2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
97824a6d46
Fix logic issue
2022-07-11 09:04:51 -06:00
de274cddef
Add pair_modify option to allow separate cutoffs for each neigh list with pair hybrid/overlay
2022-07-07 16:48:03 -06:00
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
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -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
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
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this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
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Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
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
42c31227d9
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
994fd2af0e
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -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()
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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
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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
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Gives a user of NeighList access to data stored in a custom NPair
2017-02-22 15:08:21 -05:00
3dbbea342a
remove a debug print line
2017-02-21 15:57:03 -07:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
9161bd98bf
fixed bug with pair hybrid/overaly and manybody potentials finding the right skip neighbor method
2016-12-21 09:50:29 -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.
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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
6e2a74eaf9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15340 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-18 16:59:02 +00:00
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
d326e8a767
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15313 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-14 19:44:08 +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
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
b35f4e52db
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13631 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-17 15:04:19 +00:00
e72afc5488
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12955 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:38:26 +00:00
0f6eb0877e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-14 16:30:03 +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
34e5eed83c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11001 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-08 16:50:09 +00:00
7e26c6085f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10969 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-05 15:53:00 +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
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
3450c008aa
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7850 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-28 17:29:18 +00:00
52568d2738
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7849 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-28 17:19:20 +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
8a24e16c91
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7197 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-25 16:21:15 +00:00
