b8d4030983
Update more core class destructors
2022-01-19 13:27:08 -05:00
8e185a1a12
rename USER-DPD to DPD-REACT
2021-06-29 19:41:23 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
7fcd449864
apply clang-format to all headers with some exceptions
2021-05-14 19:16:07 -04:00
df7fe4431f
make LAMMPS homepage URL and C++ indicator comments consistent
2021-04-22 21:26:07 -04:00
366b49c581
copy NeighRequest::id to NeighList::id so we can identify them when a style has multiple requests
2021-04-02 12:14:34 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
f541647d44
some more IWYU tweaks
2020-09-04 09:23:20 -04:00
eb80fd3031
Add method to copy Kokkos neighbor list to CPU list
2020-02-26 14:26:46 -07:00
69854eab42
Expose Neighbor lists via library interface
2019-09-12 13:46:05 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
279339ebd0
Remove the now unused AIRct_ssa[] array from the NeighList class.
2017-11-03 13:42:36 -05:00
0966e14e73
more changes to rRESPA neighbor lists
2017-10-17 17:33:01 -06:00
01051e4cb1
refactoring of neighbor history
2017-10-10 16:53:51 -06:00
20ae05055d
fix memory leak via NeighListKokkos::clean_copy()
...
There were several clean_copy() calls in pair
styles *outside device code*.
They seem to have been left over from an abandoned
effort to copy the Kokkos neighbor list as
a member of the pair style, instead of copying
out the individual views needed.
These leftover clean_copy() calls were setting
pointers to NULL that had not been freed,
leading to large memory leaks.
I've removed the clean_copy() function entirely,
and replaced it with the copymode flag system used
in many other Kokkos objects.
The copymode flag is only set to one in
functors that hold copies of the neighbor list.
2017-03-28 11:38:26 -06:00
4b3197202b
USER-DPD: Rework SSA to use a new neighbor list structure, ready for Kokkos
...
NOTE: pair evaluation order changes, causing numerical differences!
Atom pair processing order is fully planned out in npair_half_bin_newton_ssa
Makes the SSA neighbor list structure very different. Do not use by others!
Each local is in ilist, numneigh, and firstneigh four times instead of once.
Changes LAMMPS core code that had been previously changed for USER-DPD/SSA:
Removes ssaAIR[] from class Atom as it is now unused.
Removes ndxAIR_ssa[] from class NeighList as it is now unused.
Increases length of ilist[], numneigh[], and firstneigh[] if SSA flag set.
2017-02-22 15:08:21 -05:00
151b3f552b
USER-DPD: Save pointer to the NPair used to create the NeighList
...
Gives a user of NeighList access to data stored in a custom NPair
2017-02-22 15:08:21 -05:00
e42678ed51
USER-DPD: track & use the extent of the local atoms in the bins
2017-02-22 15:08:18 -05:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
8318c67816
Kokkos neighbor refactor
2016-12-07 13:00:27 -07:00
8ed3f4226e
USER-DPD: move custom binning stuff to a NBinSSA child class.
...
Removes most SSA specific fields from class NeighList.
2016-09-09 12:19:06 -04:00
c9c2ae6c61
new neighbor list changes
2016-09-07 13:42:58 -06:00
ea39843564
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15329 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 23:14:13 +00:00
28faf10980
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15275 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-09 20:41:21 +00:00
50ac419d3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15159 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-08 23:15:55 +00:00
fe1ade5fad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12231 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-07-30 14:59:20 +00:00
0343052dc9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11766 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-10 20:21:07 +00:00
5bdd5c3c25
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11627 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-12 16:37:16 +00:00
60d49a7aad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10230 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-07-08 20:10:50 +00:00
5b5798769f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10215 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-07-03 15:50:00 +00:00
a1d1b9873a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10017 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-04 20:17:38 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
8c372f6c41
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7266 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-12-01 17:21:19 +00:00
db07c03652
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6184 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-05-20 16:23:38 +00:00
159d131e37
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5797 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-18 15:09:03 +00:00
09c391fb2d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5793 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-16 20:03:49 +00:00
2c643b7dc5
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2010-01-12 01:37:48 +00:00
8951075a0b
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2009-10-30 22:49:22 +00:00
6eacb0b5f9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1358 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2008-01-09 16:17:21 +00:00
14458f1506
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1014 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2007-10-11 23:09:11 +00:00
aef3f32236
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@951 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2007-10-04 17:57:04 +00:00
10cb6b72e9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@938 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2007-10-03 16:26:20 +00:00
