Diffusion lammps (master) History

USER-OMP
master88a33edb502273cfdd07b47…

Oct 5 2017

Remove hardcoded value in fix_qeq_reax
eecd2fbaee77
·Stan Moore on Oct 5 2017, 19:23.

Jul 21 2017

fix reaxc division by zero bug also for USER-OMP variant
ec23aef20b22
·Axel Kohlmeyer on Jul 21 2017, 00:19.

Jul 20 2017

updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with…
8499e72cdc91
·Axel Kohlmeyer on Jul 20 2017, 18:11.

Jul 18 2017

avoid division by zero in peri pair styles
358915d16ee7
·Axel Kohlmeyer on Jul 18 2017, 13:26.
fix unitialized pointer issue in USER-OMP with pppm/disp
bc5186bc30e1
·Axel Kohlmeyer on Jul 18 2017, 06:44.
plug small memory leak in USER-OMP variants of pppm kspace styles
c3a2ed0d1b30
·Axel Kohlmeyer on Jul 18 2017, 05:56.

Jul 13 2017

whitespace cleanup
32ca58bdf23c
·Axel Kohlmeyer on Jul 13 2017, 23:34.
add flag to reax/c system struct to signaling, whether OpenMP is active
609c8b1e8774
·Axel Kohlmeyer on Jul 13 2017, 23:32.
Merge pull request #561 from v0i0/fix-airebo-various
fc36754ca22a
·sjplimp / GitHub on Jul 13 2017, 21:10.
Merge pull request #571 from hasanmetin/reaxc-omp-credits-update
fc6c10c9a98a
·sjplimp / GitHub on Jul 13 2017, 19:27.
fix off-by-one memory allocation bug
de8d417aeccd
·Axel Kohlmeyer on Jul 13 2017, 16:55.
remove useless and incorrect neighbor list request in fix qeq/comb/omp
0af9203fdc99
·Axel Kohlmeyer on Jul 13 2017, 00:32.

Jul 11 2017

whitspace cleanup
f7f4a24930ba
·Axel Kohlmeyer on Jul 11 2017, 21:01.
combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp
338fc2897073
·Axel Kohlmeyer on Jul 11 2017, 20:59.
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
5a1e020bf01c
·H. Metin Aktulga on Jul 11 2017, 17:05.

Jul 5 2017

Fix sigcut class variable actually used
e493b6a648b2
·Markus Hoehnerbach on Jul 5 2017, 22:52.
remove unused variables to silence compiler warnings
8c3f6947ad48
·Axel Kohlmeyer on Jul 5 2017, 22:19.
Sync AIREBO USER-OMP implementation.
ff761d639a78
·Markus Hoehnerbach on Jul 5 2017, 15:29.

Jul 3 2017

Merge pull request #524 from martok/package-meamc
6fc0a94e8783
·sjplimp / GitHub on Jul 3 2017, 20:30.
Merge pull request #544 from akohlmey/tip4p-triclinic
9eeb97b039f7
·sjplimp / GitHub on Jul 3 2017, 20:24.

Jun 23 2017

fix qeq/reax/omp bugfix from metin
18983c307e96
·Axel Kohlmeyer on Jun 23 2017, 22:24.
skip deleting internal data before setup has been run
05fbf9345518
·Axel Kohlmeyer on Jun 23 2017, 16:37.
port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp
f8364342c238
·Axel Kohlmeyer on Jun 23 2017, 00:12.

Jun 21 2017

dead code removal
0cfe8980d4ca
·Axel Kohlmeyer on Jun 21 2017, 04:07.

Jun 20 2017

remove dead code
15c596153aaa
·Axel Kohlmeyer on Jun 20 2017, 23:38.
remove local variables shadowing global ones in BondsOMP()
812f1a8fabd7
·Axel Kohlmeyer on Jun 20 2017, 23:20.
add C++ format identifiers to .h files
ffa906de6ff6
·Axel Kohlmeyer on Jun 20 2017, 22:18.
Merge branch 'master' into package-meamc
72a1364d854f
·Axel Kohlmeyer / GitHub on Jun 20 2017, 19:21.

Jun 19 2017

protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to…
164cedf3539c
·Axel Kohlmeyer on Jun 19 2017, 21:31.

Jun 15 2017

Merge pull request #513 from v0i0/bugfix-airebo-nconj-kronecker
0588c382f0a6
·sjplimp / GitHub on Jun 15 2017, 19:12.
Merge pull request #510 from akohlmey/collected-small-changes
d3c90f3c14dd
·sjplimp / GitHub on Jun 15 2017, 19:12.
Merge pull request #522 from akohlmey/tip4p-cleanup-refactor
5c5b4ffadba9
·sjplimp / GitHub on Jun 15 2017, 16:48.
Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp
d41c617d1de0
·sjplimp / GitHub on Jun 15 2017, 16:24.

Jun 12 2017

change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0…
6b289b07942d
·Axel Kohlmeyer on Jun 12 2017, 20:07.
remove ambiguous access conflict to fm_exp() in pair style agni/omp after…
b45a95107d95
·Axel Kohlmeyer on Jun 12 2017, 00:45.

Jun 9 2017

output detailed multi-thread performance data only with "timer full"
2f6bbcfbbcba
·Axel Kohlmeyer on Jun 9 2017, 21:11.
fix reax/c/species/omp doesn't is not needed anymore
c160d0cd5eec
·Axel Kohlmeyer on Jun 9 2017, 17:04.

Jun 7 2017

make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and…
2e728972e21e
·Axel Kohlmeyer on Jun 7 2017, 23:09.

Jun 6 2017

alias pair style lj/sf to lj/smooth/linear and remove/update related files
5cb56796a22f
·Axel Kohlmeyer on Jun 6 2017, 23:26.

May 31 2017

Merge branch 'master' into add-user-reaxc-omp
302599640791
·Axel Kohlmeyer on May 31 2017, 18:53.
Bugfix: Kronecker term ignored in spline forces.
937cf0b996e5
·Markus Hoehnerbach on May 31 2017, 12:20.

May 30 2017

add "atomonly" optimized neighbor list build styles to USER-OMP
75b567a45762
·Axel Kohlmeyer on May 30 2017, 22:50.

May 27 2017

add missing neighbor list class definitions to USER-OMP
c0339120d2a5
·Axel Kohlmeyer on May 27 2017, 03:28.

May 26 2017

dead code removal and reformatting
f1ec6dc41aa4
·Axel Kohlmeyer on May 26 2017, 00:55.

May 25 2017

augment documentation for newly added multi-threaded reax/c styles
c3f6e27bfe2e
·Axel Kohlmeyer on May 25 2017, 23:00.
remove redundant code from fix qeq/reax and qeq/reax/omp
0a2fe705114c
·Axel Kohlmeyer on May 25 2017, 22:31.

May 24 2017

clean up code so it can be compiled with and without OpenMP enabled regardless…
271431ab1834
·Axel Kohlmeyer on May 24 2017, 23:25.
remove trailing whitespace
88d4150d2bf8
·Axel Kohlmeyer on May 24 2017, 22:29.
remove trailing whitespace
0e3cfbc007c8
·Axel Kohlmeyer on May 24 2017, 22:29.
merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do.
5345ad2da7bd
·Axel Kohlmeyer on May 24 2017, 22:24.

May 18 2017

Merge pull request #489 from akohlmey/thread-safe-biasing
cb3344a33715
·sjplimp / GitHub on May 18 2017, 17:15.
Merge pull request #483 from akohlmey/airebo-spline-bugfix-refactor
4b61cf6f52f3
·sjplimp / GitHub on May 18 2017, 17:01.

May 17 2017

port thread-safe temperature biasing from LAMMPS-ICMS
d2810f9f8372
·Axel Kohlmeyer on May 17 2017, 00:15.

May 16 2017

bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
7f9a331c7355
·Steve Plimpton on May 16 2017, 23:51.
implement second bugfix suggestion from @CF17 on issue #59
c11e87618bc8
·Axel Kohlmeyer on May 16 2017, 20:18.

May 11 2017

Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
deff6ffaac3b
·sjplimp / GitHub on May 11 2017, 17:22.

May 9 2017

whitespace cleanup
390ceb1475a7
·Axel Kohlmeyer on May 9 2017, 21:49.
performance improvement through avoiding function call and dereference overhead
6c5edf6c709e
·Axel Kohlmeyer on May 9 2017, 21:38.

May 4 2017

Cleanup of style (removing all tabs, shortened long lines).
42531389df27
·DallasTrinkle on May 4 2017, 22:28.
OpenMP version added.
f7230006fef4
·DallasTrinkle on May 4 2017, 22:08.
Merge pull request #452 from akohlmey/small-fixes-and-updates
dcc5472cba99
·sjplimp / GitHub on May 4 2017, 19:23.

Apr 26 2017

remove cg/cmm style name aliases
3e60f79f1d62
·Axel Kohlmeyer on Apr 26 2017, 23:24.

Apr 17 2017

correct 'thrid' instead of 'third'
481927ff16ed
·Axel Kohlmeyer on Apr 17 2017, 23:49.

Mar 27 2017

remove dead code and reduce trivial compiler warnings (clang++)
c041727e4fed
·Axel Kohlmeyer on Mar 27 2017, 20:28.

Mar 24 2017

Merge pull request #431 from v0i0/fix-airebo-morse
e6fcaefe95d3
·sjplimp / GitHub on Mar 24 2017, 17:03.

Mar 23 2017

re-arranged functions to make it easier to compare with non-threaded. port…
47cade2bcff2
·Axel Kohlmeyer on Mar 23 2017, 20:19.
apply airebo/m bugfix also to USER-OMP version
5c9892c083dd
·Axel Kohlmeyer on Mar 23 2017, 19:14.

Mar 6 2017

Fix typos in src files
7dd60f97377a
·Richard Berger on Mar 6 2017, 03:03.

Feb 21 2017

new SNAP potential for W
1cd4c48cccdb
·Steve Plimpton on Feb 21 2017, 23:49.

Jan 26 2017

Merge pull request #361 from akohlmey/user-omp-fix-per-atom-data
851f80464fd2
·sjplimp / GitHub on Jan 26 2017, 21:50.
fix bug where per atom data for USER-OMP was reducing the wrong arrays with…
8b7bd9d88eb4
·Axel Kohlmeyer on Jan 26 2017, 20:59.

Jan 24 2017

skip list build is compatible with NP_GHOST
b5cb74bd3343
·Axel Kohlmeyer on Jan 24 2017, 01:21.
skip list definition was missing NP_HALFFULL flag
31976d1dee2d
·Axel Kohlmeyer on Jan 24 2017, 01:20.

Jan 6 2017

pair TIP4P bug fix for cutoffs >> box size
f6a819580c6b
·Steve Plimpton on Jan 6 2017, 17:57.

Dec 7 2016

Merge branch 'master' into new-neighbor
39a12b15d7ea
·Axel Kohlmeyer on Dec 7 2016, 19:40.

Nov 22 2016

tweaked author syntax
0ffa50f8e87a
·Steve Plimpton on Nov 22 2016, 16:15.

Nov 17 2016

Merge pull request #278 from akohlmey/pair-agni
74c0e4dd5c10
·sjplimp / GitHub on Nov 17 2016, 17:04.
Merge pull request #271 from akohlmey/tersoff-modc
2535e44991a2
·sjplimp / GitHub on Nov 17 2016, 17:00.

Nov 12 2016

optimized data access and using approximate exponential for USER-OMP version
d0124eac95e1
·Axel Kohlmeyer on Nov 12 2016, 14:36.
add USER-OMP version of pair style agni
5685131fe233
·Axel Kohlmeyer on Nov 12 2016, 01:08.

Nov 9 2016

integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU)
71ee2ecaa1e0
·Axel Kohlmeyer on Nov 9 2016, 20:52.

Nov 7 2016

Initializing pointers in USER-OMP
054ab6bff32f
·Anders Hafreager on Nov 7 2016, 21:07.

Nov 4 2016

Merge pull request #248 from akohlmey/collected-small-fixes
f0131393e00a
·sjplimp / GitHub on Nov 4 2016, 17:58.
Merge pull request #247 from akohlmey/bounds-error-with-code-line
32e0a5834319
·sjplimp / GitHub on Nov 4 2016, 17:58.

Nov 2 2016

build short neighbor list for sw on based on ij parameters only
b156771721ee
·Axel Kohlmeyer on Nov 2 2016, 22:09.

Nov 1 2016

avoid memory leak in pppm/disp/omp
e13e4031cfd4
·Axel Kohlmeyer on Nov 1 2016, 21:48.

Oct 26 2016

add error location propagation to atom->set_mass() and atom->check_mass()
f9a9e27f5a9a
·Axel Kohlmeyer on Oct 26 2016, 22:01.
fix off-by-one bug in buffer re-allocator
ef9f7c818e1a
·Axel Kohlmeyer on Oct 26 2016, 16:14.
add USER-OMP variant of manybody short neighbor list
8e61bed2d855
·Axel Kohlmeyer on Oct 26 2016, 15:51.

Oct 11 2016

bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS
ef079ae4eb87
·Axel Kohlmeyer on Oct 11 2016, 05:56.
Merge branch 'master' into improper-virial-bugfixes
bb0bfd508b2f
·Axel Kohlmeyer on Oct 11 2016, 05:55.

Oct 10 2016

completed synchronization with non-threaded version
fca6d721c035
·Axel Kohlmeyer on Oct 10 2016, 15:16.

Oct 7 2016

Migrate changes from GRANULAR to USER-OMP
615a2da044a3
·Richard Berger on Oct 7 2016, 03:48.

Oct 6 2016

bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U…
887981cfaa29
·Axel Kohlmeyer on Oct 6 2016, 23:20.

Oct 4 2016

correct the bug discovered by stan due to uninitialized scale factors for…
4381db846bcb
·Axel Kohlmeyer on Oct 4 2016, 20:33.

Sep 20 2016

port support for scale[] factor with fix adapt to OPT and USER-OMP
10034ce336d0
·Axel Kohlmeyer on Sep 20 2016, 22:46.

Sep 15 2016

corrections for pair style lj/sf/dipole/sf and its /omp variant
e9e9790d6e4a
·Axel Kohlmeyer on Sep 15 2016, 15:30.

Sep 9 2016

Merge remote-tracking branch 'lammps-rw/integration' into update-neighbor
ebabc8f0bc3b
·Axel Kohlmeyer on Sep 9 2016, 21:46.
forward skip lists /omp neighbor list builds to non-omp implementations
3842aa609531
·Axel Kohlmeyer on Sep 9 2016, 21:23.

Sep 8 2016

Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation
5c927ca8398e
·Axel Kohlmeyer on Sep 8 2016, 23:22.

lammps/src/USER-OMPmaster88a33edb502273cfdd07b47…

Oct 5 2017

Jul 21 2017

Jul 20 2017

Jul 18 2017

Jul 13 2017

Jul 11 2017

Jul 5 2017

Jul 3 2017

Jun 23 2017

Jun 21 2017

Jun 20 2017

Jun 19 2017

Jun 15 2017

Jun 12 2017

Jun 9 2017

Jun 7 2017

Jun 6 2017

May 31 2017

May 30 2017

May 27 2017

May 26 2017

May 25 2017

May 24 2017

May 18 2017

May 17 2017

May 16 2017

May 11 2017

May 9 2017

May 4 2017

Apr 26 2017

Apr 17 2017

Mar 27 2017

Mar 24 2017

Mar 23 2017

Mar 6 2017

Feb 21 2017

Jan 26 2017

Jan 24 2017

Jan 6 2017

Dec 7 2016

Nov 22 2016

Nov 17 2016

Nov 12 2016

Nov 9 2016

Nov 7 2016

Nov 4 2016

Nov 2 2016

Nov 1 2016

Oct 26 2016

Oct 11 2016

Oct 10 2016

Oct 7 2016

Oct 6 2016

Oct 4 2016

Sep 20 2016

Sep 15 2016

Sep 9 2016

Sep 8 2016

lammps/src/USER-OMP
master88a33edb502273cfdd07b47…