|
|
68e2c0bca8
|
Correct next_line in PotentialFileReader
|
2020-05-27 13:03:17 -04:00 |
|
|
|
6d339c8b03
|
Add unit tests for PotentialFileReader
|
2020-05-27 13:02:39 -04:00 |
|
|
|
caa43c7ed6
|
Merge remote-tracking branch 'akohlmey/more-pair-style-tests' into tokenizer
|
2020-05-27 12:59:32 -04:00 |
|
|
|
7c9ad91d8f
|
fix bug in pair style tersoff/zbl/omp
|
2020-05-27 10:53:29 -04:00 |
|
|
|
3415ccd60d
|
Merge branch 'more-pair-style-tests' into tokenizer
|
2020-05-27 09:37:22 -04:00 |
|
|
|
2e3f03f9ca
|
remove pair style eam/cd/omp which seems broken beyond repair
|
2020-05-26 20:55:57 -04:00 |
|
|
|
e01e72cc8e
|
Formatting
|
2020-05-26 20:29:09 -04:00 |
|
|
|
5e4ce8d03c
|
Use Error::one in PotentialFileReader
|
2020-05-26 20:27:16 -04:00 |
|
|
|
13942a4d20
|
Use PotentialFileReader in PairComb
|
2020-05-26 20:23:28 -04:00 |
|
|
|
c302c0bca2
|
Add PotentialFileReader and use it in PairSW
|
2020-05-26 20:10:48 -04:00 |
|
|
|
ff3ebd4f6a
|
fix two memory allocation/deallocation bugs in pair style comb3
|
2020-05-26 19:56:28 -04:00 |
|
|
|
74249380ec
|
Add count method to ValueTokenizer
|
2020-05-26 16:30:46 -04:00 |
|
|
|
799b676f89
|
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
|
2020-05-21 11:05:16 -04:00 |
|
|
|
4eca3c46a6
|
fix bug that messes up r-RESPA from some strange reason.
|
2020-05-21 01:13:48 -04:00 |
|
|
|
3d567c14ef
|
Revert changes to be more C-like for Steve
|
2020-05-20 18:00:01 -04:00 |
|
|
|
7ac0f869ef
|
Add ValueTokenizer
|
2020-05-20 15:53:50 -04:00 |
|
|
|
46239e4577
|
Add utils::is_double and utils::is_integer
|
2020-05-20 15:53:41 -04:00 |
|
|
|
9e3759d0fc
|
Add missing newlines
|
2020-05-20 15:53:29 -04:00 |
|
|
|
4a2d3e95cb
|
Replace Atom::count_words with utils::count_words
|
2020-05-20 15:53:19 -04:00 |
|
|
|
db46521d64
|
Add utils::count_words and utils::trim_comment
|
2020-05-20 15:53:08 -04:00 |
|
|
|
807130c771
|
Replace AtomVec::tokenize and use Tokenizer
|
2020-05-20 15:50:10 -04:00 |
|
|
|
d41927b056
|
Add Tokenizer class
|
2020-05-20 15:49:02 -04:00 |
|
|
|
5281dea651
|
Merge pull request #2095 from stanmoore1/kk_snap_beta
Fix redundant computation in Kokkos Pair SNAP on GPUs
|
2020-05-20 15:30:17 -04:00 |
|
|
|
58ca1dcf8e
|
Merge pull request #2094 from akohlmey/collected-small-changes
Collected small changes and bug fixes for the next patch release
|
2020-05-20 14:33:34 -04:00 |
|
|
|
c50bd25d42
|
Merge pull request #2093 from junghans/lammps_cleanup
remove fftw_cleanup() from main()
|
2020-05-20 14:26:41 -04:00 |
|
|
|
ffaa77af6b
|
reintroduce bugfix for bessel function distributed random numbers
|
2020-05-19 09:02:17 -04:00 |
|
|
|
4ac7a26fe1
|
add support for extracting r0 array to bond style zero
|
2020-05-18 19:37:54 -04:00 |
|
|
|
6b1dbe2393
|
the first argument to Bond::extract() should be const char * not char *.
|
2020-05-18 18:15:10 -04:00 |
|
|
|
8395ec9e43
|
avoid segfault with eam/intel when using it with a hybrid pair style
|
2020-05-18 14:31:57 -04:00 |
|
|
|
c67ca88b04
|
Fix redundant computation in SNAP on GPUs
|
2020-05-18 08:42:30 -07:00 |
|
|
|
9ed2824de8
|
add missing coulomb tabulation to pair style lj/class2/coul/long
|
2020-05-15 22:14:08 -04:00 |
|
|
|
dc74fac4d3
|
silence compiler warning
|
2020-05-15 20:04:49 -04:00 |
|
|
|
fa7319e626
|
drop fftw_cleanup() completely
|
2020-05-15 16:57:44 -06:00 |
|
|
|
b1ee9ad1fe
|
Merge pull request #2091 from stanmoore1/kk_summit
Rename Kokkos Makefile
|
2020-05-15 17:39:53 -04:00 |
|
|
|
58b304be62
|
move fftw_cleanup() into LAMMPS::cleanup()
|
2020-05-15 13:30:55 -06:00 |
|
|
|
f1a9eab5da
|
initialze omega and angmom when read data file
|
2020-05-15 13:07:34 -06:00 |
|
|
|
1d52e7f243
|
Rename Kokkos Makefile
|
2020-05-15 12:19:16 -06:00 |
|
|
|
37442ca5cf
|
fix bug in USER-OMP with "pair_modify compute no" and "kspace_modify compute no"
|
2020-05-15 08:06:23 -04:00 |
|
|
|
87c34fb144
|
dihedral base class did not initialize suffix_flag member.
|
2020-05-14 20:48:21 -04:00 |
|
|
|
20ad924a54
|
Merge pull request #2082 from stanmoore1/kk_bigint
Fix 32-bit integer overflow in Kokkos neighlist build on GPUs
|
2020-05-11 20:55:14 -04:00 |
|
|
|
3d0186987d
|
simplify
|
2020-05-11 18:31:07 -04:00 |
|
|
|
b1ac51f721
|
Fix 32-bit integer overflow in Kokkos neighlist build
|
2020-05-11 15:11:24 -06:00 |
|
|
|
23c55b0046
|
fix "use of class after delete" bug
|
2020-05-11 16:23:04 -04:00 |
|
|
|
0ab3ebbac0
|
improve readability
|
2020-05-11 13:31:47 -04:00 |
|
|
|
822c7c5ca1
|
elimitate nthreads member, change threads from int to bool and determine number of threads dynamically
this fixes #2081
|
2020-05-11 10:57:27 -04:00 |
|
|
|
6e53608789
|
a new communicator should have a different number than the old
|
2020-05-10 14:08:54 -04:00 |
|
|
|
4ee5eee7cb
|
don't use C++ style comments in C code
|
2020-05-10 14:08:06 -04:00 |
|
|
|
afd769314b
|
define _noopt macro with -D_FORTIFY_SOURCE to be empty to avoid false positives
|
2020-05-10 14:06:56 -04:00 |
|
|
|
987bff27d4
|
fix issues in AtomVec refactoring detected by compiler warnings
|
2020-05-10 14:05:32 -04:00 |
|
|
|
06737ce7a7
|
Merge pull request #1788 from lammps/atomvec-custom
Refactoring of AtomVec class
|
2020-05-08 15:18:11 -04:00 |
|
