|
|
4e125ccfc6
|
Combined pressure profile documentation into one page
|
2022-03-05 16:22:11 +01:00 |
|
|
|
f9c02b9735
|
clarify. improve typesetting
|
2022-03-05 10:18:00 -05:00 |
|
|
|
87c96aeeb1
|
add tests for more compute styles
|
2022-03-05 10:07:54 -05:00 |
|
|
|
b3bef9cd34
|
Merged
|
2022-03-05 10:30:38 +01:00 |
|
|
|
9ea0c581ac
|
Adding kinetic contribution to prssure/cylinder
|
2022-03-05 10:25:28 +01:00 |
|
|
|
8709e26923
|
Merge pull request #3166 from stanmoore1/reax_tabulate
Make it easier to enable tabulation in ReaxFF
|
2022-03-04 17:37:26 -05:00 |
|
|
|
c9563d0814
|
Fixed style changes
|
2022-03-04 22:30:25 +01:00 |
|
|
|
f8089bd007
|
fix cut-n-paste error
|
2022-03-04 16:08:14 -05:00 |
|
|
|
789571c4b4
|
Merge pull request #3158 from arghdos/split_buildlists_half_rebased
Split buildlists half kernel into "preview" and "finalize" kernels
|
2022-03-04 16:06:05 -05:00 |
|
|
|
5c8f506edf
|
add unit test input
|
2022-03-04 16:04:04 -05:00 |
|
|
|
577eac201b
|
add sanity check
|
2022-03-04 16:03:50 -05:00 |
|
|
|
401180699d
|
Update docs
|
2022-03-04 13:10:25 -07:00 |
|
|
|
1e530dbd19
|
Changed ref name to avoid duplicate
|
2022-03-04 20:55:29 +01:00 |
|
|
|
23580d8ca5
|
Integrated pressure/cartesian and pressure/spherical
|
2022-03-04 20:54:33 +01:00 |
|
|
|
cdeaa83f6d
|
Make it easier to enable tabulation in ReaxFF
|
2022-03-04 12:34:51 -07:00 |
|
|
|
7d8c217657
|
Anothr tweak of movemode logic
|
2022-03-04 09:23:51 -07:00 |
|
|
|
06e9c096ac
|
Remove unused code
|
2022-03-04 09:13:43 -07:00 |
|
|
|
98d2dca83f
|
Trailing whitespace
|
2022-03-04 16:58:31 +01:00 |
|
|
|
6d48ba1577
|
Trailing whitespace
|
2022-03-04 16:57:59 +01:00 |
|
|
|
a7112f173a
|
Trailing whitespace
|
2022-03-04 16:56:39 +01:00 |
|
|
|
9f0607876a
|
LAMMPS Homepage
|
2022-03-04 16:49:42 +01:00 |
|
|
|
47de1234c0
|
LAMMPS homepage and ø->{\o} in reference
|
2022-03-04 16:49:03 +01:00 |
|
|
|
2687228f09
|
Fixed LAMMPS homepage and changed ø to {\o} it reference
|
2022-03-04 16:47:16 +01:00 |
|
|
|
a396ed2b36
|
Fixed LAMMPS homepage
|
2022-03-04 16:45:31 +01:00 |
|
|
|
939171094b
|
Whitespace
|
2022-03-04 08:40:22 -07:00 |
|
|
|
df9a772020
|
More EVFLAG cleanup
|
2022-03-04 08:36:27 -07:00 |
|
|
|
760d85b9c4
|
Two computes that computes the local mechanical pressure tensor in Cartesian and spherical coordinates
|
2022-03-04 16:04:18 +01:00 |
|
|
|
7288828439
|
defined np1 = ntypes + 1 to shorten allocation commands
|
2022-03-04 13:48:44 +00:00 |
|
|
|
8b9be5bf0a
|
applied clang-format
|
2022-03-04 12:47:36 +00:00 |
|
|
|
98f83f9b3a
|
fix typos and make output section more readable
|
2022-03-04 06:25:16 -05:00 |
|
|
|
b94995cf5b
|
add some TALLY package compute. simplify some code with convenience functions
|
2022-03-04 06:24:37 -05:00 |
|
|
|
a70e895e06
|
updated documentation
|
2022-03-04 10:37:45 +00:00 |
|
|
|
550d523c9e
|
add gyration
|
2022-03-04 04:41:43 -05:00 |
|
|
|
73e38014f2
|
Added explanation of parallel molecule support
|
2022-03-03 18:21:30 -07:00 |
|
|
|
91f6805821
|
Tweaked logic for MC move flags and addedreference output for H2O and CO2 on 4 procs
|
2022-03-03 18:12:43 -07:00 |
|
|
|
eaa6fb17af
|
Relaxed the error check on molecule moves in parallel. Molecule exchange is okay.
|
2022-03-03 16:47:33 -07:00 |
|
|
|
f97a2d341c
|
Clean up evflags
|
2022-03-03 16:44:53 -07:00 |
|
|
|
5888ba0514
|
QEq does not require ghosts in the neighbor list
|
2022-03-03 16:16:13 -07:00 |
|
|
|
3bfb03bcb8
|
test compute com and compute dipole
|
2022-03-03 17:27:11 -05:00 |
|
|
|
e4d920d582
|
add minimal test for testing compute styles that compute global scalars
|
2022-03-03 17:11:01 -05:00 |
|
|
|
e5d2555cf2
|
small tweaks
|
2022-03-03 10:01:16 -07:00 |
|
|
|
569147bf11
|
Revert change of default value for list/blocking
|
2022-03-03 09:30:16 -07:00 |
|
|
|
0fbacd4c5d
|
Add missing optimization to CPU version
|
2022-03-03 09:02:47 -07:00 |
|
|
|
9083ff867e
|
whitespace
|
2022-03-03 08:48:54 -07:00 |
|
|
|
ee2b9f28cb
|
Switch to vector parallelism for half list in QEq
|
2022-03-03 08:09:25 -07:00 |
|
|
|
b6b7846c50
|
Optimization to reduce atomics on CPU
|
2022-03-03 07:46:35 -07:00 |
|
|
|
beee3126e0
|
Recover CPU performance by bifurcating code
|
2022-03-03 07:21:40 -07:00 |
|
|
|
22d43d8e05
|
Change default for list/blocking option
|
2022-03-03 07:20:53 -07:00 |
|
|
|
04dbf307d0
|
remove obsolete TODO item
|
2022-03-03 06:43:52 -05:00 |
|
|
|
b4da01c23a
|
reduce compiler warnings and need for private variables in OpenMP pragmas
|
2022-03-02 22:19:28 -05:00 |
|
