Diffusion lammps (lammm-master-deprecated) History

USER-MISC
lammm-master-deprecated214494477854d79c568f1f4…

Sep 1 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
214494477854
·Axel Kohlmeyer on Sep 1 2016, 12:24.

Aug 31 2016

sync with Git
93c6c26b8396
·sjplimp on Aug 31 2016, 23:08.

Aug 28 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
dd3b0bfffd0e
·Axel Kohlmeyer on Aug 28 2016, 12:42.
sync with Git
236241b10085
·sjplimp on Aug 28 2016, 01:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15511 f3b2605a-c512-4ea7…
4f49acf90303
·sjplimp on Aug 28 2016, 00:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15509 f3b2605a-c512-4ea7…
18d05e04a206
·sjplimp on Aug 28 2016, 00:37.
new fix flow/gauss command
90e6032f973d
·sjplimp on Aug 28 2016, 00:18.

Aug 27 2016

small cleanup and generalization of fix flow/gauss
e017b3389839
·Axel Kohlmeyer on Aug 27 2016, 23:32.
enforce C or POSIX locale in all shell scripts and turn of enforced global grep…
84d0bed33b56
·Axel Kohlmeyer on Aug 27 2016, 16:34.

Aug 26 2016

address issues detected by coverity scan
1825f12c2931
·Axel Kohlmeyer on Aug 26 2016, 07:35.

Aug 23 2016

correct include files format and add missing string.h
9f1759481b3c
·Axel Kohlmeyer on Aug 23 2016, 19:24.
revised fix_flow_gauss
6c927a419da4
·Steven Strong on Aug 23 2016, 18:11.
revised fix_flow_gauss
2e7404c96c42
·Steven Strong on Aug 23 2016, 17:38.
revised fix_flow_gauss
3309e9d3baf9
·Steven Strong on Aug 23 2016, 17:33.

Aug 9 2016

change pair_coeff syntax for lj/sf/dipole/sf to be backward compatible and…
0369d79c398a
·Axel Kohlmeyer on Aug 9 2016, 16:28.
import updated pair lj/sf/dipole/sf files from sam genheden
ae691ab7865b
·Axel Kohlmeyer on Aug 9 2016, 15:33.

Jul 27 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7…
ddd85f006cc8
·sjplimp on Jul 27 2016, 16:04.
Remove the long_14* files, not relevant for this feature branch
9670f5dedf68
·Iain Bethune on Jul 27 2016, 10:09.

Jul 26 2016

Added optimised pair_lj_* code from master
b928f98006d1
·Iain Bethune on Jul 26 2016, 16:22.

Jul 16 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1c084bc4e517
·Axel Kohlmeyer on Jul 16 2016, 13:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15318 f3b2605a-c512-4ea7…
eb78022b5a1a
·sjplimp on Jul 16 2016, 00:35.

Jul 12 2016

integrate dihedral style spherical provided by andrew jewett
9998d7f66dc8
·Axel Kohlmeyer on Jul 12 2016, 17:49.

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

Merge branch 'respa-for-fixes' into lammps-icms
5adc1859a162
·Axel Kohlmeyer on Jun 16 2016, 23:53.
cleanup for fix ttm/mod
10e934b016cd
·Axel Kohlmeyer on Jun 16 2016, 23:52.
add respa level support to a large number of fixes
101a1a459a04
·Axel Kohlmeyer on Jun 16 2016, 23:48.

Jun 1 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
7b8a96ee8cef
·Axel Kohlmeyer on Jun 1 2016, 12:35.

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.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15070 f3b2605a-c512-4ea7…
0a01592d0aa3
·sjplimp on May 31 2016, 16:49.

May 13 2016

second round of making per-atom allocations consistent.
068898765ab5
·Axel Kohlmeyer on May 13 2016, 21:10.
make certain, that per atom storage is consistently allocated for per-atom…
4c07a99a7a88
·Axel Kohlmeyer on May 13 2016, 18:04.

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

fix minor issues flagged by gcc 6.1
d0696ed79cb6
·Axel Kohlmeyer on Apr 28 2016, 18:07.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14901 f3b2605a-c512-4ea7…
6bc6d4511603
·sjplimp on Apr 28 2016, 16:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14898 f3b2605a-c512-4ea7…
0d4d950ce0c2
·sjplimp on Apr 28 2016, 16:47.

Mar 1 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14705 f3b2605a-c512-4ea7…
45d25c6154f6
·sjplimp on Mar 1 2016, 21:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14704 f3b2605a-c512-4ea7…
a3b0234a6a1b
·sjplimp on Mar 1 2016, 21:41.

Feb 29 2016

remove redundant entry
dd11c888af34
·Axel Kohlmeyer on Feb 29 2016, 13:54.

Feb 28 2016

Integrated pair_style morse/smooth/linear from stefan paquay in USER-MISC
33a3c821d123
·Axel Kohlmeyer on Feb 28 2016, 14:26.

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 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 15 2015

add check to fix SRP to print a warning, if it is pre-empted by other fixes
5568b56ef299
·Axel Kohlmeyer on Dec 15 2015, 14:59.

Dec 10 2015

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@14338 f3b2605a-c512-4ea7…
93919c35bf48
·sjplimp on Dec 9 2015, 23:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14317 f3b2605a-c512-4ea7…
21260340e42b
·sjplimp on Dec 9 2015, 18:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14308 f3b2605a-c512-4ea7…
a473a42a9c3c
·sjplimp on Dec 9 2015, 17:59.

Dec 8 2015

Merge branch 'srp-refactor' into lammps-icms
8446b8cc1b31
·Axel Kohlmeyer on Dec 8 2015, 20:57.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
4f2c55d12ed5
·Axel Kohlmeyer on Dec 8 2015, 20:57.
include bugfixes from tim sirk for pair srp to complete refactoring
9e4bb887aa36
·Axel Kohlmeyer on Dec 8 2015, 20:55.

Dec 5 2015

Simplified non-overlap condition
32acf721464b
·athomps on Dec 5 2015, 04:32.

Dec 3 2015

add paolo raiteri's contributions README
ddc83f6ed0b4
·Axel Kohlmeyer on Dec 3 2015, 00:06.

Dec 2 2015

update paolo raiteri's code and docs to match LAMMPS' conventions.
aac76184756b
·Axel Kohlmeyer on Dec 2 2015, 23:31.
import contributed code from paolo raiteri into USER-MISC
f4523f2d8b37
·Axel Kohlmeyer on Dec 2 2015, 23:15.
code can run now from restart and data file with existing bond particles.
7edc6c212676
·Axel Kohlmeyer on Dec 2 2015, 01:02.

Dec 1 2015

implement the always-delete approach to srp. also make bptype a possible input…
2b526801f4fd
·Axel Kohlmeyer on Dec 1 2015, 23:09.

Nov 21 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14270 f3b2605a-c512-4ea7…
b10ae0abaf08
·sjplimp on Nov 21 2015, 01:35.

Nov 13 2015

create ancillary fix SRP instance in pair srp constructor.
7bf781c1f6e3
·Axel Kohlmeyer on Nov 13 2015, 20:02.

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 24 2015

make sure we return 0.0 in case no scalar compute condition is met
9333dc81477f
·Axel Kohlmeyer on Oct 24 2015, 01:21.

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 22 2015

remove obsolete code that has been replaced/renamed by steve
be8c761243c0
·Axel Kohlmeyer on Oct 22 2015, 16:58.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
823cc16bdf78
·Axel Kohlmeyer on Oct 22 2015, 14:17.

Oct 21 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7…
8a10c55a3b2c
·sjplimp on Oct 21 2015, 21:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14138 f3b2605a-c512-4ea7…
abe4c06219b8
·sjplimp on Oct 21 2015, 21:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14135 f3b2605a-c512-4ea7…
b036260091bd
·sjplimp on Oct 21 2015, 21:28.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14134 f3b2605a-c512-4ea7…
d145ae099ed8
·sjplimp on Oct 21 2015, 21:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7…
9a878cdd6718
·sjplimp on Oct 21 2015, 20:29.

Oct 15 2015

remove dead code
685057a5b0a6
·Axel Kohlmeyer on Oct 15 2015, 22:46.

Oct 13 2015

make output format compatible with 64-bit atom tags
01bc89804f49
·Axel Kohlmeyer on Oct 13 2015, 19:48.
add argument checking and handle timerstep counters with 64-bit integers…
8cdb890b10c6
·Axel Kohlmeyer on Oct 13 2015, 18:16.

Oct 12 2015

avoid potential NULL pointer dereference
9b3877270cb6
·Axel Kohlmeyer on Oct 12 2015, 22:02.
remove dead code
47dff86b8412
·Axel Kohlmeyer on Oct 12 2015, 21:13.

Oct 7 2015

make sure energy is 0.0 in case Pair::ev_tally() is called for vflag but no…
ce2945e50e20
·Axel Kohlmeyer on Oct 7 2015, 00:27.

Oct 6 2015

avoid appying uninitialized forces for short distances
6854017f1cc1
·Axel Kohlmeyer on Oct 6 2015, 23:45.

Oct 3 2015

plug (unlikely) memory leaks
f21ad0786284
·Axel Kohlmeyer on Oct 3 2015, 17:15.

Oct 2 2015

need to include stdlib.h when using free()
00a9c05d2a66
·Axel Kohlmeyer on Oct 2 2015, 18:11.

Sep 30 2015

remove unlikely potential memory leak and more LAMMPS conforming error handling
651923956374
·Axel Kohlmeyer on Sep 30 2015, 21:30.

Sep 29 2015

fix memory leak and off-by-one error
b09f5abaaa4c
·Axel Kohlmeyer on Sep 29 2015, 22:10.
fix typo detected by coverity scan
70d3f68ab7e9
·Axel Kohlmeyer on Sep 29 2015, 20:47.
avoid division by zero
277406923690
·Axel Kohlmeyer on Sep 29 2015, 19:28.
check for positive return value before calling ftruncate()
38158c71d65c
·Axel Kohlmeyer on Sep 29 2015, 18:07.

Sep 28 2015

allow variable size host string
b9592245ea97
·Axel Kohlmeyer on Sep 28 2015, 23:09.
incorporate contributed code from jorge ramirez
1000caeceae3
·Axel Kohlmeyer on Sep 28 2015, 21:50.

Sep 3 2015

undo cosmetic differences between LAMMPS-ICMS and LAMMPS
c503b8736d38
·Axel Kohlmeyer on Sep 3 2015, 12:51.

Aug 26 2015

remove obsolete, undocumented or unused styles
7746cf6aae01
·Axel Kohlmeyer on Aug 26 2015, 06:38.

Jul 25 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
dbaf66018cf4
·Axel Kohlmeyer on Jul 25 2015, 13:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13723 f3b2605a-c512-4ea7…
2a05c2eaec21
·sjplimp on Jul 25 2015, 01:22.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13722 f3b2605a-c512-4ea7…
bbef0a814a8c
·sjplimp on Jul 25 2015, 01:15.

Jul 17 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13616 f3b2605a-c512-4ea7…
6295fc690850
·sjplimp on Jul 17 2015, 00:30.

Jul 15 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13601 f3b2605a-c512-4ea7…
f7bc08d83d39
·sjplimp on Jul 15 2015, 23:29.

Jul 14 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
f80fb40454c6
·Axel Kohlmeyer on Jul 14 2015, 17:19.

Jul 13 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13568 f3b2605a-c512-4ea7…
ac35671f8a49
·sjplimp on Jul 13 2015, 17:00.

Jul 1 2015

include update/bugfix for compute ackland/atom from brian barnes
e991597c6096
·Axel Kohlmeyer on Jul 1 2015, 19:34.

Jun 17 2015

more fixes for C++11 compatibility
417a56728c39
·Axel Kohlmeyer on Jun 17 2015, 22:40.
removed dead code and silence warnings about C++ standard violations
d35e3291a336
·Axel Kohlmeyer on Jun 17 2015, 21:56.

lammps/src/USER-MISClammm-master-deprecated214494477854d79c568f1f4…

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lammps/src/USER-MISC
lammm-master-deprecated214494477854d79c568f1f4…