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Diffusion lammps (lammm-devel) Graph

lammps/src/USER-OMP
lammm-devel

History Graph

CommitAuthorDetailsCommitted
ec23aef20b22Axel Kohlmeyer
fix reaxc division by zero bug also for USER-OMP variant 
Jul 21 2017
8499e72cdc91Axel Kohlmeyer
updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with… 
Jul 20 2017
358915d16ee7Axel Kohlmeyer
avoid division by zero in peri pair styles 
Jul 18 2017
bc5186bc30e1Axel Kohlmeyer
fix unitialized pointer issue in USER-OMP with pppm/disp 
Jul 18 2017
c3a2ed0d1b30Axel Kohlmeyer
plug small memory leak in USER-OMP variants of pppm kspace styles 
Jul 18 2017
32ca58bdf23cAxel Kohlmeyer
whitespace cleanup 
Jul 13 2017
609c8b1e8774Axel Kohlmeyer
add flag to reax/c system struct to signaling, whether OpenMP is active 
Jul 13 2017
fc36754ca22asjplimp/GitHub
Merge pull request #561 from v0i0/fix-airebo-various 
Jul 13 2017
fc6c10c9a98asjplimp/GitHub
Merge pull request #571 from hasanmetin/reaxc-omp-credits-update 
Jul 13 2017
de8d417aeccdAxel Kohlmeyer
fix off-by-one memory allocation bug 
Jul 13 2017
0af9203fdc99Axel Kohlmeyer
remove useless and incorrect neighbor list request in fix qeq/comb/omp 
Jul 13 2017
f7f4a24930baAxel Kohlmeyer
whitspace cleanup 
Jul 11 2017
338fc2897073Axel Kohlmeyer
combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp 
Jul 11 2017
5a1e020bf01cH. Metin Aktulga
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp 
Jul 11 2017
e493b6a648b2Markus Hoehnerbach
Fix sigcut class variable actually used 
Jul 5 2017
8c3f6947ad48Axel Kohlmeyer
remove unused variables to silence compiler warnings 
Jul 5 2017
ff761d639a78Markus Hoehnerbach
Sync AIREBO USER-OMP implementation. 
Jul 5 2017
6fc0a94e8783sjplimp/GitHub
Merge pull request #524 from martok/package-meamc 
Jul 3 2017
9eeb97b039f7sjplimp/GitHub
Merge pull request #544 from akohlmey/tip4p-triclinic 
Jul 3 2017
18983c307e96Axel Kohlmeyer
fix qeq/reax/omp bugfix from metin 
Jun 23 2017
05fbf9345518Axel Kohlmeyer
skip deleting internal data before setup has been run 
Jun 23 2017
f8364342c238Axel Kohlmeyer
port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp 
Jun 23 2017
0cfe8980d4caAxel Kohlmeyer
dead code removal 
Jun 21 2017
15c596153aaaAxel Kohlmeyer
remove dead code 
Jun 20 2017
812f1a8fabd7Axel Kohlmeyer
remove local variables shadowing global ones in BondsOMP() 
Jun 20 2017
ffa906de6ff6Axel Kohlmeyer
add C++ format identifiers to .h files 
Jun 20 2017
72a1364d854fAxel Kohlmeyer/GitHub
Merge branch 'master' into package-meamc 
Jun 20 2017
164cedf3539cAxel Kohlmeyer
protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to… 
Jun 19 2017
0588c382f0a6sjplimp/GitHub
Merge pull request #513 from v0i0/bugfix-airebo-nconj-kronecker 
Jun 15 2017
d3c90f3c14ddsjplimp/GitHub
Merge pull request #510 from akohlmey/collected-small-changes 
Jun 15 2017
5c5b4ffadba9sjplimp/GitHub
Merge pull request #522 from akohlmey/tip4p-cleanup-refactor 
Jun 15 2017
d41c617d1de0sjplimp/GitHub
Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp 
Jun 15 2017
6b289b07942dAxel Kohlmeyer
change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0… 
Jun 12 2017
b45a95107d95Axel Kohlmeyer
remove ambiguous access conflict to fm_exp() in pair style agni/omp after… 
Jun 12 2017
2f6bbcfbbcbaAxel Kohlmeyer
output detailed multi-thread performance data only with "timer full" 
Jun 9 2017
c160d0cd5eecAxel Kohlmeyer
fix reax/c/species/omp doesn't is not needed anymore 
Jun 9 2017
2e728972e21eAxel Kohlmeyer
make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and… 
Jun 7 2017
5cb56796a22fAxel Kohlmeyer
alias pair style lj/sf to lj/smooth/linear and remove/update related files 
Jun 6 2017
302599640791Axel Kohlmeyer
Merge branch 'master' into add-user-reaxc-omp 
May 31 2017
937cf0b996e5Markus Hoehnerbach
Bugfix: Kronecker term ignored in spline forces. 
May 31 2017
75b567a45762Axel Kohlmeyer
add "atomonly" optimized neighbor list build styles to USER-OMP 
May 30 2017
c0339120d2a5Axel Kohlmeyer
add missing neighbor list class definitions to USER-OMP 
May 27 2017
f1ec6dc41aa4Axel Kohlmeyer
dead code removal and reformatting 
May 26 2017
c3f6e27bfe2eAxel Kohlmeyer
augment documentation for newly added multi-threaded reax/c styles 
May 25 2017
0a2fe705114cAxel Kohlmeyer
remove redundant code from fix qeq/reax and qeq/reax/omp 
May 25 2017
271431ab1834Axel Kohlmeyer
clean up code so it can be compiled with and without OpenMP enabled regardless… 
May 24 2017
88d4150d2bf8Axel Kohlmeyer
remove trailing whitespace 
May 24 2017
0e3cfbc007c8Axel Kohlmeyer
remove trailing whitespace 
May 24 2017
5345ad2da7bdAxel Kohlmeyer
merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do. 
May 24 2017
cb3344a33715sjplimp/GitHub
Merge pull request #489 from akohlmey/thread-safe-biasing 
May 18 2017
4b61cf6f52f3sjplimp/GitHub
Merge pull request #483 from akohlmey/airebo-spline-bugfix-refactor 
May 18 2017
d2810f9f8372Axel Kohlmeyer
port thread-safe temperature biasing from LAMMPS-ICMS 
May 17 2017
7f9a331c7355Steve Plimpton
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue 
May 16 2017
c11e87618bc8Axel Kohlmeyer
implement second bugfix suggestion from @CF17 on issue #59 
May 16 2017
deff6ffaac3bsjplimp/GitHub
Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent 
May 11 2017
390ceb1475a7Axel Kohlmeyer
whitespace cleanup 
May 9 2017
6c5edf6c709eAxel Kohlmeyer
performance improvement through avoiding function call and dereference overhead 
May 9 2017
42531389df27DallasTrinkle
Cleanup of style (removing all tabs, shortened long lines). 
May 4 2017
f7230006fef4DallasTrinkle
OpenMP version added. 
May 4 2017
dcc5472cba99sjplimp/GitHub
Merge pull request #452 from akohlmey/small-fixes-and-updates 
May 4 2017
3e60f79f1d62Axel Kohlmeyer
remove cg/cmm style name aliases 
Apr 26 2017
481927ff16edAxel Kohlmeyer
correct 'thrid' instead of 'third' 
Apr 17 2017
c041727e4fedAxel Kohlmeyer
remove dead code and reduce trivial compiler warnings (clang++) 
Mar 27 2017
e6fcaefe95d3sjplimp/GitHub
Merge pull request #431 from v0i0/fix-airebo-morse 
Mar 24 2017
47cade2bcff2Axel Kohlmeyer
re-arranged functions to make it easier to compare with non-threaded. port… 
Mar 23 2017
5c9892c083ddAxel Kohlmeyer
apply airebo/m bugfix also to USER-OMP version 
Mar 23 2017
7dd60f97377aRichard Berger
Fix typos in src files 
Mar 6 2017
1cd4c48cccdbSteve Plimpton
new SNAP potential for W 
Feb 21 2017
851f80464fd2sjplimp/GitHub
Merge pull request #361 from akohlmey/user-omp-fix-per-atom-data 
Jan 26 2017
8b7bd9d88eb4Axel Kohlmeyer
fix bug where per atom data for USER-OMP was reducing the wrong arrays with… 
Jan 26 2017
b5cb74bd3343Axel Kohlmeyer
skip list build is compatible with NP_GHOST 
Jan 24 2017
31976d1dee2dAxel Kohlmeyer
skip list definition was missing NP_HALFFULL flag 
Jan 24 2017
f6a819580c6bSteve Plimpton
pair TIP4P bug fix for cutoffs >> box size 
Jan 6 2017
39a12b15d7eaAxel Kohlmeyer
Merge branch 'master' into new-neighbor 
Dec 7 2016
0ffa50f8e87aSteve Plimpton
tweaked author syntax 
Nov 22 2016
74c0e4dd5c10sjplimp/GitHub
Merge pull request #278 from akohlmey/pair-agni 
Nov 17 2016
2535e44991a2sjplimp/GitHub
Merge pull request #271 from akohlmey/tersoff-modc 
Nov 17 2016
d0124eac95e1Axel Kohlmeyer
optimized data access and using approximate exponential for USER-OMP version 
Nov 12 2016
5685131fe233Axel Kohlmeyer
add USER-OMP version of pair style agni 
Nov 12 2016
71ee2ecaa1e0Axel Kohlmeyer
integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU) 
Nov 9 2016
054ab6bff32fAnders Hafreager
Initializing pointers in USER-OMP 
Nov 7 2016
f0131393e00asjplimp/GitHub
Merge pull request #248 from akohlmey/collected-small-fixes 
Nov 4 2016
32e0a5834319sjplimp/GitHub
Merge pull request #247 from akohlmey/bounds-error-with-code-line 
Nov 4 2016
b156771721eeAxel Kohlmeyer
build short neighbor list for sw on based on ij parameters only 
Nov 2 2016
e13e4031cfd4Axel Kohlmeyer
avoid memory leak in pppm/disp/omp 
Nov 1 2016
f9a9e27f5a9aAxel Kohlmeyer
add error location propagation to atom->set_mass() and atom->check_mass() 
Oct 26 2016
ef9f7c818e1aAxel Kohlmeyer
fix off-by-one bug in buffer re-allocator 
Oct 26 2016
8e61bed2d855Axel Kohlmeyer
add USER-OMP variant of manybody short neighbor list 
Oct 26 2016
ef079ae4eb87Axel Kohlmeyer
bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS 
Oct 11 2016
bb0bfd508b2fAxel Kohlmeyer
Merge branch 'master' into improper-virial-bugfixes 
Oct 11 2016
fca6d721c035Axel Kohlmeyer
completed synchronization with non-threaded version 
Oct 10 2016
615a2da044a3Richard Berger
Migrate changes from GRANULAR to USER-OMP 
Oct 7 2016
887981cfaa29Axel Kohlmeyer
bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U… 
Oct 6 2016
4381db846bcbAxel Kohlmeyer
correct the bug discovered by stan due to uninitialized scale factors for… 
Oct 4 2016
10034ce336d0Axel Kohlmeyer
port support for scale[] factor with fix adapt to OPT and USER-OMP 
Sep 20 2016
e9e9790d6e4aAxel Kohlmeyer
corrections for pair style lj/sf/dipole/sf and its /omp variant 
Sep 15 2016
ebabc8f0bc3bAxel Kohlmeyer
Merge remote-tracking branch 'lammps-rw/integration' into update-neighbor 
Sep 9 2016
3842aa609531Axel Kohlmeyer
forward skip lists /omp neighbor list builds to non-omp implementations 
Sep 9 2016
5c927ca8398eAxel Kohlmeyer
Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation 
Sep 8 2016
4bb42be3cc09Axel Kohlmeyer
implement vashishta/table/omp in USER-OMP 
Sep 8 2016
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