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15143 Commits

Author SHA1 Message Date
Stan Gerald Moore (stamoor) e6b5112ddc Fix issues in ewald_dipole 2018-09-13 14:36:54 -06:00
julient31 16911adcea Commit1 JT 083018 
- started to work on ewald_dipole (not yet triclinic)
- compiles and runs (no memory issue)
- check the energy accuracy
 2018-08-30 07:33:25 -06:00
julient31 cf1d421e10 Commit JT 082318 
- corrected memory errors in pppm_dipole and pppm_dipole_spin
- created fm_long in atom_vec_spin
- fm_long added to fm in initial_integrate (in ComputeInteractionsSpin)
 2018-08-23 15:18:30 -06:00
julient31 8d79db03d3 Commit1 JT 082118 
- created pppm_dipole_spin.h/cpp (child-class of pppm_dipole)
- improved pair_spin_long.h/cpp
- created documentation for pair_spin_long
- new 3xN fm_long vector in atom_vec_spin (with associated comm)
 2018-08-21 13:47:38 -06:00
julient31 5e287033f7 Commit1 JT 081618 
- converted pppm_spin for long range spin-spin interactions
- modified kspace, pair,and pair_hybrid to add spinflag
 2018-08-16 10:13:18 -06:00
julient31 e1ab38439b Commit2 JT 081418 
- converted pppm_dipole toward spin quantities
- need to check if can handle ferrimagnets
 2018-08-14 17:09:44 -06:00
julient31 062c1a04fc Commit JT 081418 
- initial commit pppm_spin branch
- copied short_range spin files (src/SPIN)
- copied/renamed Stan's file (from pppm_dipole branch)
 2018-08-14 14:42:01 -06:00
Steve Plimpton 28c03e4518
Merge pull request #1046 from rbberger/gpu_fix_deprecated 
Replace deprecated CUDA functions calls in GPU package
 2018-08-10 09:30:02 -06:00
Steve Plimpton 6663fbeb11
Merge pull request #928 from akohlmey/fix-rcb-balance-issue 
Fix rcb balance issue
 2018-08-09 10:24:38 -06:00
Steve Plimpton 9dde50a4f2
Merge pull request #1042 from akohlmey/kokkos-vs-gpu-direct 
Kokkos vs gpu direct
 2018-08-09 09:25:24 -06:00
Steve Plimpton 08636889ca
Merge pull request #1043 from lammps/compute-cluster-atom 
bug fix for compute cluster/atom when computing values used to update…
 2018-08-09 09:15:09 -06:00
Steven J. Plimpton d5594350c4 change zero-size shrink box to original box 2018-08-09 08:50:11 -06:00
Axel Kohlmeyer 9521814441 rename Kokkos::gpu_direct to Kokkos::gpu_direct_flag 
This is for consistency with other parts of LAMMPS where
such variables have "flag" in their name. Also reduces
confusion with have_gpu_direct() function.

When we can safely detect, that GPU-direct is not available,
change the default setting of Kokkos::gpu_direct_flag from 1 to 0
 2018-08-09 04:52:58 -04:00
Axel Kohlmeyer dd9fed11dc use '-pk kokkos gpu/direct on/off' consistently in comments and docs 2018-08-09 04:16:22 -04:00
Richard Berger 65d11171c4 Replace functions which were deprecated since CUDA 5 2018-08-09 03:36:21 -04:00
Axel Kohlmeyer 01b8134746
Small tweak to GPU direct not available warning 2018-08-09 09:35:11 +02:00
Richard Berger 6d60075d3b GPU Package: Use __shfl_xor_sync starting with CUDA 9 2018-08-09 02:33:35 -04:00
Stan Moore 32658c20d4 Fix typo in gridcomm_kokkos 2018-08-08 17:07:12 -06:00
Stan Moore 1c550d8f39 Change defaults for GPU-direct to use comm host 2018-08-08 16:46:36 -06:00
Stan Moore d8aa6d534b Remove hardcoded GPU-direct in KOKKOS package 2018-08-08 16:09:41 -06:00
Steven J. Plimpton 9202896e75 bug fix for compute cluster/atom when computing values used to update a dynamic group 2018-08-08 09:31:16 -06:00
Steve Plimpton 985318203d
Merge pull request #1038 from stanmoore1/issue-1037 
KOKKOS Package bugfix: Workaround for issue #1037
 2018-08-08 08:42:21 -06:00
Steve Plimpton ff87cdb8f4
Merge pull request #1041 from rbberger/fix_gpu_segfault 
Add extra check for OpenCL timers
 2018-08-08 08:41:32 -06:00
Steve Plimpton a3fad229ab
Merge pull request #1040 from lammps/natom 
enable more correct natoms computation when atoms are lost
 2018-08-08 08:41:15 -06:00
Steve Plimpton fac5e29f48
Merge pull request #994 from danicholson/user-uef-image-flags 
USER-UEF support for image flags
 2018-08-08 08:40:56 -06:00
Axel Kohlmeyer 64e152bced add some notes about GPU-direct support requirements to the manual 2018-08-08 14:25:49 +02:00
Axel Kohlmeyer 5d87e0c651 add wrapper for MPI implementation specific GPU-direct detection 
this adds a local wrapper function have_gpu_direct(), that informs about
the support for GPU-direct, if possible and add a warning message in case
it cannot be detected or is not available and using more than 1 MPI rank.
 2018-08-08 13:57:41 +02:00
Axel Kohlmeyer 3d537850fd make communication settings consistent, in case the package command is used multiple times. 2018-08-08 10:20:24 +02:00
Axel Kohlmeyer b6c458192c reword misleading message about GPU usage 2018-08-08 10:19:48 +02:00
Richard Berger ac7aeb6862 Add extra check for OpenCL timers 
Fixes issue #1034 by preventing time() to access non-existent OpenCL events
 2018-08-07 21:43:59 -04:00
Steven J. Plimpton d27215b7e1 enable more correct natoms computation when atoms are lost 2018-08-07 15:05:07 -06:00
Stan Moore 32917f4caa Workaround for issue 1037 2018-08-06 10:50:06 -06:00
Steve Plimpton e88311235f
Merge pull request #1033 from lammps/doc-reorg-commands 
replace Section_commands.txt file
 2018-08-06 08:20:59 -06:00
Steve Plimpton 78bddacd88
Merge pull request #1032 from lammps/slope 
bug-fix for slope() function in variable
 2018-08-06 08:20:32 -06:00
Richard Berger fba9f0aaae Fix various links 2018-08-06 00:10:06 -04:00
Richard Berger 6927ed5eb9 Fix pair body rounded polygon and polyhedron links 2018-08-06 00:01:38 -04:00
Richard Berger 6de3dab72a Remove duplicates 2018-08-05 23:59:52 -04:00
Steven J. Plimpton 82744773b3 replace Section_commands.txt file 2018-08-03 16:04:54 -06:00
Steve Plimpton 31c3c6c93e
Merge pull request #1031 from akohlmey/cmake-cross-linux-mingw 
Allow cross-compiling from linux to windows with cmake
 2018-08-03 14:55:03 -06:00
Steve Plimpton 382e3b08ac
Merge pull request #1028 from lammps/doc-reorg-intro-howto 
changes for Intro and Howto doc pages
 2018-08-03 14:54:34 -06:00
Steven J. Plimpton 5789ef9128 bug-fix for slope() function in variable 2018-08-03 10:08:02 -06:00
Richard Berger 2321c8ff37 Merge remote-tracking branch 'origin/master' into doc-reorg-intro-howto 2018-08-03 00:12:58 -04:00
Richard Berger 9cc75792d6 Update lammps.book 2018-08-02 23:29:29 -04:00
Steven J. Plimpton f330013584 lost SPIN in package list 2018-08-02 14:26:02 -06:00
Steven J. Plimpton 39f61a78f2 couple more doc page tweaks 2018-08-02 14:09:00 -06:00
Steven J. Plimpton c105e21a73 more mods to Intro section 2018-08-02 13:58:25 -06:00
Steve Plimpton 1b0a8fdc9b
Merge pull request #942 from tootea/nhfixes 
Fix discrepancies between fix_nh and papers
 2018-08-02 11:16:54 -06:00
Steven J. Plimpton fb03924e83 patch 2Aug18 2018-08-02 11:12:57 -06:00
Axel Kohlmeyer 4faeda28ee allow cross-compiling from linux to windows with cmake 2018-08-02 06:38:25 -04:00
Steve Plimpton ad88ecd3ef
Merge pull request #1030 from akohlmey/collected-small-fixes 
Collected small fixes for the next patch release
 2018-08-01 10:54:31 -06:00