82ecfabe22
remove more unused code and structs
2021-04-21 01:29:48 -04:00
d2008aa362
add test for reaxff using coulomb tabulation
2021-04-21 01:19:45 -04:00
dbced62a65
reorder code for better plain vs. omp code comparison. remove unused stuff
2021-04-21 00:44:09 -04:00
08f4c30051
Merge branch 'master' into refactor-reaxff-parser
2021-04-20 20:52:18 -04:00
2e01bb8f62
Merge pull request #2713 from rbberger/collected_small_changes
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Collected small changes
2021-04-20 20:40:49 -04:00
2a7e662d71
more whitespace
2021-04-20 20:14:30 -04:00
f1945522c4
Merge pull request #2711 from wmbrownIntel/tersoff-gpu-multitype-fix
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Fixes issues from Feb 2021 GPU package: update for tersoff styles using multiple types and lj/charmm/coul/charmm
2021-04-20 19:38:03 -04:00
daf984835c
whitespace
2021-04-20 17:31:43 -04:00
b014e8b94f
revert standard reax/c test
2021-04-20 17:15:52 -04:00
66eea0b63a
call destroy() before create() for multi-dimensional arrays to avoid leakage
2021-04-20 16:54:17 -04:00
83c1187e47
clear allocated data structure so that all included pointers are initialized to null
2021-04-20 16:53:39 -04:00
ce09f728dd
Merge pull request #2712 from ssande7/chunk_atom_bound_upper
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[BUGFIX] compute chunk/atom bound xxx upper
2021-04-20 16:01:41 -04:00
7696d0f84c
Add ENVIRONMENT to RunLammps test
2021-04-20 15:40:59 -04:00
c543815692
small tweaks
2021-04-20 15:28:42 -04:00
daaebd55a6
add QEQ parameter file
2021-04-20 14:56:27 -04:00
2045667902
document QEQ package incompatibilities
2021-04-20 14:55:09 -04:00
678e243430
small update of unit test inputs
2021-04-20 14:54:14 -04:00
ae570c05d8
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
a959d65560
whitespace fixes
2021-04-20 14:52:42 -04:00
fec12020ac
add unit tests for fix qeq/point and fix qeq/shielded
2021-04-20 14:52:29 -04:00
fe2efa4cb3
disallow usage of qeq fixes with incompatible GPU and USER-INTEL packages
2021-04-20 14:51:27 -04:00
a4e2255c87
Avoid memory leak in case of errors/exceptions in add_fix
2021-04-20 14:31:11 -04:00
fcf17a709e
Don't store group if initial assignment failed
2021-04-20 14:24:07 -04:00
aba4dfc42e
Avoid leaking memory in error cases
2021-04-20 14:06:53 -04:00
8826e962de
Add info message when death test is skipped
2021-04-20 14:06:08 -04:00
799fb284c8
small updates to the QEQ package for better testing
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- add a "warn no/yes" keyword/value pair to allow turning of the convergence warning
- add a scalar compute to retrieve the number of QEq itration from the fix
- update the buck example input to run all QEq methods from a common restart
- document changes
2021-04-20 14:00:51 -04:00
33556e3745
Remove unused defines
2021-04-20 11:44:39 -04:00
a6efdf9b9f
Clean up molecule files creation
2021-04-19 15:14:01 -04:00
bc4b4147ef
Avoid filename collisions with AtomStyles test
2021-04-19 14:57:41 -04:00
c46f1b5241
modify tests for hybrid pair styles to include some pair_coeff none settings
2021-04-19 08:51:53 -04:00
d60a247138
fix typo
2021-04-19 08:44:46 -04:00
1ad45d65d6
document limitation of not using GPU pair styles as the same style multiple times with hybrid
2021-04-19 08:09:02 -04:00
5409a2a807
rearrange for better readability
2021-04-19 07:55:10 -04:00
6c4ad8ad35
implement nowarn flag for qeq/reax fixes and add scalar compute function for number of qeq iterations
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make behavior handling the maximum number of iterations consistent
across USER-REAXC, USER-OMP and KOKKOS package variants so that
they all give the same results for the same number of iterations
in serial and parallel
2021-04-19 07:38:50 -04:00
48e9f451f4
disallow using the same GPU pair style multiple times as hybrid sub-style
2021-04-19 01:23:54 -04:00
f3eb577b3b
update hybrid tests, enable test for hybrid with CPU neigh list and no multiples of the same style
2021-04-19 01:14:25 -04:00
9469cba081
enable GPU unit test for pair style lj/charmm/coul/charmm
2021-04-19 00:34:22 -04:00
c11e9cc849
remove unused defines and enumerators
2021-04-18 22:59:55 -04:00
43491b4220
lift compile time limit to 25 atom types
2021-04-18 22:31:35 -04:00
f9d133dcba
must use a reference for the shortcut to work
2021-04-18 22:07:38 -04:00
e901fff8b6
remove unused variable
2021-04-18 21:18:42 -04:00
937bfe7dd8
add some convenience variables to improve readability
2021-04-18 21:15:45 -04:00
101deae472
Removed error thrown when bound xxx upper is used
2021-04-19 10:19:44 +10:00
0c88e57173
remove last remnants of OMP_TIMING code hack
2021-04-18 15:46:27 -04:00
bb7931c989
Fixing bugs in slow (non-shared memory) variant of lj/charmm/coul/charmm/gpu
2021-04-18 09:35:54 -07:00
f1680b0fdd
enable unit test runs on the GPU for tersoff and tersoff/zbl
2021-04-18 20:43:48 -04:00
8d10f35acb
display more info about the GPU package setting in the CMake config summary
2021-04-18 20:43:03 -04:00
6c88baceb7
remove support for writing "native" trajectory files from USER-REAXC
2021-04-18 05:20:35 -04:00
3d5897c926
Fixes issue from Feb 2021 GPU package update for tersoff styles using multiple types.
2021-04-18 01:40:33 -07:00
ab8d78c8f4
convert control file reader code to use text file reader class
2021-04-18 04:33:52 -04:00
