Diffusion lammps (master) History

MANYBODY
masterfe49cbe4cc1fac87e26940a…

Sep 8 2016

implement vashishta/table/omp in USER-OMP
ad2ccf6f2725
·Axel Kohlmeyer on Sep 8 2016, 23:29.
created vashishta/table variant
4353fe8d91ce
·Axel Kohlmeyer on Sep 8 2016, 23:29.

Aug 29 2016

Merge branch 'initialize_pointers' of https://github.com/andeplane/lammps into…
bb234349ec86
·Axel Kohlmeyer on Aug 29 2016, 04:16.

Aug 28 2016

optimize twobody term by passing a const reference instead of a pointer
4a7d389f42a4
·Axel Kohlmeyer on Aug 28 2016, 04:52.
updated and slightly refactored tabulation for vashishta pair style
3ca518703c83
·Axel Kohlmeyer on Aug 28 2016, 04:36.

Aug 25 2016

Fixed initialization of arrays in computes/fixes in MANYBODY package
97901d0f7a94
·Anders Hafreager on Aug 25 2016, 15:42.

Aug 22 2016

Added curly brackets and spaces for better code readability
97ffbb68fd89
·Anders Hafreager on Aug 22 2016, 07:55.
Fixed so tabulated pair_vashishta uses same pair_modify command style as other…
001c559a261b
·Anders Hafreager on Aug 22 2016, 07:51.

Aug 17 2016

Remembering to clean up memory with new arrays in vashishta.
a27c2759b488
·Anders Hafreager on Aug 17 2016, 05:29.
Added 3-body neighbor list building for faster short range 3 body forces.
233a1c3e84a3
·Anders Hafreager on Aug 17 2016, 05:28.
Added tabulated version of vashishta potential
08228bd62d12
·Anders Hafreager on Aug 17 2016, 04:53.

Jul 31 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1d17eed48ca5
·Axel Kohlmeyer on Jul 31 2016, 12:54.

Jul 30 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7…
b5836fa49170
·sjplimp on Jul 30 2016, 16:47.

Jun 21 2016

Merge branch 'add-gw' into lammps-icms
396523a0daac
·Axel Kohlmeyer on Jun 21 2016, 20:32.

Jun 18 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7…
d55f968432a4
·sjplimp on Jun 18 2016, 01:48.

Jun 16 2016

add respa level support to a large number of fixes
101a1a459a04
·Axel Kohlmeyer on Jun 16 2016, 23:48.

Jun 7 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7…
0f3e4182e869
·sjplimp on Jun 7 2016, 01:21.

Jun 5 2016

avoid division by zero when setting up parameters for vashishta pair style
55b5c0f272fc
·Axel Kohlmeyer on Jun 5 2016, 22:27.

Jun 2 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15100 f3b2605a-c512-4ea7…
15068b635478
·sjplimp on Jun 2 2016, 16:08.

May 31 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7…
876b033ea862
·sjplimp on May 31 2016, 18:33.

May 22 2016

another set of changes to appease coverity scan and to ensure proper…
22d18007c54c
·Axel Kohlmeyer on May 22 2016, 01:43.

May 19 2016

enforce initialization of variables to reduce false positives in coverity
dae561063d68
·Axel Kohlmeyer on May 19 2016, 00:20.

May 12 2016

tally REBO, LJ and TORSION energy terms into separate accumulators accessible…
c75cc25d6c7b
·Axel Kohlmeyer on May 12 2016, 22:56.
fix permissions
f436dd30f14d
·Axel Kohlmeyer on May 12 2016, 21:47.
make airebo code safer against division by zero
c5b34d683dd8
·Axel Kohlmeyer on May 12 2016, 21:46.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15040 f3b2605a-c512-4ea7…
212f64d2f16f
·sjplimp on May 12 2016, 15:54.

May 11 2016

do not redeclare per loop variables, that exist globally
6eab0db61c94
·Axel Kohlmeyer on May 11 2016, 22:15.

May 6 2016

correct/update attribution
3d40650a6416
·Axel Kohlmeyer on May 6 2016, 23:45.
incorporate gao-weber potential implementation by german samolyuk
bf1501ad1d8b
·Axel Kohlmeyer on May 6 2016, 23:41.

Apr 30 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14911 f3b2605a-c512-4ea7…
997099253b5a
·sjplimp on Apr 30 2016, 20:07.

Apr 28 2016

clean up some logic in AIREBO splines
2aa298287097
·Axel Kohlmeyer on Apr 28 2016, 19:38.

Apr 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14835 f3b2605a-c512-4ea7…
e18f5a903bba
·sjplimp on Apr 15 2016, 18:25.

Apr 7 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14805 f3b2605a-c512-4ea7…
8e36364f5cea
·sjplimp on Apr 7 2016, 23:04.

Mar 29 2016

improved logic checking for incomple potential files in EIM
763c95b08ff4
·Axel Kohlmeyer on Mar 29 2016, 13:02.
small updates to address issues flagged by coverity scan
5fb8bad60e5d
·Axel Kohlmeyer on Mar 29 2016, 00:14.

Mar 28 2016

update from trung with bugfixes for tersoff/sw and new tersoff/mod/gpu and…
7910ec32971f
·Axel Kohlmeyer on Mar 28 2016, 12:47.

Mar 26 2016

add additional sanity check to reading polymorphic potential file
e2a42cf15cc4
·Axel Kohlmeyer on Mar 26 2016, 00:38.

Mar 22 2016

detect if an outdated version of a polymorphic potential file is read
68d7102de76a
·Axel Kohlmeyer on Mar 22 2016, 15:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14779 f3b2605a-c512-4ea7…
c1c464d0335d
·sjplimp on Mar 22 2016, 14:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14773 f3b2605a-c512-4ea7…
8f3d0f743e69
·sjplimp on Mar 22 2016, 14:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14771 f3b2605a-c512-4ea7…
5f6a4fb5d8ba
·sjplimp on Mar 22 2016, 14:27.

Mar 21 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14756 f3b2605a-c512-4ea7…
36776f425b93
·sjplimp on Mar 21 2016, 17:01.

Mar 15 2016

pair style rebo/morse makes no sense. removed.
d4f56129049c
·Axel Kohlmeyer on Mar 15 2016, 22:27.
Integrate AIREBO-M by merging it into regular AIREBO and building wrapper…
906ebc261e71
·Axel Kohlmeyer on Mar 15 2016, 21:39.
prepare for merging in AIREBO-M code
1a9f4dbcef0b
·Axel Kohlmeyer on Mar 15 2016, 19:37.
it is bad practice to overwrite members from other classes, and not needed here…
21163ae28b36
·Axel Kohlmeyer on Mar 15 2016, 16:49.

Feb 26 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14687 f3b2605a-c512-4ea7…
4f50ad2a6a1d
·sjplimp on Feb 26 2016, 16:56.

Feb 18 2016

fix output segfault bug in comb3 reported on lammps-users
3d9610116ca1
·Axel Kohlmeyer on Feb 18 2016, 16:55.

Feb 16 2016

Merge remote branch 'lammps-ro/master' into lammps-icms
1d9d6f924170
·Axel Kohlmeyer on Feb 16 2016, 12:44.

Feb 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14602 f3b2605a-c512-4ea7…
468ef144d450
·sjplimp on Feb 15 2016, 17:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7…
70aa37e4c852
·sjplimp on Feb 15 2016, 16:26.

Feb 9 2016

Merge remote branch 'lammps-ro/master' into lammps-icms
6ed1f1df2f87
·Axel Kohlmeyer on Feb 9 2016, 13:56.

Feb 8 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7…
9e20448834a5
·sjplimp on Feb 8 2016, 17:18.

Jan 29 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14519 f3b2605a-c512-4ea7…
dd2d454fc442
·sjplimp on Jan 29 2016, 17:44.

Jan 27 2016

fix incorrect code for deleting arrays
16cb8e140aa4
·Axel Kohlmeyer on Jan 27 2016, 19:41.

Jan 26 2016

Merge remote branch 'lammps-ro/master' into lammps-icms
445807e1f36b
·Axel Kohlmeyer on Jan 26 2016, 18:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14494 f3b2605a-c512-4ea7…
49051197a92e
·sjplimp on Jan 26 2016, 00:04.

Jan 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14455 f3b2605a-c512-4ea7…
f6f88c2f2804
·sjplimp on Jan 15 2016, 20:40.

Dec 24 2015

restore bugfix
47e8ef8cc7fc
·Axel Kohlmeyer on Dec 24 2015, 13:47.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
5e8d04a07f75
·Axel Kohlmeyer on Dec 24 2015, 13:44.

Dec 23 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14401 f3b2605a-c512-4ea7…
f0cd77adefcd
·sjplimp on Dec 23 2015, 18:21.

Dec 17 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14379 f3b2605a-c512-4ea7…
f7e17e97e8f3
·sjplimp on Dec 17 2015, 16:46.

Dec 16 2015

dead code removal
bb6de06ecaef
·Axel Kohlmeyer on Dec 16 2015, 18:26.

Dec 14 2015

honor LAMMPS_POTENTIALS consistently in COMB3
e4897f9c7240
·Axel Kohlmeyer on Dec 14 2015, 23:21.

Dec 11 2015

Merge branch 'master' into lammps-icms
5affb6c013bd
·Axel Kohlmeyer on Dec 11 2015, 13:33.

Dec 10 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14350 f3b2605a-c512-4ea7…
03a900697933
·sjplimp on Dec 10 2015, 18:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14346 f3b2605a-c512-4ea7…
807e00de9333
·sjplimp on Dec 10 2015, 17:54.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
e7d896a45938
·Axel Kohlmeyer on Dec 10 2015, 12:29.

Dec 9 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14308 f3b2605a-c512-4ea7…
a473a42a9c3c
·sjplimp on Dec 9 2015, 17:59.

Nov 7 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14243 f3b2605a-c512-4ea7…
b741a7771217
·sjplimp on Nov 7 2015, 22:03.

Oct 31 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1e9a4cc4b808
·Axel Kohlmeyer on Oct 31 2015, 15:54.

Oct 30 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7…
354e20f43157
·sjplimp on Oct 30 2015, 21:04.

Oct 27 2015

correct bug in cleanup script and update permissions accordingly
3bbba19e854a
·Axel Kohlmeyer on Oct 27 2015, 12:07.
remove unused header file
476bb5699d76
·Axel Kohlmeyer on Oct 27 2015, 04:35.
use #include <...> for C++ system header
39a6bcfaddd8
·Axel Kohlmeyer on Oct 27 2015, 04:32.

Oct 24 2015

fix permissions for source files
9c8fb961dcba
·Axel Kohlmeyer on Oct 24 2015, 23:57.

Oct 23 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14164 f3b2605a-c512-4ea7…
cee848f94865
·sjplimp on Oct 23 2015, 00:06.

Oct 21 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7…
9a878cdd6718
·sjplimp on Oct 21 2015, 20:29.
Added vashishta to USER-OMP from Axel
bf26b12668a4
·athomps on Oct 21 2015, 05:57.

Oct 20 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
8a0500fb1caa
·Axel Kohlmeyer on Oct 20 2015, 13:03.

Oct 19 2015

Added Xiong's name and cleaned up code
45a91eaded08
·athomps on Oct 19 2015, 19:20.

Oct 16 2015

correct small oversight in last commit
2987e6531b6f
·Axel Kohlmeyer on Oct 16 2015, 18:04.
map pointer in manybody styles should be initialized to zero
5859d53c55fe
·Axel Kohlmeyer on Oct 16 2015, 14:55.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
47c291386261
·Axel Kohlmeyer on Oct 16 2015, 12:21.

Oct 15 2015

Added acknowledgement for Xiong
2675f362e17d
·athomps on Oct 15 2015, 23:00.
Propoaged SW cutoff fix into similar code elsewhere
834731ddb4f4
·athomps on Oct 15 2015, 20:41.
remove dead code
99e3bbbb5031
·Axel Kohlmeyer on Oct 15 2015, 20:11.
Added Vashishta potential
c7170a4296b4
·athomps on Oct 15 2015, 19:39.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1cc29e537a72
·Axel Kohlmeyer on Oct 15 2015, 13:20.
Protected against numerical overflow at cutoff
aa6624c029fd
·athomps on Oct 15 2015, 02:12.

Oct 5 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14093 f3b2605a-c512-4ea7…
c7842922980b
·sjplimp on Oct 5 2015, 17:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14088 f3b2605a-c512-4ea7…
56ee1b670b3b
·sjplimp on Oct 5 2015, 17:13.

Oct 1 2015

Fixed negligible error in Tersoff and COMB
3c6c71473cbc
·athomps / Axel Kohlmeyer on Oct 1 2015, 13:35.
Fixed negligible error in Tersoff and COMB
e5514189ba45
·athomps on Oct 1 2015, 01:00.

Sep 30 2015

Merge branch 'double_free_fixes' into lammps-icms
42d8541415bf
·Axel Kohlmeyer on Sep 30 2015, 21:01.
remove dead code
38cca1c50ba0
·Axel Kohlmeyer on Sep 30 2015, 20:59.
Fix another memory corruption due to double free
b5bd739b9e56
·Richard Berger on Sep 30 2015, 19:22.

Sep 29 2015

Merge branch 'lammps-icms' into bugfixes/double_frees
4ea8fe1250cf
·Richard Berger on Sep 29 2015, 22:55.
Fix memory corruptions due to double frees
03d7c8e00342
·Richard Berger on Sep 29 2015, 22:39.
remove ambiguity on else branch which implied npath == 4
30a0f3cf5c7c
·Axel Kohlmeyer on Sep 29 2015, 19:41.

lammps/src/MANYBODYmasterfe49cbe4cc1fac87e26940a…

Sep 8 2016

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lammps/src/MANYBODY
masterfe49cbe4cc1fac87e26940a…