b
correct handling of data packing for forward and reverse communication
2021-12-08 00:51:52 -05:00
027293d285
whitespace
2021-11-24 15:47:05 -05:00
f7d049ac2d
generate atom tags for newly created atoms, if tags are enabled. triclinic support.
2021-11-24 15:36:16 -05:00
ea0ff1c8f7
Update CMake utility function get_lammps_version()
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With the introduction of LAMMPS_UPDATE, version.h is no longer a single line
file. With this change the CMake utility will only process the LAMMPS_VERSION
line. Fixes issue #3038
2021-11-23 10:44:40 -05:00
5c1bb5f13a
Write dump header after sort to fix incorrect atom count for multiproc
2021-11-22 15:52:27 -05:00
24d9b4b611
Update lebedeva potential file and docs based on email on mailing list
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https://matsci.org/t/lammps-users-webpage-and-parameter-file-for-the-lebedeva-potential/39059
2021-11-17 08:45:55 -05:00
a0e75c9006
correct unit description of eta_n0 parameters. fixes #3016
2021-11-17 08:38:09 -05:00
2435b953e1
increment update counter
2021-11-17 07:04:44 -05:00
c042e12323
clarifications and corrections for the discussion of the main git branches
2021-11-17 07:04:13 -05:00
e9efe46db9
update branch names
2021-11-17 07:03:56 -05:00
ecc14b7308
update documentation to refer to the new branch names (develop, release)
2021-11-17 07:03:27 -05:00
0152fe5cdf
fix segfault when using atom style smd as part of a hybrid style
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also remove redundant for clearing
2021-11-16 21:49:56 -05:00
892d17af22
plug memory leaks
2021-11-16 21:49:41 -05:00
2cca00203e
Avoid file name collisions in dump unit tests
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# Conflicts:
# unittest/formats/test_dump_atom.cpp
2021-11-16 15:08:27 -05:00
9f4626a62a
correct uninitialized data access bug due to shadowing of a base class member
2021-11-16 10:51:46 -05:00
e890a0b45e
Merge pull request #2999 from akohlmey/maintenance-2021-09-29
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Maintenance fixes for the stable release
2021-11-09 15:11:19 -05:00
68223f0385
mention that dump sorting is limited to less than 2 billion atoms
2021-11-07 08:31:15 -05:00
1291a88bff
skip MPI tests if they would be oversubscribing the available processors
2021-11-07 08:30:19 -05:00
d9b687450a
account for increased floating point errors when summing numbers to zero
2021-11-07 08:30:04 -05:00
bd950b37d7
change git:// protocol for accessing github to https:// protocol
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https://github.blog/2021-09-01-improving-git-protocol-security-github/
2021-11-02 15:30:27 -04:00
21fcdf8c56
Fix bug in Kokkos neighborlist where stencil wasn't updated for occasional list
2021-11-02 13:17:28 -04:00
6b400fb4bf
fix indexing bug
2021-10-31 16:19:17 -04:00
d982298ab2
update new LAMMPS paper citation info
2021-10-28 10:09:01 -04:00
765fd7f763
Use correct sizeof in memset
2021-10-27 17:46:37 -04:00
0325047c01
update a few GPU kernels so they can be compiled on GPUs without double precisions support
2021-10-21 07:34:05 -04:00
2dce8923ee
more direct version of clearing out loaded plugins
2021-10-19 08:28:19 -04:00
8d1ba074be
wipe out all loaded plugins before destroying the LAMMPS instance
2021-10-18 18:06:09 -04:00
4675a3b560
Only check for GPU double precision support if a GPU is present
2021-10-18 13:44:37 -04:00
8999b1f69f
add a LAMMPS_UPDATE string define to signal updates to stable releases
2021-10-17 18:06:04 -04:00
6c2b19c11b
Add support for an "Update #" appendix to the version string
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This is for informative output only, so that any code depending
on the LAMMPS_VERSION define will not have to be changed and no
warnings will be printed etc.
2021-10-17 18:05:29 -04:00
a425334928
port dump vtk to correctly support custom per-atom arrays and fix some bugs
2021-10-17 11:00:33 -04:00
db2faf2789
fix bugs related to custom per-atom properties in dump style custom
2021-10-17 11:00:21 -04:00
fdbb7d0da4
Report only compatible GPU, i.e. no GPU if mixed/double precision is requested by the hardware does not support it
2021-10-15 20:26:47 -04:00
52cd99918f
pppm kspace styles also require -DFFT_SINGLE when using GPUs in single precision
2021-10-15 20:24:47 -04:00
a3e6a95ffb
allow single precision FFT introspection
2021-10-15 20:24:47 -04:00
5b65169997
correct expansion of fix/compute/variable arguments to avoid bogus thermo outpu
2021-10-15 20:23:57 -04:00
