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d00eaef070
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Allow 'set' command to change atom velocities
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2018-07-13 23:05:44 -04:00 |
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e7f4e059cf
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convert to KSspace style rather than fix
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2018-07-13 16:46:06 -06:00 |
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286a284c5a
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Merge branch 'gran_mods' of github.com:dsbolin/lammps
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2018-07-13 15:06:44 -06:00 |
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eeaf907227
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Resolved merge conflict.
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2018-07-13 21:36:40 +01:00 |
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b461967e91
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Updated documentation and source
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2018-07-13 20:45:06 +01:00 |
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bf5fbc92df
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Updated documentation and source
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2018-07-13 20:18:53 +01:00 |
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6cfdcd1000
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removed custom error message, information is added to error->one() call
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2018-07-13 08:49:47 -06:00 |
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16381a52b1
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Fix crash in ReaxFF on GPUs
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2018-07-12 20:22:38 -06:00 |
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21f749243a
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Required newton on for pair styles body rounded/polygon and rounded/polyhedron
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2018-07-12 10:21:06 -05:00 |
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81e33f5f78
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Minor fixes & Error message updates in pair_kim.h
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2018-07-11 15:09:58 -07:00 |
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90a9b7ccd1
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Remove pair_kim support for partialVirial - do it w/fdotr
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2018-07-11 15:09:58 -07:00 |
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7eeb96f1af
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Update pair_kim to work with new neig. list Hints
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2018-07-11 15:09:58 -07:00 |
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0fbc6bebf5
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Fix no-virial support -> LAMMPSvirial in pair_kim
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2018-07-11 15:09:58 -07:00 |
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5bdc295331
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Add skin to pair_kim neigh-list cutoffs & update docs
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2018-07-11 15:09:58 -07:00 |
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955fe583d8
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Updated docs for new pair_kim
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2018-07-11 15:09:57 -07:00 |
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cb21051eb8
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Update KIM Model matching code in pair_kim.cpp
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2018-07-11 15:09:28 -07:00 |
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199a017148
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Some cleanup in pair_kim
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2018-07-11 15:09:28 -07:00 |
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a7e3ccd8c4
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Finish off multi-neighbor list support for pair_kim
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2018-07-11 15:09:28 -07:00 |
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f1f140dd5f
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remove unnecessary code in pair_kim.cpp
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2018-07-11 15:09:28 -07:00 |
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cb07782935
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Multiple neig lists working in pair_kim
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2018-07-11 15:09:28 -07:00 |
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5958b24edc
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Adjust some internal pair_kim things
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2018-07-11 15:09:28 -07:00 |
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8a8b968d55
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Fixup the pressure/virial computation in pair_kim
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2018-07-11 15:09:28 -07:00 |
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da9441471a
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Fixup partialVirial bug in pair_kim
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2018-07-11 15:09:28 -07:00 |
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906a12353c
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Fixup neighbor list settings for pair_kim
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2018-07-11 15:09:28 -07:00 |
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8bbba22867
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First working version of pair_kim with kim-api-v2
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2018-07-11 15:09:28 -07:00 |
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2fa9a986de
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Strip out all but NEIGH_PURE_F and Loca from pair_kim
Progress toward implementation of kim-api-v2 support
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2018-07-11 15:09:28 -07:00 |
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b31f0245d0
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2 small bug fixes to load balancing
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2018-07-11 15:55:16 -06:00 |
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4734bc09dc
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Added descriptions of static linking of PLUMED to README files
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2018-07-11 21:56:08 +01:00 |
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8cca44ae45
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removed wrong error messages
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2018-07-11 14:02:51 -06:00 |
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88d3233b66
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replaced printf with fprintf as requested
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2018-07-11 14:02:30 -06:00 |
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aa705f6122
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Added tail correction to fix gcmc
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2018-07-11 15:59:48 -04:00 |
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65d12b1961
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Merge remote-tracking branch 'lammps_upstream/master' into user-uef-image-flags
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2018-07-11 15:18:39 -04:00 |
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71f6991233
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Small tweaks to fix_enforce2d_kokkos
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2018-07-11 12:39:04 -06:00 |
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492e945b5a
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Added options to link plumed statically
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2018-07-11 16:39:52 +01:00 |
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0d1e55c99d
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Removing unnecessary calls to sync/modified in AtomVecSphereKokkos.
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2018-07-11 11:06:16 -04:00 |
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acdc240cdd
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better rRESPA doc page, also a new Makefile.theta
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2018-07-11 08:42:28 -06:00 |
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1f1447c3ac
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need to update exclusions with the new atom IDs in case of molecular systems
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2018-07-11 07:22:47 -04:00 |
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930215a4b1
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superfluous code removal and formatting changes
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2018-07-10 23:10:04 -04:00 |
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c83b5ec226
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Prevent error when Kokkos debug mode turned on
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2018-07-10 19:49:41 -06:00 |
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eaf3d1ea9e
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added an image flag update a la domain->image_flip() to FixNHUef::pre_exchange()
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2018-07-10 19:38:18 -04:00 |
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c3bf7d0971
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added an interface for the inverse c.o.b. matrix to UEF_utils
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2018-07-10 19:02:31 -04:00 |
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5124c9e993
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Fixed bugs in body rounded/polydedra for correct size_border
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2018-07-10 16:53:26 -05:00 |
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9a70f4a08c
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modified UEF_utils to compute inverse change of basis
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2018-07-10 17:10:01 -04:00 |
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687a4427da
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Fix runtime error in pair_dpd_fdt_energy_kokkos due to rmass change
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2018-07-10 12:15:08 -06:00 |
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af0eb52410
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Error out if using fix pour with the KOKKOS package
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2018-07-10 10:21:42 -06:00 |
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a49f946f2f
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Add missing modify in atom_vec_sphere_kokkos
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2018-07-10 10:04:13 -06:00 |
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8c3cbad7ae
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Fix runtime error in fix_nve_kokkos
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2018-07-10 09:15:24 -06:00 |
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4d5635a3c4
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Fixed virial contribution from PLUMED
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2018-07-10 16:01:45 +01:00 |
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ca8b109a1c
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Fix issues with rmass in KOKKOS package
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2018-07-10 08:59:06 -06:00 |
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1ed25d195b
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convert c-style includes for c-library calls to c++-style
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2018-07-10 09:48:49 -04:00 |
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