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c041727e4f
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remove dead code and reduce trivial compiler warnings (clang++)
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2017-03-27 14:28:50 -04:00 |
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3feffbe1de
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Removed diagnostics.
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2017-03-27 13:49:53 -04:00 |
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04fd038d35
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Fixed a bug with equal-style variables as manifold params.
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2017-03-27 13:46:57 -04:00 |
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0463923e33
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USER-DPD Kokkos: tighten up the SSA data allocation to what is needed.
A future version was planned to use more space for a ghost work queue.
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2017-03-27 11:04:41 -05:00 |
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28784a4ce2
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Now with the correct math, make read_restart properly size the atom_vec_* data
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2017-03-27 08:38:40 -05:00 |
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5f0823172c
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Make read_restart properly size the atom_vec_* data when reading via mpiio
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2017-03-27 06:56:28 -04:00 |
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b418b46a03
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USER-DPD: bugfix for an array that changed length in the non-kokkos version.
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2017-03-27 06:56:16 -04:00 |
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3dfe4505dd
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24Mar17 patch sync with SVN
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2017-03-24 15:17:51 -06:00 |
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394e9b42b0
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new CHARMM pair styles with force swithing/shifting
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2017-03-24 13:53:07 -06:00 |
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e6fcaefe95
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Merge pull request #431 from v0i0/fix-airebo-morse
Fix airebo/morse
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2017-03-24 10:03:29 -06:00 |
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f5a85d68ad
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Merge pull request #429 from akohlmey/updates-for-stable
Collected updates for stable release
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2017-03-24 10:01:23 -06:00 |
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277b93cb89
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Merge pull request #417 from tonnamb/add-pair-zhou
add new pair potential for metal-organic interactions - pair style momb
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2017-03-24 09:41:30 -06:00 |
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8820315ff9
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Merge branch 'master' into updates-for-stable
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2017-03-23 17:57:02 -04:00 |
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44841f6891
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fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
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2017-03-23 15:31:27 -06:00 |
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47cade2bcf
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re-arranged functions to make it easier to compare with non-threaded. port bugfixes to airebo to USER-OMP
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2017-03-23 15:19:02 -04:00 |
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a72efbea36
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whitespace cleanup
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2017-03-23 15:18:23 -04:00 |
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5c9892c083
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apply airebo/m bugfix also to USER-OMP version
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2017-03-23 14:14:49 -04:00 |
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9ecc5c8cf7
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Merge branch 'fix-airebo-morse' of https://github.com/v0i0/lammps into pull-431
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2017-03-23 14:12:37 -04:00 |
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47cebb0d23
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And getting it right...
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2017-03-23 17:43:27 +01:00 |
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f127e428cc
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Fix airebo/morse
Introduced in b3d2fb91, PCCf_2_0 does not get initialized in ::settings
in PairAIREBOMorse. Future proof by calling super-class.
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2017-03-23 17:37:49 +01:00 |
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568b67eee9
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include citation for reference paper into pair style momb
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2017-03-23 12:00:53 -04:00 |
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b88a749680
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rename a couple more references to pair style zhou into momb
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2017-03-23 11:38:33 -04:00 |
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343c9eda82
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change zhou to momb in src/USER-MISC/README
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2017-03-23 10:24:13 -04:00 |
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df8dbec676
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rename pair_zhou to pair_momb in src and change class name from PairZhou to PairMomb
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2017-03-23 10:22:49 -04:00 |
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daae76c465
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Add names Tonnam and Ya to README
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2017-03-22 15:59:00 -04:00 |
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1ea9a14121
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Add Tonnam and Ya names
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2017-03-22 15:55:34 -04:00 |
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dc1d93a491
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some more whitespace cleanup
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2017-03-22 15:08:09 -04:00 |
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cb9059652d
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a few more small changes to integrate pair style zhou properly
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2017-03-22 14:39:46 -04:00 |
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43f27250b5
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Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417
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2017-03-22 14:05:16 -04:00 |
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af0b5b0e84
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Removed dead code
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2017-03-22 16:23:29 +00:00 |
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7435084375
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Verified oxDNA with modified nucleotide layout
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2017-03-22 15:59:10 +00:00 |
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f7bdf128ea
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cleaned fix latte
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2017-03-22 09:35:47 -06:00 |
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7ed500e829
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added virial
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2017-03-21 17:09:42 -06:00 |
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3c91f9734d
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make RK solver check in fix_rx_kokkos.cpp be as lenient as in fix_rx.cpp
NOTE: the (y < -MY_EPSILON) test was too strict, but don't know by how much
This needs to be revisited before merging back to LAMMPS master.
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2017-03-21 17:12:09 -04:00 |
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dcede304df
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changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
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2017-03-21 08:56:37 -06:00 |
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4ad1c82fcf
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Merge branch 'USER-DPD_GBhacks' into USER-DPD_GBhacks_cps
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2017-03-20 14:37:32 -04:00 |
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ce94d7a4df
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Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks
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2017-03-20 12:16:01 -06:00 |
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2c93065786
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Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos
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2017-03-20 12:13:35 -06:00 |
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554531a302
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update permissions
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2017-03-20 13:51:36 -04:00 |
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5b842f0010
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Teff and exchange bugfix, as per Greg Dignon to match python examples
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2017-03-20 09:15:48 -04:00 |
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20de98e898
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Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks, bring in bugfix
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2017-03-19 21:22:59 -04:00 |
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a68f3a93e5
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USER-DPD Kokkos: bugfix, add a misisng line of code in pair_exp6_rx_kokkos.cpp
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2017-03-19 21:12:52 -04:00 |
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b6ecfb91c4
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deleted pair_zhou in main/src (moved to USER-MISC)
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2017-03-18 21:22:02 -04:00 |
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2ab77caa8b
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adapt to LAMMPS coding style
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2017-03-18 21:01:40 -04:00 |
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da81531906
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move pair_zhou to USER-MISC and update USER-MISC/README
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2017-03-18 20:54:12 -04:00 |
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5be32f5d8d
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remove pair_zhou from Makefile.list
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2017-03-18 20:48:49 -04:00 |
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b3c46b7269
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Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks, bugfix for bonds
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2017-03-17 20:15:24 -04:00 |
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fff43a4604
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USER-DPD Kokkos: bugfix for npair_ssa_kokkos.cpp corresponding to 0cd3f0cd
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2017-03-17 19:33:04 -04:00 |
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0cd3f0cd63
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USER-DPD: bugfix for npair_half_bin_newton_ssa when bonds are involved.
Only locals have valid special[] arrays, so when finding neighbors of
ghosts, we have to swap the arguments to find_special().
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2017-03-17 19:22:02 -04:00 |
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75670244bb
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Added ONE-TYPE template capability to vectorized_operator and cleaned up timers.
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2017-03-17 17:02:47 -04:00 |
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